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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1,800
| 10.955301
| 10.955301
| 0.235049
| -0.574369
| 0.745168
| 202.217
| 192.137
| 202.085461
| 76
| 0
| 0.253591
| -0.382918
| 0.382918
| 0.253591
| 1.266667
| 1.933333
| 2.466667
| 16.146534
| 10.273696
| 2.119552
| -2.027019
| 2.152573
| -2.128572
| 5.967283
| 0.100092
| 2.613255
| 2.51643
| 489.378425
| 10.836499
| 7.921478
| 7.921478
| 7.198377
| 4.386246
| 4.386246
| 3.055088
| 3.055088
| 2.072666
| 2.072666
| 1.322694
| 1.322694
| -2.3
| 3,825.805889
| 9.26263
| 3.451604
| 1.544212
| 86.301976
| 11.467335
| 11.381314
| 0
| 0
| 5.90718
| 0
| 4.794537
| 4.681803
| 5.098682
| 0
| 18.199101
| 12.132734
| 0
| 11.88423
| 4.794537
| 11.725043
| 0
| 9.780485
| 5.733667
| 0
| 5.733667
| 42.09213
| 0
| 5.687386
| 11.467335
| 5.817863
| 0
| 0
| 15.687664
| 0
| 0
| 10.357989
| 36.528679
| 0
| 5.687386
| 0
| 86.93
| 5.90718
| 4.794537
| 0
| 11.381314
| 0
| 5.687386
| 10.878647
| 0
| 30.331835
| 5.098682
| 11.467335
| 1.472315
| 0
| 10.955301
| 3.998056
| 11.898671
| -0.316314
| 9.292898
| 1.365741
| 0
| 0
| 0
| 15
| 4
| 5
| 0
| 0
| 0
| 1
| 1
| 2
| 4
| 2
| 5
| 2
| 0
| 0
| 0
| 2
| 0.5534
| 56.4943
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C1=CC=C(C=C1)N2C(=C(C=N2)C(=O)N)N
|
1,801
| 11.508648
| 11.508648
| 0.115613
| -0.856433
| 0.464265
| 243.219
| 230.115
| 243.085521
| 94
| 0
| 0.330075
| -0.393569
| 0.393569
| 0.330075
| 1.588235
| 2.294118
| 2.882353
| 16.542688
| 10.169477
| 2.344938
| -2.138807
| 2.266714
| -2.332117
| 5.298372
| -0.045809
| 2.645469
| 2.335396
| 522.09799
| 12.576986
| 8.867351
| 8.867351
| 8.024076
| 5.079513
| 5.079513
| 3.865797
| 3.865797
| 2.689697
| 2.689697
| 1.765071
| 1.765071
| -1.64
| 7,965.508655
| 11.834053
| 4.319294
| 2.094953
| 95.264498
| 20.683585
| 18.019254
| 0
| 0
| 5.559267
| 5.689743
| 14.345615
| 4.794537
| 0
| 0
| 0
| 0
| 12.617665
| 12.710848
| 14.949918
| 5.687386
| 0
| 9.551078
| 0
| 24.856656
| 12.340549
| 27.034928
| 0
| 0
| 16.982678
| 5.687386
| 0
| 0
| 38.578948
| 4.736863
| 0
| 12.648723
| 15.785918
| 0
| 0
| 0
| 130.57
| 29.684844
| 14.695602
| 0
| 18.71509
| 0
| 10.763943
| 0
| 0
| 4.983979
| 0
| 15.577058
| 6.362831
| 0
| 24.610657
| 18.446143
| 3.942318
| 0
| 0
| -1.019938
| -0.342011
| 0
| 0.555556
| 17
| 5
| 8
| 0
| 1
| 1
| 0
| 1
| 1
| 7
| 4
| 8
| 2
| 0
| 1
| 1
| 2
| -2.2405
| 57.3547
| 0
| 2
| 2
| 1
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C1C(C(OC1N2C=C(C(=O)NC2=O)N)CO)O
|
1,802
| 12.834859
| 12.834859
| 0.061898
| -0.595498
| 0.672542
| 408.277
| 394.165
| 406.993924
| 124
| 0
| 0.359021
| -0.461197
| 0.461197
| 0.359021
| 1.333333
| 2
| 2.625
| 79.918732
| 10.176243
| 2.238319
| -2.091891
| 2.369681
| -2.24848
| 9.109601
| 0.051963
| 2.843533
| 2.371404
| 992.455662
| 17.430357
| 12.999243
| 15.401736
| 11.434759
| 7.186248
| 8.795742
| 5.1116
| 7.481698
| 3.482877
| 5.172362
| 2.348502
| 4.043018
| -2.19
| 287,947.488681
| 16.660232
| 6.36843
| 2.714962
| 149.532042
| 10.47053
| 5.001082
| 5.693928
| 0
| 5.559267
| 5.969305
| 4.794537
| 4.794537
| 9.780485
| 11.336786
| 17.696186
| 41.910152
| 5.386224
| 21.466908
| 9.5314
| 49.009565
| 0
| 9.780485
| 0
| 13.847474
| 12.340549
| 49.663067
| 0
| 5.687386
| 11.292934
| 5.001082
| 0
| 27.26673
| 22.356672
| 4.736863
| 6.923737
| 22.975654
| 32.846421
| 0
| 16.459835
| 0
| 87.21
| 5.969305
| 9.589074
| 0
| 23.246301
| 19.861108
| 5.563451
| 16.018589
| 19.056471
| 19.056471
| 21.028626
| 10.47053
| 6.842535
| 4.541066
| 25.146842
| 5.234991
| 7.282855
| -0.595498
| 7.263263
| 0
| 3.867278
| 0
| 0.1875
| 24
| 2
| 6
| 0
| 0
| 0
| 1
| 2
| 3
| 7
| 1
| 8
| 3
| 0
| 0
| 0
| 3
| 3.27702
| 98.0229
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 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
| 1
| 0
| 0
|
CCOC(=O)C1=NN(C(=O)C2=C(SC(=C21)Br)N)C3=CC=C(C=C3)C
|
1,803
| 11.470871
| 11.470871
| 0.196302
| -1.349931
| 0.426247
| 244.207
| 232.111
| 244.080769
| 94
| 0
| 0.353776
| -0.393567
| 0.393567
| 0.353776
| 1.470588
| 2.176471
| 2.705882
| 16.563083
| 10.129409
| 2.433657
| -2.155752
| 2.271406
| -2.359718
| 5.096429
| -0.055401
| 2.565407
| 2.319695
| 463.473915
| 12.576986
| 8.670987
| 8.670987
| 8.040913
| 4.874101
| 4.874101
| 3.633273
| 3.633273
| 2.536794
| 2.536794
| 1.639721
| 1.639721
| -1.55
| 7,816.794256
| 11.92154
| 4.37275
| 2.001771
| 95.116857
| 25.790113
| 24.639219
| 6.227901
| 5.948339
| 0
| 5.689743
| 4.5671
| 9.778516
| 4.983979
| 0
| 0
| 0
| 0
| 6.606882
| 20.056445
| 5.948339
| 0
| 14.535057
| 0
| 24.5398
| 12.340549
| 16.811601
| 0
| 0
| 11.423411
| 5.948339
| 0
| 0
| 54.77342
| 4.736863
| 0
| 6.227901
| 11.121857
| 0
| 0
| 0
| 143.72
| 36.836426
| 15.007592
| 0
| 5.948339
| 0
| 10.89442
| 0
| 0
| 0
| 9.967957
| 15.577058
| 6.036694
| 0
| 18.42747
| 28.089891
| 4.456252
| -0.196302
| 0
| -3.674428
| -0.47291
| 0
| 0.625
| 17
| 5
| 9
| 0
| 1
| 1
| 0
| 1
| 1
| 9
| 4
| 9
| 2
| 0
| 1
| 1
| 2
| -3.168
| 53.7138
| 0
| 3
| 3
| 1
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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=NC(=NC(=O)N1C2C(C(C(O2)CO)O)O)N
|
1,804
| 11.678908
| 11.678908
| 0.007516
| -4.674934
| 0.483442
| 387.079
| 374.983
| 385.951464
| 118
| 0
| 0.469171
| -0.390147
| 0.469171
| 0.390147
| 1.52381
| 2.190476
| 2.809524
| 79.918731
| 10.169869
| 2.366163
| -2.159762
| 2.375759
| -2.32382
| 9.102893
| -0.045111
| 2.715744
| 2.140956
| 681.060604
| 15.784093
| 10.378889
| 12.859312
| 9.670522
| 5.717415
| 8.04071
| 4.362161
| 6.455851
| 2.845715
| 3.896006
| 1.881085
| 2.541914
| -0.81
| 37,537.018654
| 16.558628
| 6.127713
| 4.09991
| 125.249544
| 19.630214
| 12.331868
| 0
| 0
| 5.559267
| 13.512441
| 18.869363
| 9.359585
| 0
| 0
| 0
| 15.929944
| 12.617665
| 17.183568
| 28.719009
| 23.752641
| 0
| 9.551078
| 0
| 24.856656
| 6.606882
| 31.507648
| 0
| 0
| 11.24901
| 0
| 0
| 23.752641
| 43.259244
| 13.825658
| 0
| 12.648723
| 20.258637
| 0
| 0
| 0
| 151.08
| 44.114423
| 19.26065
| 0
| 10.893541
| 0
| 4.5671
| 6.196844
| 0
| 0
| 25.43767
| 14.523686
| 21.385331
| 2.965161
| 42.189801
| 9.775315
| -1.325801
| 0
| 0
| -1.732748
| -0.526569
| -4.674934
| 0.555556
| 21
| 4
| 10
| 0
| 1
| 1
| 0
| 1
| 1
| 7
| 4
| 12
| 4
| 0
| 1
| 1
| 2
| -0.9432
| 71.5526
| 0
| 1
| 1
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(C(OC1N2C=C(C(=O)NC2=O)Br)COP(=O)(O)O)O
|
1,805
| 10.274792
| 10.274792
| 0.055556
| -1.230903
| 0.272188
| 211.999
| 205.951
| 210.94802
| 58
| 0
| 0.319812
| -0.346834
| 0.346834
| 0.319812
| 1.5
| 2
| 2.3
| 79.918737
| 10.331727
| 2.425194
| -2.225178
| 2.220161
| -2.445766
| 9.095925
| -0.552131
| 1.89074
| 2.563226
| 144.193018
| 7.612884
| 5.079492
| 6.665488
| 4.650482
| 2.639545
| 3.432543
| 1.989889
| 3.465997
| 1.140329
| 1.887729
| 0.602111
| 0.925851
| -0.2
| 173.948064
| 7.902041
| 2.811342
| 1.444768
| 65.57586
| 9.473726
| 20.006706
| 0
| 0
| 0
| 4.448193
| 10.114318
| 0
| 0
| 0
| 0
| 0
| 20.853255
| 0
| 14.397037
| 15.929944
| 0
| 0
| 0
| 4.448193
| 20.006706
| 10.114318
| 0
| 0
| 0
| 0
| 0
| 15.929944
| 29.378211
| 9.473726
| 10.114318
| 0
| 0
| 0
| 0
| 0
| 61.6
| 9.371504
| 10.114318
| 0
| 20.006706
| 0
| 0
| 0
| 0
| 0
| 15.929944
| 9.473726
| 8.240347
| 2.911111
| 9.822569
| 10.274792
| 0
| 0
| 0
| 0
| 0.251181
| 0
| 1
| 10
| 0
| 5
| 0
| 1
| 1
| 0
| 0
| 0
| 4
| 0
| 6
| 1
| 0
| 1
| 1
| 1
| 0.3586
| 35.4234
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
|
C1C(COCO1)([N+](=O)[O-])Br
|
1,806
| 10.514537
| 10.514537
| 0.411458
| -0.464074
| 0.734488
| 201.023
| 195.983
| 199.958525
| 52
| 0
| 0.249803
| -0.36555
| 0.36555
| 0.249803
| 1.6
| 2.3
| 2.7
| 79.918731
| 10.270884
| 1.98267
| -1.921961
| 2.077215
| -2.103065
| 9.102984
| 0.099965
| 1.875714
| 3.069899
| 261.679658
| 7.560478
| 5.042827
| 6.628824
| 4.698377
| 2.60288
| 3.395878
| 1.756085
| 2.67176
| 0.989395
| 1.423065
| 0.546612
| 0.911451
| -0.9
| 178.192787
| 7.20989
| 2.788887
| 1.539485
| 66.384954
| 5.733667
| 0
| 0
| 5.90718
| 0
| 0
| 9.778516
| 0
| 0
| 0
| 0
| 21.996311
| 16.866407
| 5.563451
| 4.794537
| 21.837124
| 0
| 4.983979
| 5.733667
| 0
| 0
| 28.496225
| 0
| 0
| 5.733667
| 0
| 0
| 15.929944
| 10.891158
| 0
| 0
| 10.357989
| 22.932774
| 0
| 0
| 0
| 55.98
| 5.90718
| 4.794537
| 0
| 0
| 5.563451
| 4.47272
| 6.196844
| 12.263211
| 0
| 20.913922
| 5.733667
| 0.753519
| 3.160139
| 14.272292
| 0
| 5.394329
| -0.464074
| 1.62037
| 3.013426
| 0
| 0
| 0
| 10
| 2
| 3
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 4
| 1
| 0
| 0
| 0
| 1
| 0.943
| 40.4549
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=C(C=NC=C1Br)C(=O)N
|
1,807
| 11.022986
| 11.022986
| 0.405742
| -0.405742
| 0.687834
| 203.245
| 190.141
| 203.105862
| 78
| 0
| 0.24822
| -0.365599
| 0.365599
| 0.24822
| 1.4
| 2.2
| 2.866667
| 16.146271
| 10.073599
| 2.058382
| -1.981976
| 2.193963
| -2.100857
| 5.973359
| 0.10002
| 2.612881
| 2.558725
| 501.502385
| 10.836499
| 8.286563
| 8.286563
| 7.219545
| 4.819985
| 4.819985
| 3.477202
| 3.477202
| 2.465616
| 2.465616
| 1.694015
| 1.694015
| -1.81
| 3,765.161603
| 9.733912
| 3.744478
| 1.712118
| 87.258358
| 16.451313
| 0
| 0
| 5.90718
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 0
| 36.728131
| 22.66322
| 0
| 4.794537
| 16.810105
| 0
| 4.983979
| 11.467335
| 6.420822
| 6.544756
| 35.522848
| 0
| 0
| 11.467335
| 0
| 0
| 0
| 17.435915
| 6.420822
| 0
| 15.92144
| 24.395945
| 0
| 10.902925
| 0
| 84.9
| 5.90718
| 4.794537
| 0
| 0
| 12.108208
| 22.887198
| 0
| 12.132734
| 12.263211
| 4.983979
| 11.467335
| 0
| 0
| 14.154426
| 1.024769
| 13.379064
| -0.405742
| 5.37698
| 2.712813
| 0.591024
| 0
| 0.181818
| 15
| 5
| 4
| 0
| 0
| 0
| 1
| 1
| 2
| 2
| 3
| 4
| 3
| 0
| 0
| 0
| 2
| 0.768
| 59.575
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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=CC2=C(C=C1C(=O)N)C(=CN2)CCN
|
1,808
| 11.540385
| 11.540385
| 0.01972
| -1.234375
| 0.569911
| 261.665
| 249.569
| 261.051634
| 94
| 0
| 0.351213
| -0.387469
| 0.387469
| 0.351213
| 1.529412
| 2.235294
| 2.764706
| 35.495663
| 10.136564
| 2.430692
| -2.162357
| 2.282866
| -2.353174
| 6.178423
| -0.034179
| 2.565407
| 2.319695
| 465.799343
| 12.576986
| 8.731874
| 9.487803
| 8.040913
| 4.965338
| 5.49986
| 3.742837
| 4.051444
| 2.61497
| 2.919133
| 1.705987
| 1.961277
| -1.15
| 7,816.794256
| 12.310689
| 4.612891
| 2.140008
| 101.406242
| 20.683585
| 24.129762
| 6.227901
| 0
| 0
| 5.689743
| 4.5671
| 4.794537
| 4.983979
| 11.60094
| 0
| 6.066367
| 6.196844
| 5.880003
| 14.949918
| 17.418803
| 0
| 9.551078
| 0
| 24.5398
| 11.613671
| 22.747491
| 0
| 0
| 11.423411
| 5.817863
| 0
| 11.60094
| 43.956036
| 4.736863
| 0
| 6.227901
| 17.057748
| 0
| 0
| 0
| 110.6
| 30.229544
| 15.007592
| 0
| 11.697866
| 0
| 4.5671
| 12.263211
| 0
| 0
| 4.983979
| 22.07147
| 6.35833
| 5.566644
| 15.048337
| 19.368531
| 4.687301
| 0.096738
| 1.400678
| -2.748781
| 0
| 0
| 0.555556
| 17
| 4
| 7
| 0
| 1
| 1
| 0
| 1
| 1
| 7
| 3
| 8
| 2
| 0
| 1
| 1
| 2
| -1.3165
| 59.553
| 0
| 2
| 2
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CN(C(=O)N=C1N)C2C(C(C(O2)CCl)O)O
|
1,809
| 10.333796
| 10.333796
| 1.030278
| -2.288611
| 0.414339
| 190.107
| 184.059
| 190.01245
| 74
| 0
| 0.180463
| -0.547211
| 0.547211
| 0.180463
| 1.153846
| 1.615385
| 1.923077
| 16.413473
| 10.086772
| 2.202699
| -2.170914
| 1.983123
| -2.452904
| 6.312752
| -0.318239
| 2.018378
| 4.147143
| 233.137266
| 10.593858
| 6.297476
| 6.297476
| 5.857948
| 3.170829
| 3.170829
| 2.245979
| 2.245979
| 1.228159
| 1.228159
| 0.541996
| 0.541996
| -1.47
| 442.02479
| 11.53
| 4.529841
| 3.629069
| 72.225463
| 30.015184
| 12.073272
| 5.783245
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 6.420822
| 12.073272
| 34.809721
| 17.721856
| 0
| 0
| 0
| 18.628754
| 0
| 0
| 0
| 0
| 10.213055
| 0
| 0
| 0
| 40.142843
| 14.383612
| 0
| 6.420822
| 0
| 0
| 0
| 0
| 137.79
| 36.35061
| 24.596666
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 10.213055
| 0
| 0
| 30.041197
| 36.980057
| 0
| -5.531439
| 0
| -5.323148
| 0
| 0
| 0.5
| 13
| 2
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 2
| 7
| 5
| 0
| 0
| 0
| 0
| -4.8328
| 31.6516
| 2
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C(C(C(C(=O)[O-])O)O)C(=O)C(=O)[O-]
|
1,810
| 12.962852
| 12.962852
| 0.057623
| -0.533618
| 0.830091
| 338.359
| 320.215
| 338.115424
| 128
| 0
| 0.177112
| -0.507822
| 0.507822
| 0.177112
| 1.16
| 1.96
| 2.76
| 16.504798
| 9.859019
| 2.352045
| -2.322686
| 2.441865
| -2.308244
| 6.045129
| 0.088636
| 2.550601
| 1.806097
| 910.542799
| 17.76722
| 13.945081
| 13.945081
| 11.854974
| 8.097385
| 8.097385
| 6.863863
| 6.863863
| 4.548077
| 4.548077
| 3.237986
| 3.237986
| -2.95
| 479,920.998511
| 15.570313
| 5.275648
| 2.520736
| 144.683849
| 19.686781
| 35.20598
| 5.783245
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 6.066367
| 44.198616
| 11.629819
| 17.044809
| 24.481318
| 11.859265
| 0
| 0
| 0
| 25.366431
| 6.606882
| 53.09821
| 0
| 22.998047
| 9.473726
| 0
| 22.998047
| 0
| 28.204233
| 0
| 0
| 41.250272
| 36.407855
| 0
| 6.07602
| 0
| 75.99
| 11.518957
| 15.007592
| 0
| 23.889151
| 28.189378
| 0
| 12.132734
| 18.199101
| 25.999515
| 0
| 9.473726
| 11.74338
| 0
| 12.962852
| 19.685348
| 1.161315
| 0.437724
| 7.756412
| 3.688406
| 3.981229
| 0
| 0.25
| 25
| 2
| 5
| 0
| 2
| 2
| 2
| 0
| 2
| 5
| 2
| 5
| 1
| 0
| 0
| 0
| 4
| 3.6409
| 92.5211
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1(C=CC2=C(C=CC(=C2O1)C3COC4=C(C3=O)C=CC(=C4)O)O)C
|
1,811
| 11.605603
| 11.605603
| 0.022741
| -5.39512
| 0.197422
| 507.182
| 491.054
| 506.995745
| 174
| 0
| 0.480704
| -0.387389
| 0.480704
| 0.387389
| 1.096774
| 1.774194
| 2.387097
| 31.270321
| 10.128008
| 2.495578
| -2.21546
| 2.575469
| -2.348839
| 7.602484
| -0.049721
| 3.132884
| 1.875611
| 1,098.784407
| 23.18987
| 14.920073
| 17.603355
| 14.168234
| 7.914345
| 12.470384
| 6.035803
| 10.057437
| 3.844541
| 6.514317
| 2.733856
| 4.878963
| -1.36
| 3,844,089.586012
| 24.285736
| 8.532213
| 5.910899
| 171.218329
| 40.044116
| 30.15592
| 17.692941
| 0
| 0
| 23.468091
| 13.614594
| 28.64708
| 4.310631
| 0
| 0
| 0
| 0
| 12.934202
| 61.363719
| 40.449832
| 0
| 19.519035
| 0
| 24.5398
| 12.340549
| 12.65464
| 0
| 0
| 5.733667
| 5.817863
| 0
| 23.468091
| 74.011402
| 31.790134
| 0
| 6.227901
| 12.65464
| 0
| 11.163878
| 0
| 279.13
| 54.614774
| 33.481907
| 0
| 16.981741
| 0
| 17.22174
| 0
| 0
| 0
| 28.310061
| 20.257354
| 52.850535
| 0
| 56.527255
| 10.407143
| 5.822466
| -0.022741
| 0
| -4.49452
| -0.989865
| -15.850273
| 0.5
| 31
| 8
| 18
| 0
| 1
| 1
| 0
| 2
| 2
| 13
| 7
| 21
| 8
| 0
| 1
| 1
| 3
| -1.629
| 95.4757
| 0
| 1
| 1
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 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)O)O)OP(=O)(O)O)N
|
1,812
| 11.680134
| 11.680134
| 0.208662
| -0.815829
| 0.625838
| 256.258
| 240.13
| 256.105922
| 100
| 0
| 0.32996
| -0.393569
| 0.393569
| 0.32996
| 1.555556
| 2.277778
| 2.833333
| 16.54268
| 10.164966
| 2.345121
| -2.144725
| 2.26616
| -2.337429
| 5.043778
| -0.045947
| 2.7028
| 2.349478
| 534.970489
| 13.284093
| 9.997107
| 9.997107
| 8.562081
| 5.851498
| 5.851498
| 4.289247
| 4.289247
| 3.116812
| 3.116812
| 2.043072
| 2.043072
| -1.44
| 13,649.139598
| 13.002609
| 5.049061
| 2.241472
| 102.654491
| 14.949918
| 12.331868
| 0
| 0
| 5.559267
| 5.689743
| 14.345615
| 4.794537
| 0
| 0
| 6.923737
| 6.420822
| 18.181117
| 12.710848
| 14.949918
| 0
| 0
| 9.551078
| 0
| 38.201214
| 6.606882
| 32.59838
| 0
| 0
| 11.24901
| 0
| 0
| 0
| 38.578948
| 11.157685
| 0
| 25.135911
| 15.785918
| 0
| 0
| 0
| 104.55
| 29.684844
| 14.695602
| 0
| 13.027704
| 11.984273
| 0
| 10.763943
| 6.923737
| 0
| 4.983979
| 9.84339
| 6.619137
| 0
| 25.314642
| 18.605452
| -0.510063
| 0
| 0
| -0.02587
| 1.496701
| 0
| 0.636364
| 18
| 3
| 7
| 0
| 1
| 1
| 0
| 1
| 1
| 6
| 3
| 7
| 3
| 0
| 1
| 1
| 2
| -1.2603
| 62.3203
| 0
| 2
| 2
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O
|
1,813
| 13.402677
| 13.402677
| 0.042654
| -4.532086
| 0.376569
| 417.286
| 400.15
| 417.073729
| 152
| 0
| 0.527025
| -0.404135
| 0.527025
| 0.404135
| 1.357143
| 2.035714
| 2.714286
| 31.204695
| 10.169696
| 2.376714
| -2.180884
| 2.444422
| -2.336199
| 7.473896
| -0.044948
| 2.987693
| 1.627984
| 1,007.580974
| 20.474327
| 14.226675
| 15.121102
| 13.142668
| 8.014156
| 9.509601
| 6.000463
| 7.378348
| 3.941554
| 4.858453
| 2.566425
| 3.342567
| -2.5
| 1,543,884.554626
| 20.239835
| 7.856075
| 4.664984
| 156.263828
| 20.100805
| 18.081379
| 0
| 5.817221
| 5.559267
| 13.512441
| 23.762774
| 9.359585
| 4.390415
| 0
| 0
| 24.265468
| 12.108208
| 18.907692
| 32.73976
| 13.510083
| 0
| 9.551078
| 0
| 24.856656
| 12.340549
| 57.117617
| 0
| 5.749512
| 21.506425
| 10.077801
| 5.749512
| 7.822697
| 38.365832
| 13.825658
| 5.817221
| 12.648723
| 40.051386
| 0
| 0
| 0
| 166.1
| 49.931644
| 28.544477
| 0
| 12.170333
| 11.88423
| 4.5671
| 24.265468
| 4.983979
| 0
| 0
| 19.518025
| 41.270801
| 0
| 34.402232
| 10.040479
| 3.834007
| -1.15721
| 5.667605
| -2.846268
| -0.540672
| -4.532086
| 0.333333
| 28
| 5
| 11
| 0
| 1
| 1
| 1
| 1
| 2
| 9
| 4
| 13
| 6
| 0
| 1
| 1
| 3
| 0.1023
| 93.0742
| 0
| 1
| 1
| 1
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 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
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(C(OC1N2C=C(C(=O)NC2=O)F)COP(=O)(O)OC3=CC=C(C=C3)N)O
|
1,814
| 13.162031
| 13.162031
| 0.138318
| -4.727434
| 0.484616
| 326.173
| 314.077
| 326.03153
| 118
| 0
| 0.469171
| -0.390147
| 0.469171
| 0.390147
| 1.52381
| 2.190476
| 2.809524
| 31.204462
| 10.169697
| 2.367094
| -2.158023
| 2.375251
| -2.336047
| 7.458296
| -0.045335
| 2.715744
| 2.140956
| 681.060604
| 15.784093
| 10.378889
| 11.273316
| 9.670522
| 5.717415
| 7.247712
| 4.362161
| 5.601514
| 2.845715
| 3.331135
| 1.881085
| 2.2222
| -1.36
| 37,537.018654
| 16.018207
| 5.793888
| 3.844516
| 115.547532
| 19.630214
| 12.331868
| 0
| 5.817221
| 5.559267
| 13.512441
| 18.869363
| 9.359585
| 4.390415
| 0
| 0
| 0
| 6.420822
| 18.907692
| 33.109424
| 7.822697
| 0
| 9.551078
| 0
| 24.856656
| 6.606882
| 32.852149
| 0
| 0
| 11.24901
| 4.390415
| 0
| 7.822697
| 43.259244
| 13.825658
| 5.817221
| 12.648723
| 15.785918
| 0
| 0
| 0
| 151.08
| 49.931644
| 23.651065
| 0
| 6.420822
| 6.196844
| 4.5671
| 0
| 4.983979
| 0
| 4.523747
| 14.523686
| 33.85862
| 0
| 41.300941
| 9.693284
| -2.119135
| -1.205919
| 0
| -2.886201
| -0.608601
| -4.727434
| 0.555556
| 21
| 4
| 10
| 0
| 1
| 1
| 0
| 1
| 1
| 7
| 4
| 12
| 4
| 0
| 1
| 1
| 2
| -1.5666
| 63.8106
| 0
| 1
| 1
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(C(OC1N2C=C(C(=O)NC2=O)F)COP(=O)(O)O)O
|
1,815
| 13.502312
| 13.502312
| 0.366019
| -1.596989
| 0.429351
| 262.193
| 251.105
| 262.060114
| 100
| 0
| 0.332293
| -0.393567
| 0.393567
| 0.332293
| 1.388889
| 2.055556
| 2.555556
| 19.143031
| 10.127936
| 2.441095
| -2.169372
| 2.278721
| -2.391237
| 4.942472
| -0.059995
| 2.556793
| 2.449173
| 554.724222
| 13.447229
| 8.985422
| 8.985422
| 8.451596
| 5.092272
| 5.092272
| 3.860324
| 3.860324
| 2.700898
| 2.700898
| 1.806854
| 1.806854
| -1.55
| 11,060.686317
| 12.895317
| 4.611188
| 1.967512
| 98.884376
| 20.056445
| 18.311899
| 6.227901
| 5.947697
| 5.559267
| 5.689743
| 9.778516
| 9.361637
| 4.390415
| 0
| 0
| 0
| 0
| 12.673249
| 24.44686
| 0
| 0
| 9.551078
| 0
| 24.5398
| 6.606882
| 32.852149
| 0
| 0
| 11.24901
| 4.390415
| 0
| 0
| 49.789441
| 4.736863
| 5.947697
| 6.227901
| 15.655441
| 0
| 0
| 0
| 124.78
| 48.34339
| 24.192544
| 0
| 0
| 10.633467
| 0
| 0
| 4.983979
| 0
| 0
| 9.84339
| 18.841948
| 0
| 24.071582
| 27.973469
| -2.045988
| -1.209639
| 0.510053
| -5.705363
| -0.602729
| 0
| 0.555556
| 18
| 4
| 8
| 0
| 1
| 1
| 0
| 1
| 1
| 7
| 4
| 9
| 2
| 0
| 1
| 1
| 2
| -2.7128
| 54.2901
| 0
| 3
| 3
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=C(N(C(=O)NC1=O)C2C(C(C(O2)CO)O)O)F
|
1,816
| 14.094296
| 14.094296
| 0.17689
| -0.454705
| 0.72236
| 326.375
| 307.223
| 326.154289
| 124
| 0
| 0.253043
| -0.397628
| 0.397628
| 0.253043
| 1.166667
| 1.833333
| 2.541667
| 19.142189
| 10.039038
| 2.154641
| -2.126022
| 2.304769
| -2.310522
| 6.13091
| 0.095229
| 2.550537
| 2.107738
| 923.675065
| 17.26722
| 13.636305
| 13.636305
| 11.486071
| 7.681237
| 7.681237
| 5.922399
| 5.922399
| 3.915958
| 3.915958
| 2.655995
| 2.655995
| -2.73
| 271,050.632882
| 16.139208
| 6.408981
| 2.878642
| 138.815735
| 15.950366
| 11.333922
| 0
| 0
| 5.90718
| 0
| 4.794537
| 9.374394
| 0
| 0
| 24.265468
| 26.228078
| 23.861961
| 16.767538
| 9.184952
| 33.400416
| 0
| 15.200677
| 0
| 0
| 32.918524
| 47.778875
| 0
| 0
| 11.050456
| 10.077801
| 0
| 0
| 42.975925
| 0
| 5.817221
| 10.357989
| 36.398202
| 0
| 21.80585
| 0
| 71.25
| 5.817221
| 9.184952
| 0
| 11.42388
| 34.084743
| 6.544756
| 6.066367
| 30.331835
| 18.995254
| 10.300767
| 5.733667
| 14.094296
| 0
| 18.81899
| 4.044795
| 7.596211
| -0.700039
| 9.876147
| 0
| 1.239363
| 3.863571
| 0.222222
| 24
| 3
| 5
| 0
| 0
| 0
| 2
| 1
| 3
| 4
| 2
| 6
| 4
| 0
| 0
| 0
| 3
| 2.4007
| 94.5066
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 1
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 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
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN(C)CCNC(=O)C1=CC=CC2=C(C3=C(C(=CC=C3)F)N=C21)N
|
1,817
| 13.097205
| 13.097205
| 0.03545
| -4.39596
| 0.576532
| 273.2
| 260.096
| 273.056623
| 98
| 0
| 0.469076
| -0.360887
| 0.469076
| 0.360887
| 1.388889
| 2.166667
| 2.888889
| 31.204461
| 10.093646
| 2.126764
| -2.039482
| 2.353733
| -1.942169
| 7.458264
| 0.194937
| 2.656727
| 1.995575
| 591.74078
| 13.173362
| 9.466823
| 10.36125
| 8.455308
| 5.411743
| 6.94204
| 3.931173
| 5.170526
| 2.579383
| 3.098307
| 1.803553
| 2.170487
| -1.2
| 11,878.227347
| 13.236814
| 5.199255
| 3.39809
| 102.834213
| 14.770802
| 5.817221
| 0
| 0
| 0
| 7.822697
| 4.523747
| 8.955463
| 0
| 0
| 0
| 36.604196
| 17.099769
| 6.606882
| 23.266034
| 18.725622
| 0
| 4.983979
| 0
| 12.841643
| 6.606882
| 35.776617
| 0
| 0
| 0
| 4.390415
| 0
| 7.822697
| 21.377684
| 15.509617
| 5.817221
| 11.984273
| 24.395945
| 0
| 10.902925
| 0
| 82.55
| 7.822697
| 8.955463
| 0
| 12.424103
| 12.841643
| 16.466376
| 12.132734
| 12.263211
| 0
| 9.507726
| 9.786823
| 27.909072
| 0
| 20.043748
| 0.7835
| 1.737147
| -0.310354
| 4.463121
| 2.777399
| -0.03545
| -4.39596
| 0.272727
| 18
| 3
| 5
| 0
| 0
| 0
| 1
| 1
| 2
| 2
| 3
| 7
| 5
| 0
| 0
| 0
| 2
| 2.3489
| 64.5738
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
C1=CC2=C(C=C1F)C(=CN2)CCCOP(=O)(O)O
|
1,818
| 12.685664
| 12.685664
| 0.07
| -1.044807
| 0.702976
| 179.15
| 173.102
| 179.038257
| 66
| 0
| 0.351829
| -0.476567
| 0.476567
| 0.351829
| 1.384615
| 2.153846
| 2.846154
| 19.142141
| 10.228104
| 2.064221
| -1.872039
| 2.157636
| -1.941384
| 5.931292
| 0.06913
| 2.462419
| 2.684752
| 475.419479
| 9.422285
| 6.542827
| 6.542827
| 6.164704
| 3.682097
| 3.682097
| 2.719738
| 2.719738
| 1.813199
| 1.813199
| 1.218714
| 1.218714
| -1.84
| 1,273.070758
| 7.790843
| 2.584955
| 1.261238
| 72.808461
| 10.090506
| 11.511149
| 0
| 0
| 0
| 5.969305
| 0
| 9.184952
| 0
| 0
| 0
| 24.265468
| 10.902925
| 0
| 14.29148
| 16.87223
| 0
| 4.983979
| 0
| 0
| 0
| 35.776617
| 0
| 0
| 0
| 4.390415
| 0
| 0
| 16.059811
| 0
| 5.817221
| 10.488465
| 24.265468
| 0
| 10.902925
| 0
| 53.09
| 5.969305
| 9.184952
| 0
| 11.511149
| 10.902925
| 0
| 24.265468
| 0
| 0
| 4.983979
| 5.106527
| 12.685664
| 0
| 13.186509
| 9.197198
| 0.693889
| -1.416623
| 5.486697
| 0
| 0
| 0
| 0
| 13
| 2
| 3
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 2
| 4
| 1
| 0
| 0
| 0
| 2
| 2.0052
| 45.216
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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=C1F)C=C(N2)C(=O)O
|
1,819
| 13.063346
| 13.063346
| 0.57096
| -1.523007
| 0.458972
| 262.193
| 251.105
| 262.060114
| 100
| 0
| 0.330216
| -0.393567
| 0.393567
| 0.330216
| 1.388889
| 2.055556
| 2.611111
| 19.142227
| 10.128248
| 2.4338
| -2.162476
| 2.272833
| -2.383004
| 4.940778
| -0.055404
| 2.610537
| 2.415933
| 554.724222
| 13.447229
| 8.985422
| 8.985422
| 8.451596
| 5.088189
| 5.088189
| 3.872441
| 3.872441
| 2.715632
| 2.715632
| 1.759598
| 1.759598
| -1.55
| 11,734.361832
| 12.895317
| 4.611188
| 1.967512
| 98.884376
| 20.056445
| 18.311899
| 6.227901
| 5.817221
| 5.559267
| 5.689743
| 14.345615
| 4.794537
| 4.390415
| 0
| 0
| 0
| 0
| 12.803726
| 24.44686
| 0
| 0
| 9.551078
| 0
| 24.5398
| 6.606882
| 32.852149
| 0
| 0
| 11.24901
| 4.390415
| 0
| 0
| 49.789441
| 4.736863
| 5.817221
| 6.227901
| 15.785918
| 0
| 0
| 0
| 124.78
| 48.212913
| 24.192544
| 0
| 0
| 10.763943
| 0
| 0
| 4.983979
| 0
| 0
| 9.84339
| 18.695852
| 0
| 23.962461
| 27.996208
| -2.181266
| -1.229316
| 0
| -4.836512
| -0.574095
| 0
| 0.555556
| 18
| 4
| 8
| 0
| 1
| 1
| 0
| 1
| 1
| 7
| 4
| 9
| 2
| 0
| 1
| 1
| 2
| -2.7128
| 54.2901
| 0
| 3
| 3
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=C(C(=O)NC(=O)N1C2C(C(C(O2)CO)O)O)F
|
1,820
| 11.830705
| 11.830705
| 0.012767
| -5.480597
| 0.158512
| 522.197
| 505.061
| 522.006644
| 180
| 0
| 0.479986
| -0.387419
| 0.479986
| 0.387419
| 1.21875
| 1.875
| 2.5
| 31.287813
| 10.128441
| 2.461187
| -2.194347
| 2.608323
| -2.333027
| 7.7023
| -0.050149
| 3.121629
| 1.722961
| 1,208.760413
| 24.060113
| 15.39551
| 18.078791
| 14.584736
| 8.189208
| 12.874525
| 6.332942
| 11.110326
| 3.948592
| 8.187896
| 2.756541
| 6.190935
| -1.56
| 5,486,896.752651
| 25.070244
| 8.659077
| 5.672773
| 175.755246
| 45.24121
| 23.959076
| 11.744602
| 5.948339
| 0
| 28.874941
| 13.885384
| 18.679123
| 9.29461
| 4.857802
| 0
| 0
| 0
| 12.934202
| 57.053088
| 40.427891
| 0
| 24.376837
| 0
| 24.5398
| 12.340549
| 16.681124
| 0
| 0
| 16.150736
| 5.948339
| 0
| 23.315674
| 74.224518
| 27.266386
| 0
| 6.227901
| 11.121857
| 0
| 11.163878
| 0
| 301.9
| 60.021623
| 38.48956
| 0
| 17.112217
| 0
| 15.752221
| 0
| 0
| 0
| 23.786314
| 20.257354
| 48.753995
| 0
| 58.373078
| 20.440105
| 4.524033
| -0.270477
| 0
| -5.213136
| -0.980894
| -16.210037
| 0.5
| 32
| 10
| 19
| 0
| 1
| 1
| 0
| 2
| 2
| 13
| 9
| 22
| 8
| 0
| 1
| 1
| 3
| -2.7627
| 100.3521
| 0
| 2
| 2
| 1
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 2
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)NC(=NC2=O)N
|
1,821
| 9.596461
| 9.596461
| 0.355789
| -0.355789
| 0.279331
| 306.534
| 268.23
| 306.292266
| 128
| 0
| 0.072961
| -0.389015
| 0.389015
| 0.072961
| 0.863636
| 1.363636
| 1.909091
| 16.26518
| 9.966218
| 2.011575
| -2.096761
| 2.170193
| -2.005911
| 5.098954
| 0.207745
| 2.52075
| 3.206132
| 286.77249
| 16.468409
| 15.026353
| 15.026353
| 10.701907
| 9.511418
| 9.511418
| 6.746309
| 6.746309
| 4.41189
| 4.41189
| 2.866714
| 2.866714
| -0.74
| 58,080.590851
| 21.26
| 16.627444
| 15.645122
| 139.141949
| 5.106527
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6.42335
| 96.817768
| 24.490768
| 0
| 6.103966
| 5.106527
| 0
| 0
| 0
| 5.917906
| 103.422122
| 0
| 12.15204
| 0
| 12.343784
| 0
| 0
| 0
| 0
| 11.210494
| 0
| 18.26169
| 97.318155
| 12.15204
| 0
| 0
| 0
| 20.23
| 0
| 5.106527
| 0
| 6.103966
| 0
| 18.759549
| 70.629038
| 12.15204
| 0
| 19.767909
| 6.42335
| 0
| 0
| 0
| 9.596461
| 0
| 3.335665
| 0
| 25.049652
| 4.684889
| 0
| 0.809524
| 22
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 15
| 0
| 0
| 0
| 0
| 6.264
| 98.8388
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 7
| 0
|
CCCCC(C)CCCCCCCCCCC(C=CC#C)O
|
1,822
| 10.048416
| 10.048416
| 0.060355
| -1.027076
| 0.572904
| 187.259
| 168.107
| 187.133968
| 78
| 0
| 0.053997
| -0.550172
| 0.550172
| 0.053997
| 1.307692
| 1.923077
| 2.461538
| 16.365232
| 10.055865
| 2.022492
| -2.092598
| 2.085122
| -2.217047
| 5.635109
| -0.305374
| 2.039216
| 3.192684
| 134.131548
| 10.104448
| 8.290808
| 8.290808
| 6.163902
| 5.043604
| 5.043604
| 3.413842
| 3.413842
| 2.05915
| 2.05915
| 1.256324
| 1.256324
| -0.57
| 585.254963
| 12.43
| 8.047715
| 9.343315
| 79.77372
| 15.007592
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 26.186202
| 25.683286
| 5.969305
| 6.103966
| 15.007592
| 5.969305
| 0
| 0
| 0
| 57.973455
| 0
| 0
| 0
| 0
| 5.106527
| 0
| 0
| 0
| 17.179799
| 4.794537
| 0
| 51.869489
| 0
| 0
| 0
| 0
| 60.36
| 5.969305
| 15.007592
| 0
| 12.524788
| 12.841643
| 25.683286
| 0
| 0
| 0
| 6.923737
| 0
| 0
| 0
| 10.048416
| 19.423769
| 0
| -1.027076
| 0
| 4.941321
| 2.11357
| 0
| 0.9
| 13
| 1
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 3
| 8
| 0
| 0
| 0
| 0
| 0.8478
| 49.0068
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CCCCCC(CCCC(=O)[O-])O
|
1,823
| 10.159527
| 10.159527
| 0.171466
| -0.777076
| 0.573898
| 188.267
| 168.107
| 188.141245
| 78
| 0
| 0.302841
| -0.48123
| 0.48123
| 0.302841
| 1.230769
| 1.846154
| 2.384615
| 16.365232
| 10.055865
| 2.043221
| -2.078632
| 2.087597
| -2.068575
| 5.660296
| -0.136728
| 2.039216
| 3.192684
| 134.131548
| 10.104448
| 8.329773
| 8.329773
| 6.163902
| 5.063087
| 5.063087
| 3.435572
| 3.435572
| 2.068891
| 2.068891
| 1.263212
| 1.263212
| -0.57
| 585.254963
| 12.43
| 8.047715
| 9.343315
| 79.77372
| 10.213055
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 26.186202
| 19.262465
| 6.420822
| 6.103966
| 15.007592
| 5.969305
| 0
| 0
| 0
| 57.973455
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 22.286326
| 4.794537
| 0
| 51.869489
| 0
| 0
| 0
| 0
| 57.53
| 5.969305
| 9.901065
| 0
| 12.524788
| 12.841643
| 25.683286
| 0
| 0
| 0
| 6.923737
| 5.106527
| 0
| 0
| 10.159527
| 17.754626
| 0
| -0.777076
| 0
| 5.241089
| 2.121834
| 0
| 0.9
| 13
| 2
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 3
| 8
| 0
| 0
| 0
| 0
| 2.1825
| 51.6356
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CCCCCC(CCCC(=O)O)O
|
1,824
| 10.518894
| 10.518894
| 0.038241
| -0.880331
| 0.673012
| 191.186
| 182.114
| 191.058243
| 72
| 0
| 0.307397
| -0.507941
| 0.507941
| 0.307397
| 1.428571
| 2.214286
| 2.928571
| 16.365225
| 10.113758
| 2.070159
| -1.950094
| 2.225191
| -1.981242
| 5.873782
| -0.135707
| 2.474927
| 2.549413
| 487.07281
| 10.129392
| 7.319183
| 7.319183
| 6.664704
| 4.173829
| 4.173829
| 3.114316
| 3.114316
| 2.092683
| 2.092683
| 1.475574
| 1.475574
| -1.97
| 2,019.540638
| 8.620408
| 3.064078
| 1.416344
| 79.802102
| 15.197033
| 5.749512
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 0
| 23.762553
| 17.099769
| 6.420822
| 15.007592
| 16.87223
| 0
| 4.983979
| 0
| 6.420822
| 0
| 29.959396
| 0
| 5.749512
| 0
| 0
| 5.749512
| 0
| 21.166339
| 11.215359
| 0
| 5.563451
| 24.395945
| 0
| 10.902925
| 0
| 73.32
| 5.969305
| 9.901065
| 0
| 12.170333
| 5.563451
| 10.902925
| 0
| 24.395945
| 0
| 4.983979
| 5.106527
| 0
| 0
| 13.46519
| 18.640378
| 1.516157
| -0.73798
| 4.83681
| 1.612778
| 0
| 0
| 0.1
| 14
| 3
| 4
| 0
| 0
| 0
| 1
| 1
| 2
| 2
| 3
| 4
| 2
| 0
| 0
| 0
| 2
| 1.5006
| 51.3033
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC2=C(C=C1O)C(=CN2)CC(=O)O
|
1,825
| 12.300198
| 12.300198
| 0.002286
| -1.473756
| 0.579119
| 328.365
| 304.173
| 328.163436
| 130
| 0
| 0.3302
| -0.393264
| 0.393264
| 0.3302
| 1.173913
| 1.73913
| 2.173913
| 16.576016
| 9.654313
| 2.703357
| -2.434556
| 2.585995
| -2.575702
| 5.171932
| -0.182391
| 2.556165
| 2.773598
| 734.218029
| 17.844935
| 14.005163
| 14.005163
| 10.376158
| 7.373753
| 7.373753
| 7.112858
| 7.112858
| 5.778051
| 5.778051
| 3.255064
| 3.255064
| -1.48
| 67,204.127604
| 17.867353
| 5.006141
| 2.055184
| 132.908493
| 20.056445
| 11.202102
| 5.724986
| 0
| 5.559267
| 5.689743
| 14.345615
| 4.794537
| 0
| 0
| 13.847474
| 20.771212
| 11.611834
| 18.777215
| 20.056445
| 0
| 0
| 9.551078
| 5.41499
| 58.152655
| 6.606882
| 32.59838
| 0
| 0
| 11.24901
| 0
| 0
| 0
| 42.679644
| 17.068731
| 5.41499
| 40.182137
| 15.785918
| 0
| 0
| 0
| 124.78
| 46.804852
| 24.908657
| 0
| 5.563451
| 0
| 4.5671
| 13.120581
| 27.694949
| 0
| 4.983979
| 4.736863
| 7.12982
| 0
| 26.0945
| 29.981299
| -6.557893
| 0
| 0
| 1.224316
| 7.127958
| 0
| 0.733333
| 23
| 4
| 8
| 0
| 1
| 1
| 0
| 1
| 1
| 7
| 4
| 8
| 3
| 0
| 1
| 1
| 2
| -0.74
| 81.8741
| 0
| 3
| 2
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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(OC1(C)N2C=C(C(=O)NC2=O)CO)(C)CO)(C)O)C
|
1,826
| 11.487537
| 11.487537
| 0.542845
| -1.467452
| 0.377341
| 260.202
| 248.106
| 260.064451
| 100
| 0
| 0.33027
| -0.502004
| 0.502004
| 0.33027
| 1.333333
| 2
| 2.555556
| 16.563213
| 10.128136
| 2.433685
| -2.164115
| 2.276684
| -2.372844
| 5.098482
| -0.055227
| 2.610537
| 2.415933
| 550.582512
| 13.447229
| 9.054671
| 9.054671
| 8.451596
| 5.122813
| 5.122813
| 3.909743
| 3.909743
| 2.740296
| 2.740296
| 1.773558
| 1.773558
| -1.68
| 11,734.361832
| 12.76856
| 4.534956
| 1.926016
| 99.513074
| 25.162973
| 18.311899
| 11.977413
| 0
| 5.559267
| 5.689743
| 14.345615
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 12.803726
| 25.162973
| 0
| 0
| 9.551078
| 0
| 24.5398
| 6.606882
| 27.034928
| 0
| 5.749512
| 11.24901
| 0
| 5.749512
| 0
| 54.895969
| 4.736863
| 0
| 6.227901
| 15.785918
| 0
| 0
| 0
| 145.01
| 48.145204
| 24.908657
| 0
| 0
| 0
| 10.763943
| 0
| 0
| 4.983979
| 0
| 9.84339
| 5.813062
| 0
| 24.268017
| 37.30056
| -1.879043
| -0.729316
| 0
| -4.397101
| -0.542845
| 0
| 0.555556
| 18
| 5
| 9
| 0
| 1
| 1
| 0
| 1
| 1
| 8
| 5
| 9
| 2
| 0
| 1
| 1
| 2
| -3.1463
| 55.9969
| 0
| 3
| 3
| 0
| 0
| 2
| 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
| 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
|
C1=C(C(=O)NC(=O)N1C2C(C(C(O2)CO)O)O)O
|
1,827
| 10.86652
| 10.86652
| 0.041374
| -1.671399
| 0.552873
| 335.053
| 329.005
| 334.92907
| 84
| 0
| 0.39424
| -0.477583
| 0.477583
| 0.39424
| 1.1875
| 1.8125
| 2.3125
| 126.912704
| 10.15485
| 2.161749
| -2.059769
| 2.183507
| -2.227172
| 14.111917
| -0.147121
| 2.196173
| 3.086836
| 470.967191
| 12.292529
| 7.729187
| 9.886686
| 7.413591
| 3.986602
| 5.065351
| 2.754335
| 3.999967
| 1.654466
| 2.325457
| 0.978195
| 1.469395
| -1.64
| 2,747.412577
| 12.429638
| 4.923658
| 2.923004
| 103.410964
| 15.529843
| 0
| 0
| 0
| 0
| 17.84579
| 4.794537
| 9.589074
| 0
| 0
| 0
| 40.789972
| 3.570182
| 11.250838
| 24.596666
| 46.124047
| 0
| 0
| 0
| 0
| 5.316789
| 27.332735
| 0
| 0
| 5.316789
| 5.687386
| 0
| 22.590871
| 28.058845
| 9.589074
| 3.570182
| 10.357989
| 18.199101
| 0
| 0
| 0
| 103.7
| 17.84579
| 14.383612
| 0
| 11.250838
| 3.570182
| 0
| 12.132734
| 6.066367
| 27.907659
| 0
| 10.213055
| 0.669744
| 1.910148
| 31.980573
| 19.201865
| -0.192763
| -4.182591
| 4.233023
| 0
| 0
| 0
| 0
| 16
| 3
| 6
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 3
| 7
| 2
| 0
| 0
| 0
| 1
| 1.0125
| 62.3838
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 2
| 2
| 3
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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=C1I)C(=O)O)NC(=O)C(=O)O
|
1,828
| 10.066404
| 10.066404
| 0.337864
| -1.157648
| 0.494695
| 392.153
| 379.049
| 391.998153
| 108
| 0
| 0.164045
| -0.393567
| 0.393567
| 0.164045
| 1.35
| 2.1
| 2.75
| 126.912704
| 10.128477
| 2.435157
| -2.166699
| 2.341947
| -2.326302
| 14.111979
| -0.050866
| 2.903821
| 2.097129
| 648.629987
| 14.438793
| 10.218053
| 12.375551
| 9.540913
| 5.932227
| 7.010976
| 4.57068
| 5.732871
| 3.38373
| 4.201636
| 2.365941
| 3.183545
| -1.01
| 49,565.323642
| 13.949621
| 5.074455
| 1.96734
| 126.88835
| 30.357212
| 36.104259
| 6.227901
| 0
| 0
| 0
| 0
| 9.967957
| 0
| 0
| 0
| 22.590871
| 9.767026
| 11.993106
| 20.056445
| 39.442135
| 0
| 14.535057
| 0
| 24.5398
| 12.340549
| 16.094346
| 0
| 0
| 5.733667
| 5.817863
| 0
| 22.590871
| 54.77342
| 4.736863
| 3.570182
| 6.227901
| 12.524164
| 0
| 11.033401
| 0
| 126.65
| 24.5398
| 10.213055
| 0
| 6.606882
| 16.851264
| 3.570182
| 6.32732
| 10.763943
| 0
| 32.558828
| 15.577058
| 7.900174
| 2.088009
| 8.078597
| 29.682507
| 6.333397
| 0.337864
| 0
| -0.927674
| -0.372874
| 0
| 0.454545
| 20
| 5
| 8
| 0
| 1
| 1
| 0
| 2
| 2
| 8
| 4
| 9
| 2
| 0
| 1
| 1
| 3
| -0.7704
| 77.6668
| 0
| 3
| 3
| 1
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=C(C2=C(N=CN=C2N1C3C(C(C(O3)CO)O)O)N)I
|
1,829
| 11.390673
| 11.390673
| 0.0281
| -0.85716
| 0.201933
| 318.457
| 288.217
| 318.219495
| 128
| 0
| 0.302854
| -0.48123
| 0.48123
| 0.302854
| 0.826087
| 1.521739
| 2.217391
| 16.36517
| 10.144849
| 1.993127
| -1.915915
| 2.006792
| -1.974743
| 5.89549
| -0.136654
| 2.511997
| 3.614012
| 428.16774
| 17.175516
| 14.246473
| 14.246473
| 11.163902
| 8.542652
| 8.542652
| 5.410869
| 5.410869
| 3.195139
| 3.195139
| 1.893044
| 1.893044
| -1.9
| 88,756.395152
| 21.1
| 16.470162
| 18.050385
| 140.032017
| 5.106527
| 0
| 5.783245
| 0
| 0
| 5.969305
| 9.589074
| 0
| 0
| 0
| 62.297521
| 38.180128
| 12.841643
| 0
| 14.695602
| 11.75255
| 0
| 0
| 0
| 64.711132
| 0
| 48.608161
| 0
| 0
| 0
| 0
| 0
| 0
| 16.859078
| 9.589074
| 0
| 64.711132
| 48.608161
| 0
| 0
| 0
| 54.37
| 5.969305
| 9.589074
| 0
| 12.204067
| 12.841643
| 12.841643
| 31.759307
| 6.07602
| 12.15204
| 31.227818
| 5.106527
| 0
| 0
| 21.705928
| 8.474194
| 0
| -0.88526
| 0
| 23.325636
| 2.212835
| 0
| 0.5
| 23
| 1
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 3
| 14
| 0
| 0
| 0
| 0
| 5.3957
| 96.4298
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
CCCCCC=CCC=CCC=CC=CC(=O)CCCC(=O)O
|
1,830
| 5.247958
| 5.247958
| 0.915003
| 0.915003
| 0.852417
| 218.3
| 200.156
| 218.141913
| 86
| 0
| 0.119121
| -0.496743
| 0.496743
| 0.119121
| 1.3125
| 2.125
| 2.8125
| 16.465284
| 10.10747
| 2.04668
| -2.079476
| 2.233402
| -2.14318
| 5.841547
| 0.413058
| 2.679283
| 2.30372
| 473.737372
| 11.543606
| 10.079077
| 10.079077
| 7.702709
| 5.491965
| 5.491965
| 4.278704
| 4.278704
| 2.802945
| 2.802945
| 1.835386
| 1.835386
| -1.48
| 6,156.991893
| 11.018857
| 4.576156
| 2.193878
| 96.020318
| 14.620751
| 5.749512
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 44.278718
| 23.644525
| 7.109798
| 4.736863
| 10.902925
| 0
| 9.883888
| 0
| 6.420822
| 27.749898
| 29.959396
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 0
| 37.633786
| 6.420822
| 0
| 5.563451
| 24.395945
| 0
| 10.902925
| 0
| 28.26
| 0
| 0
| 0
| 0
| 0
| 18.71509
| 16.466376
| 7.109798
| 6.066367
| 42.30881
| 4.736863
| 5.247958
| 0
| 5.482589
| 1.265
| 2.525145
| 0.915003
| 6.137611
| 3.146601
| 1.059686
| 5.887075
| 0.384615
| 16
| 1
| 3
| 0
| 0
| 0
| 1
| 1
| 2
| 2
| 1
| 3
| 4
| 0
| 0
| 0
| 2
| 2.2806
| 67.1087
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN(C)CCC1=CNC2=C1C=C(C=C2)OC
|
1,831
| 5.536171
| 5.536171
| 0.670797
| 0.670797
| 0.773221
| 190.246
| 176.134
| 190.110613
| 74
| 0
| 0.119121
| -0.496743
| 0.496743
| 0.119121
| 1.428571
| 2.285714
| 3
| 16.46528
| 10.112748
| 2.030378
| -2.000893
| 2.229922
| -2.012825
| 5.841463
| 0.415166
| 2.613707
| 2.51809
| 433.780194
| 9.966255
| 8.209213
| 8.209213
| 6.846867
| 4.689558
| 4.689558
| 3.264103
| 3.264103
| 2.388265
| 2.388265
| 1.64683
| 1.64683
| -1.48
| 2,660.754152
| 9.089833
| 3.717081
| 1.463957
| 82.87049
| 15.454509
| 5.749512
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 36.728131
| 17.099769
| 7.109798
| 4.736863
| 10.902925
| 0
| 4.983979
| 5.733667
| 6.420822
| 13.654554
| 29.959396
| 0
| 5.749512
| 10.47053
| 0
| 5.749512
| 0
| 18.638532
| 6.420822
| 0
| 5.563451
| 24.395945
| 0
| 10.902925
| 0
| 51.04
| 0
| 0
| 0
| 0
| 6.544756
| 17.687034
| 10.949676
| 7.109798
| 24.395945
| 4.983979
| 10.47053
| 5.17967
| 0
| 3.213167
| 1.203519
| 7.921032
| 0.884603
| 6.00999
| 2.906879
| 0.670797
| 1.67701
| 0.272727
| 14
| 3
| 3
| 0
| 0
| 0
| 1
| 1
| 2
| 2
| 2
| 3
| 3
| 0
| 0
| 0
| 2
| 1.6777
| 57.6091
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=CC2=C(C=C1)NC=C2CCN
|
1,832
| 11.764186
| 11.764186
| 0.069574
| -4.648813
| 0.504601
| 321.226
| 305.098
| 321.072586
| 118
| 0
| 0.469171
| -0.390147
| 0.469171
| 0.390147
| 1.619048
| 2.285714
| 2.904762
| 31.204462
| 10.167487
| 2.366467
| -2.164567
| 2.376066
| -2.286335
| 7.458297
| -0.045032
| 2.715744
| 2.122626
| 627.567605
| 15.784093
| 11.11724
| 12.011667
| 9.670522
| 6.060198
| 7.590494
| 4.717578
| 5.956931
| 3.095129
| 3.58055
| 1.991676
| 2.332791
| -1.29
| 37,537.018654
| 16.086961
| 5.836042
| 3.876662
| 118.925307
| 25.363881
| 18.14973
| 0
| 0
| 0
| 13.512441
| 9.090847
| 9.359585
| 4.983979
| 0
| 0
| 6.923737
| 18.181117
| 12.710848
| 28.719009
| 13.64056
| 0
| 9.551078
| 0
| 31.780393
| 12.340549
| 22.244576
| 0
| 0
| 11.423411
| 5.817863
| 0
| 7.822697
| 43.259244
| 13.825658
| 6.923737
| 18.212174
| 10.991381
| 0
| 0
| 0
| 157.13
| 38.555156
| 14.466113
| 0
| 12.238684
| 5.563451
| 0
| 10.763943
| 6.923737
| 0
| 9.507726
| 20.257354
| 21.505606
| 0
| 32.646616
| 9.813867
| 5.456449
| 0.107572
| 0
| -1.252439
| 1.176697
| -4.648813
| 0.6
| 21
| 5
| 10
| 0
| 1
| 1
| 0
| 1
| 1
| 8
| 4
| 11
| 4
| 0
| 1
| 1
| 2
| -1.10838
| 70.1763
| 0
| 1
| 1
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CN(C(=O)N=C1N)C2CC(C(O2)COP(=O)(O)O)O
|
1,833
| 11.628648
| 11.628648
| 0.1838
| -0.78263
| 0.597921
| 241.247
| 226.127
| 241.106256
| 94
| 0
| 0.351139
| -0.393569
| 0.393569
| 0.351139
| 1.705882
| 2.411765
| 3
| 16.542638
| 10.167607
| 2.345377
| -2.146627
| 2.270863
| -2.283345
| 5.34637
| -0.045861
| 2.645469
| 2.303204
| 473.109081
| 12.576986
| 9.406316
| 9.406316
| 8.024076
| 5.322602
| 5.322602
| 4.113809
| 4.113809
| 2.868098
| 2.868098
| 1.835469
| 1.835469
| -1.44
| 7,965.508655
| 12.028506
| 4.438375
| 2.166566
| 97.467918
| 20.683585
| 18.14973
| 0
| 0
| 0
| 5.689743
| 4.5671
| 4.794537
| 4.983979
| 0
| 0
| 6.923737
| 18.181117
| 12.710848
| 14.949918
| 5.817863
| 0
| 9.551078
| 0
| 31.780393
| 12.340549
| 22.244576
| 0
| 0
| 11.423411
| 5.817863
| 0
| 0
| 38.578948
| 4.736863
| 6.923737
| 18.212174
| 10.991381
| 0
| 0
| 0
| 110.6
| 24.125577
| 9.901065
| 0
| 18.845566
| 5.563451
| 0
| 4.5671
| 13.120581
| 0
| 4.983979
| 15.577058
| 6.649055
| 0
| 15.283291
| 18.551105
| 5.652331
| 0.1838
| 0
| -0.264997
| 1.445416
| 0
| 0.6
| 17
| 4
| 7
| 0
| 1
| 1
| 0
| 1
| 1
| 7
| 3
| 7
| 2
| 0
| 1
| 1
| 2
| -1.22538
| 59.266
| 0
| 2
| 2
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CN(C(=O)N=C1N)C2CC(C(O2)CO)O
|
1,834
| 12.089242
| 12.089242
| 0.472603
| -1.45914
| 0.850341
| 310.309
| 296.197
| 310.095357
| 116
| 0
| 0.327651
| -0.457384
| 0.457384
| 0.327651
| 0.782609
| 1.304348
| 1.869565
| 16.480573
| 9.79337
| 2.471649
| -2.302957
| 2.290769
| -2.629237
| 6.221247
| -0.137146
| 2.539749
| 1.853535
| 748.940193
| 16.449383
| 12.329146
| 12.329146
| 10.997056
| 7.002672
| 7.002672
| 5.301864
| 5.301864
| 3.772946
| 3.772946
| 2.333712
| 2.333712
| -3.15
| 176,766.510005
| 14.773396
| 5.565665
| 2.660641
| 132.005213
| 4.736863
| 11.499024
| 5.41499
| 11.814359
| 0
| 6.031115
| 20.222652
| 4.794537
| 0
| 0
| 30.331835
| 36.752657
| 0
| 0
| 19.120475
| 17.845474
| 0
| 10.633577
| 0
| 12.338728
| 0
| 60.160755
| 0
| 11.499024
| 15.37044
| 4.794537
| 11.499024
| 0
| 17.845474
| 15.004065
| 0
| 12.487189
| 54.597304
| 0
| 0
| 0
| 84.5
| 23.260464
| 14.383612
| 0
| 0
| 17.062475
| 0
| 6.923737
| 24.265468
| 30.331835
| 10.633577
| 4.736863
| 5.669118
| 0
| 35.354899
| 4.224313
| -0.986537
| -0.034798
| 15.053594
| 0
| 1.469411
| 0
| 0.117647
| 23
| 2
| 6
| 0
| 1
| 1
| 2
| 0
| 2
| 4
| 2
| 6
| 3
| 0
| 1
| 1
| 3
| 2.1026
| 81.9914
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
|
CC1(C(=O)NC(=O)NC1=O)C2=CC=C(C=C2)OC3=CC=CC=C3
|
1,835
| 3.320593
| 3.320593
| 1.09811
| 1.09811
| 0.810191
| 202.301
| 184.157
| 202.146999
| 80
| 0
| 0.045649
| -0.360889
| 0.360889
| 0.045649
| 1.266667
| 2.066667
| 2.8
| 15.045237
| 10.082884
| 2.032017
| -2.076829
| 2.194992
| -2.143197
| 5.833573
| 0.413979
| 2.569044
| 2.307505
| 454.503934
| 10.836499
| 9.670828
| 9.670828
| 7.164704
| 5.379592
| 5.379592
| 4.416228
| 4.416228
| 2.75128
| 2.75128
| 1.843144
| 1.843144
| -1.28
| 3,450.226759
| 10.245018
| 4.069704
| 2.209707
| 90.906772
| 9.883888
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 11.629819
| 45.136088
| 23.644525
| 0
| 0
| 10.902925
| 0
| 9.883888
| 0
| 13.344559
| 20.6401
| 35.522848
| 0
| 0
| 0
| 0
| 0
| 0
| 30.523989
| 6.420822
| 6.923737
| 11.126903
| 24.395945
| 0
| 10.902925
| 0
| 19.03
| 0
| 0
| 0
| 0
| 0
| 12.965578
| 22.029828
| 0
| 0
| 55.298914
| 0
| 0
| 0
| 5.537489
| 1.372083
| 3.990703
| 0
| 6.564695
| 3.240139
| 3.239148
| 4.22241
| 0.384615
| 15
| 1
| 2
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 1
| 2
| 3
| 0
| 0
| 0
| 2
| 2.58042
| 65.2937
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CC2=C(C=C1)NC=C2CCN(C)C
|
1,836
| 12.219235
| 12.219235
| 0.082565
| -1.883391
| 0.555661
| 313.354
| 290.17
| 313.163771
| 124
| 0
| 0.351452
| -0.393262
| 0.393262
| 0.351452
| 1.272727
| 1.818182
| 2.272727
| 16.597328
| 9.729158
| 2.72463
| -2.417321
| 2.533827
| -2.63571
| 5.354726
| -0.196194
| 2.509656
| 2.747684
| 668.932422
| 17.137828
| 13.414372
| 13.414372
| 9.838153
| 6.959344
| 6.959344
| 6.580073
| 6.580073
| 5.21529
| 5.21529
| 2.939586
| 2.939586
| -1.48
| 39,356.433057
| 16.88311
| 4.512209
| 1.779528
| 127.72192
| 25.790113
| 22.621015
| 5.724986
| 0
| 0
| 5.689743
| 4.5671
| 4.794537
| 4.983979
| 0
| 0
| 34.618686
| 11.760295
| 6.606882
| 20.056445
| 5.817863
| 0
| 9.551078
| 0
| 57.146824
| 12.340549
| 22.244576
| 0
| 0
| 11.423411
| 5.817863
| 0
| 0
| 48.280695
| 10.461849
| 6.923737
| 33.2584
| 10.991381
| 0
| 0
| 0
| 130.83
| 34.824763
| 20.114119
| 0
| 5.817863
| 5.563451
| 4.5671
| 33.891792
| 6.923737
| 0
| 4.983979
| 10.47053
| 6.90137
| 0
| 15.918976
| 31.319853
| -1.397817
| 0.082565
| 0
| 1.415011
| 6.760042
| 0
| 0.714286
| 22
| 5
| 8
| 0
| 1
| 1
| 0
| 1
| 1
| 8
| 4
| 8
| 2
| 0
| 1
| 1
| 2
| -0.91018
| 79.1178
| 0
| 3
| 1
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CN(C(=O)N=C1N)C2(C(C(C(O2)(C)CO)(C)O)(C)O)C
|
1,837
| 10.173854
| 10.173854
| 0.143935
| -0.831198
| 0.408189
| 198.138
| 192.09
| 198.038905
| 74
| 0
| 0.433062
| -0.399592
| 0.433062
| 0.399592
| 1.714286
| 2.428571
| 2.928571
| 16.648419
| 10.477264
| 2.094172
| -1.87571
| 2.129642
| -2.237946
| 5.784354
| -0.401729
| 2.517344
| 2.637401
| 382.938153
| 10.552042
| 6.836821
| 6.836821
| 6.592224
| 3.420967
| 3.420967
| 2.167365
| 2.167365
| 1.159075
| 1.159075
| 0.669236
| 0.669236
| -2.38
| 1,517.958618
| 9.706059
| 4.028215
| 2.587781
| 77.525326
| 10.150818
| 4.923311
| 5.760247
| 0
| 0
| 11.915297
| 10.114318
| 10.220329
| 5.101408
| 0
| 0
| 6.066367
| 0
| 12.280968
| 14.134999
| 18.129897
| 0
| 5.425791
| 10.835075
| 0
| 0
| 28.0073
| 0
| 0
| 11.159459
| 10.678719
| 0
| 0
| 17.169026
| 0
| 10.114318
| 5.760247
| 21.651293
| 0
| 0
| 0
| 123.76
| 16.838608
| 14.908855
| 0
| 5.760247
| 0
| 6.214601
| 12.132734
| 0
| 5.425791
| 9.518558
| 5.733667
| 4.686377
| 0
| 19.653631
| 13.521746
| 6.618323
| -0.253727
| 1.67865
| 1.095
| 0
| 0
| 0
| 14
| 3
| 8
| 0
| 0
| 0
| 0
| 1
| 1
| 5
| 2
| 8
| 3
| 0
| 0
| 0
| 1
| 0.19
| 45.6755
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
|
C1=C(OC(=C1)[N+](=O)[O-])C=NNC(=O)N
|
1,838
| 11.230752
| 11.230752
| 0.334733
| -1.658464
| 0.257598
| 290.232
| 276.12
| 290.086249
| 112
| 0
| 0.326874
| -0.393579
| 0.393579
| 0.326874
| 1.15
| 1.8
| 2.35
| 16.374594
| 10.096084
| 2.239661
| -2.215036
| 2.140233
| -2.427555
| 5.576039
| -0.071489
| 2.419397
| 2.824955
| 568.14987
| 15.284093
| 10.107077
| 10.107077
| 9.400285
| 5.49197
| 5.49197
| 3.911905
| 3.911905
| 2.472246
| 2.472246
| 1.386651
| 1.386651
| -2.08
| 20,494.715184
| 15.975804
| 6.905425
| 3.706822
| 110.439983
| 25.742898
| 18.025796
| 0
| 5.687386
| 5.559267
| 5.689743
| 14.762494
| 4.794537
| 0
| 4.907065
| 0
| 5.176882
| 6.544756
| 12.710848
| 20.42611
| 11.505249
| 0
| 9.967957
| 5.176882
| 18.311899
| 18.468427
| 25.74515
| 0
| 0
| 16.565799
| 11.505249
| 0
| 0
| 61.857604
| 0
| 4.907065
| 0
| 14.765956
| 0
| 0
| 0
| 188.1
| 48.399934
| 24.709194
| 0
| 5.817863
| 0
| 0
| 0
| 4.983979
| 0
| 15.477649
| 10.213055
| 0
| 0
| 36.605966
| 41.36354
| -2.540733
| -0.334733
| 0
| -4.748155
| -1.179218
| 0
| 0.555556
| 20
| 7
| 11
| 0
| 0
| 0
| 0
| 1
| 1
| 9
| 7
| 11
| 7
| 0
| 0
| 0
| 1
| -3.052
| 66.7343
| 0
| 4
| 4
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 3
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(C(C(C(CO)O)O)O)NC1=C(C(=O)NC(=O)N1)N=O
|
1,839
| 9.953116
| 9.953116
| 0.102935
| -1.651667
| 0.248454
| 196.224
| 184.128
| 196.040544
| 72
| 0
| 0.150754
| -0.395129
| 0.395129
| 0.150754
| 1.25
| 1.75
| 2.083333
| 32.116996
| 10.066174
| 2.28154
| -2.222864
| 2.077437
| -2.438778
| 7.80588
| -0.125802
| 2.1228
| 4.07058
| 141.900135
| 9.723615
| 6.238174
| 7.132602
| 5.540111
| 3.326307
| 3.842705
| 2.357782
| 3.021073
| 1.42053
| 1.889295
| 0.618123
| 0.794483
| -0.14
| 358.75323
| 11.86
| 5.496133
| 3.077074
| 75.057485
| 25.220647
| 12.207933
| 6.286161
| 0
| 0
| 0
| 0
| 0
| 12.628789
| 0
| 0
| 0
| 0
| 17.960786
| 25.220647
| 18.91495
| 0
| 0
| 0
| 23.561837
| 6.606882
| 0
| 0
| 0
| 0
| 0
| 0
| 12.628789
| 56.880989
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 0
| 97.99
| 30.168719
| 4.794537
| 0
| 6.286161
| 0
| 0
| 0
| 0
| 0
| 12.628789
| 20.42611
| 0
| 3.710649
| 9.953116
| 34.437659
| 0
| 0
| 0
| -4.594395
| -0.451473
| 0
| 0.833333
| 12
| 4
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 5
| 6
| 5
| 0
| 0
| 0
| 0
| -2.4413
| 43.9442
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(C(C(C(C(C=O)O)O)O)S)O
|
1,840
| 12.32389
| 12.32389
| 0.050848
| -3.946909
| 0.588356
| 405.436
| 386.284
| 405.11069
| 148
| 0
| 0.296566
| -0.390147
| 0.390147
| 0.296566
| 1.285714
| 2.035714
| 2.785714
| 32.239978
| 10.16991
| 2.36792
| -2.155695
| 2.31587
| -2.276327
| 7.863597
| -0.037062
| 3.245791
| 1.467835
| 1,098.82852
| 19.888541
| 14.965026
| 15.781522
| 13.348174
| 8.575945
| 9.984193
| 6.566891
| 8.182247
| 4.598606
| 5.894506
| 3.046266
| 3.965041
| -2.6
| 2,916,356.476001
| 18.748939
| 7.093198
| 3.442597
| 160.627676
| 15.577058
| 24.175888
| 11.46504
| 0
| 10.118127
| 0
| 8.750185
| 14.951936
| 8.417797
| 0
| 17.696186
| 19.056471
| 6.420822
| 23.933652
| 22.444273
| 27.099868
| 0
| 19.519035
| 0
| 36.675876
| 12.340549
| 42.48356
| 0
| 0
| 5.733667
| 5.817863
| 0
| 0
| 51.858174
| 19.038075
| 6.923737
| 18.212174
| 41.815592
| 0
| 11.163878
| 0
| 142.45
| 28.553961
| 13.524324
| 0
| 23.74105
| 11.163878
| 5.563451
| 24.787374
| 16.699834
| 6.923737
| 14.951936
| 14.653616
| 37.175287
| 0
| 12.250874
| 10.297634
| 7.620907
| 0.242009
| 6.317548
| 0.740966
| 1.551683
| -3.946909
| 0.352941
| 28
| 3
| 10
| 0
| 1
| 1
| 1
| 2
| 3
| 10
| 2
| 11
| 5
| 0
| 1
| 1
| 4
| 0.77082
| 98.586
| 0
| 1
| 1
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CC=C(C=C1)S(=O)(=O)OCC2C(CC(O2)N3C=NC4=C(N=CN=C43)N)O
|
1,841
| 11.975663
| 11.975663
| 0.09904
| -0.115314
| 0.479373
| 411.38
| 380.132
| 410.145657
| 140
| 0
| 0.316352
| -0.461157
| 0.461157
| 0.316352
| 1.08
| 1.84
| 2.6
| 79.91873
| 9.449841
| 2.605219
| -2.595797
| 2.658361
| -2.539416
| 9.091529
| -0.161033
| 2.917611
| 1.556675
| 575.48847
| 17.819626
| 15.560529
| 17.146525
| 11.881013
| 10.15396
| 11.275429
| 9.633709
| 10.194443
| 8.777663
| 9.235501
| 7.381031
| 7.513198
| -0.38
| 577,934.986673
| 18.005305
| 6.351755
| 2.727746
| 159.318906
| 4.736863
| 17.217301
| 0
| 0
| 0
| 5.969305
| 9.589074
| 0
| 0
| 0
| 29.777418
| 74.032366
| 18.256634
| 0
| 14.325937
| 27.682494
| 0
| 0
| 34.501605
| 77.738835
| 5.33009
| 0
| 0
| 0
| 0
| 0
| 0
| 15.929944
| 23.186606
| 14.325937
| 34.501605
| 71.634869
| 0
| 0
| 0
| 0
| 43.37
| 0
| 9.589074
| 0
| 17.488262
| 28.364137
| 37.519099
| 32.104108
| 0
| 0
| 29.777418
| 4.736863
| 5.828071
| 3.231077
| 23.811512
| 0.295714
| 0.523272
| 3.209385
| 0
| 9.98314
| 4.867829
| 0
| 0.904762
| 25
| 0
| 3
| 4
| 0
| 4
| 0
| 0
| 0
| 3
| 0
| 4
| 2
| 4
| 0
| 4
| 4
| 4.9049
| 100.408
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4OC(=O)CBr)C
|
1,842
| 10.98217
| 10.98217
| 0.235031
| -1.752981
| 0.244714
| 293.272
| 274.12
| 293.111067
| 116
| 0
| 0.371649
| -0.475501
| 0.475501
| 0.371649
| 1.1
| 1.65
| 2.05
| 16.38059
| 9.961766
| 2.317676
| -2.2868
| 2.103765
| -2.52056
| 6.321228
| -0.148949
| 2.391984
| 4.733389
| 358.332287
| 15.869879
| 10.891534
| 10.891534
| 9.200484
| 5.885529
| 5.885529
| 4.305128
| 4.305128
| 2.653045
| 2.653045
| 1.55654
| 1.55654
| -1.55
| 12,981.29497
| 18.45
| 8.587002
| 6.062438
| 114.394269
| 30.849426
| 18.311899
| 0
| 11.690425
| 0
| 5.969305
| 9.589074
| 4.794537
| 0
| 0
| 0
| 6.420822
| 13.344559
| 12.648723
| 39.916249
| 17.65973
| 0
| 5.316789
| 0
| 44.11912
| 6.606882
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 74.152989
| 14.383612
| 0
| 19.76538
| 0
| 0
| 0
| 0
| 164.39
| 55.041174
| 29.703194
| 0
| 6.420822
| 0
| 6.923737
| 0
| 0
| 0
| 5.316789
| 10.213055
| 0
| 0
| 32.322443
| 47.872316
| 0
| -3.315494
| -1.132407
| -5.73958
| 0.326056
| 0
| 0.727273
| 20
| 6
| 9
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 6
| 9
| 9
| 0
| 0
| 0
| 0
| -3
| 64.5877
| 1
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)NC(CCC(=O)C(=O)O)C(C(C(CO)O)O)O
|
1,843
| 10.953819
| 10.953819
| 0.321172
| -0.71214
| 0.674759
| 231.038
| 227.006
| 229.964983
| 72
| 0
| 0.313616
| -0.315846
| 0.315846
| 0.313616
| 0.857143
| 1.214286
| 1.571429
| 35.498261
| 10.280484
| 2.029817
| -1.988662
| 2.24105
| -2.283599
| 6.422166
| 1.146284
| 2.110047
| 2.973556
| 560.247881
| 10.292529
| 6.727126
| 8.238984
| 6.575387
| 3.690913
| 4.446842
| 2.720149
| 3.534549
| 1.763077
| 2.485228
| 1.11183
| 1.439157
| -1.26
| 1,519.233793
| 9.301054
| 3.148177
| 1.424949
| 87.48194
| 9.967957
| 0
| 0
| 0
| 0
| 11.118534
| 9.589074
| 0
| 0
| 0
| 23.20188
| 12.132734
| 0
| 21.078668
| 0
| 34.235281
| 0
| 9.967957
| 0
| 0
| 0
| 42.885609
| 0
| 0
| 11.118534
| 0
| 0
| 23.20188
| 9.967957
| 0
| 0
| 0
| 21.721809
| 10.045267
| 11.033401
| 0
| 65.72
| 11.118534
| 9.589074
| 0
| 0
| 21.078668
| 0
| 12.132734
| 0
| 0
| 9.967957
| 23.20188
| 0
| 11.467569
| 26.674891
| 0.642344
| -0.527983
| 0
| 2.965401
| 0
| 0
| 0
| 0
| 14
| 2
| 4
| 0
| 0
| 0
| 1
| 1
| 2
| 2
| 2
| 6
| 0
| 0
| 0
| 0
| 2
| 1.5232
| 55.2094
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=C2C(=CC(=C1Cl)Cl)NC(=O)C(=O)N2
|
1,844
| 11.400444
| 11.400444
| 0.045923
| -0.540869
| 0.700111
| 254.241
| 244.161
| 254.057909
| 94
| 0
| 0.223368
| -0.507041
| 0.507041
| 0.223368
| 0.842105
| 1.578947
| 2.315789
| 16.345451
| 10.067468
| 2.154701
| -2.097901
| 2.363041
| -1.996903
| 5.724096
| 0.454847
| 2.417645
| 2.285365
| 759.04704
| 13.405413
| 9.829726
| 9.829726
| 9.147867
| 5.70232
| 5.70232
| 4.178008
| 4.178008
| 2.883142
| 2.883142
| 1.928873
| 1.928873
| -2.75
| 28,354.135291
| 11.346641
| 4.170293
| 1.929519
| 108.079423
| 14.630206
| 17.270007
| 5.749512
| 5.42879
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 30.331835
| 6.066367
| 17.696186
| 5.563451
| 14.630206
| 0
| 0
| 0
| 0
| 0
| 0
| 58.754264
| 0
| 34.146421
| 5.42879
| 0
| 11.499024
| 0
| 10.213055
| 0
| 0
| 0
| 57.742625
| 0
| 22.647398
| 0
| 70.67
| 11.178302
| 15.007592
| 0
| 11.509759
| 11.323699
| 11.629819
| 12.132734
| 0
| 30.331835
| 0
| 4.417151
| 5.59338
| 0
| 11.400444
| 19.318324
| 0.55358
| 0.234451
| 13.066488
| 0
| 0
| 0
| 0
| 19
| 2
| 4
| 1
| 1
| 2
| 1
| 0
| 1
| 4
| 2
| 4
| 1
| 0
| 0
| 0
| 3
| 2.8228
| 70.3656
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C(C=C1)C2=CC(=C3C=C(C(=O)C=C3O2)O)O
|
1,845
| 10.974333
| 10.974333
| 0.158981
| -1.144073
| 0.36901
| 252.142
| 248.11
| 252.013084
| 92
| 0
| 0.337512
| -0.263645
| 0.337512
| 0.263645
| 1.111111
| 1.611111
| 2.055556
| 16.784794
| 10.207978
| 2.225004
| -2.08009
| 2.218437
| -2.352342
| 6.358005
| -0.384319
| 2.284299
| 2.833072
| 694.274116
| 13.447229
| 8.470975
| 8.470975
| 8.396755
| 4.419738
| 4.419738
| 3.210101
| 3.210101
| 2.110853
| 2.110853
| 1.354737
| 1.354737
| -2.72
| 9,329.075939
| 11.756308
| 3.940671
| 1.808124
| 97.178499
| 0
| 5.35723
| 5.687386
| 0
| 5.687386
| 11.814359
| 30.117899
| 9.984809
| 0
| 5.226526
| 0
| 0
| 12.132734
| 10.280541
| 24.926891
| 23.189132
| 0
| 0
| 9.984809
| 0
| 5.226526
| 32.961513
| 0
| 0
| 15.940987
| 11.374773
| 0
| 0
| 27.152177
| 9.589074
| 10.114318
| 0
| 22.117544
| 0
| 0
| 0
| 145.7
| 33.338969
| 19.703393
| 0
| 10.714461
| 0
| 12.132734
| 0
| 0
| 0
| 9.984809
| 10.414506
| 0
| 0
| 38.353692
| 27.537019
| -1.291946
| -2.27858
| 1.679815
| 0
| 0
| 0
| 0
| 18
| 2
| 10
| 0
| 1
| 1
| 1
| 0
| 1
| 7
| 2
| 10
| 2
| 0
| 0
| 0
| 2
| -1.5144
| 51.4744
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
| 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
|
C1=C(C(=CC2=NC(=O)C(=O)N=C21)[N+](=O)[O-])N(O)O
|
1,846
| 13.128201
| 13.128201
| 0.04558
| -1.541581
| 0.526722
| 424.493
| 396.269
| 424.188589
| 164
| 0
| 0.202466
| -0.507967
| 0.507967
| 0.202466
| 0.903226
| 1.451613
| 2
| 16.508601
| 9.872357
| 2.413787
| -2.322887
| 2.483752
| -2.365165
| 6.06357
| 0.020575
| 2.699161
| 2.20833
| 1,054.655183
| 22.869515
| 18.138367
| 18.138367
| 14.611969
| 10.155974
| 10.155974
| 8.268714
| 8.268714
| 5.2926
| 5.2926
| 3.556003
| 3.556003
| -3.25
| 5,483,323.189839
| 22.435545
| 8.857113
| 4.439986
| 181.29971
| 25.162973
| 28.561499
| 12.207933
| 5.783245
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 35.430983
| 58.232778
| 11.126903
| 0
| 29.95751
| 5.783245
| 0
| 0
| 0
| 52.744525
| 0
| 69.817524
| 0
| 22.998047
| 4.736863
| 0
| 22.998047
| 0
| 32.313321
| 12.841643
| 0
| 60.847258
| 47.563718
| 0
| 0
| 0
| 107.22
| 17.991178
| 25.220647
| 0
| 40.545772
| 17.547725
| 11.146209
| 12.132734
| 12.132734
| 39.846989
| 0
| 4.736863
| 6.029092
| 0
| 13.128201
| 42.079698
| 3.000861
| -1.056641
| 5.986353
| 1.693794
| 7.638643
| 0
| 0.32
| 31
| 4
| 6
| 0
| 1
| 1
| 2
| 0
| 2
| 6
| 4
| 6
| 5
| 0
| 0
| 0
| 3
| 4.4981
| 117.8547
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=CCC1=C(C(=C2C(=C1O)C(=O)C(C(O2)C3=CC=C(C=C3)O)O)CC=C(C)C)O)C
|
1,847
| 13.070331
| 13.070331
| 0.013264
| -0.792847
| 0.415327
| 422.477
| 396.269
| 422.172939
| 162
| 0
| 0.238311
| -0.507966
| 0.507966
| 0.238311
| 0.806452
| 1.354839
| 1.903226
| 16.359807
| 9.960232
| 2.252902
| -2.153568
| 2.42282
| -2.06457
| 5.925372
| 0.429787
| 2.699161
| 2.415949
| 1,252.387447
| 22.869515
| 17.983666
| 17.983666
| 14.611969
| 9.92912
| 9.92912
| 7.985433
| 7.985433
| 5.015196
| 5.015196
| 3.309885
| 3.309885
| -3.67
| 5,483,323.189839
| 22.025066
| 8.596581
| 4.282215
| 179.583651
| 24.843261
| 28.21778
| 5.760247
| 11.178302
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 23.298249
| 64.80206
| 16.690354
| 0
| 24.843261
| 10.969244
| 0
| 0
| 0
| 40.536592
| 0
| 68.913948
| 0
| 34.321746
| 5.42879
| 0
| 22.998047
| 0
| 20.42611
| 12.841643
| 0
| 38.821852
| 56.775406
| 0
| 22.292943
| 0
| 111.13
| 16.927814
| 25.220647
| 0
| 46.63361
| 11.126903
| 11.146209
| 24.265468
| 0
| 39.846989
| 0
| 4.417151
| 5.908721
| 0
| 13.070331
| 41.730667
| 2.138887
| -1.291774
| 5.802279
| 4.202457
| 7.605099
| 0
| 0.24
| 31
| 4
| 6
| 0
| 0
| 0
| 2
| 1
| 3
| 6
| 4
| 6
| 5
| 0
| 0
| 0
| 3
| 5.2998
| 120.8492
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=CCC1=C(C(=C2C(=C1O)C(=O)C(=C(O2)C3=CC=C(C=C3)O)O)CC=C(C)C)O)C
|
1,848
| 10.064932
| 10.064932
| 0.113832
| -1.304628
| 0.20033
| 325.285
| 310.165
| 325.113467
| 124
| 0
| 0.218734
| -0.393567
| 0.393567
| 0.218734
| 1.347826
| 2.086957
| 2.695652
| 16.562901
| 10.128442
| 2.436071
| -2.167695
| 2.318632
| -2.338652
| 5.958244
| -0.051067
| 3.083889
| 2.041601
| 736.623704
| 16.72325
| 11.681729
| 11.681729
| 10.951596
| 6.583589
| 6.583589
| 4.94723
| 4.94723
| 3.559575
| 3.559575
| 2.40472
| 2.40472
| -2.38
| 212,772.939249
| 15.513203
| 5.675501
| 2.377204
| 128.404559
| 25.790113
| 24.639219
| 23.209642
| 5.959555
| 0
| 0
| 15.183636
| 14.951936
| 5.063218
| 0
| 0
| 0
| 0
| 12.934202
| 25.263698
| 22.941295
| 5.409284
| 19.519035
| 5.733667
| 24.5398
| 11.6701
| 12.65464
| 0
| 0
| 10.796885
| 5.817863
| 0
| 0
| 70.924206
| 4.736863
| 5.409284
| 6.227901
| 12.65464
| 0
| 11.163878
| 0
| 186.86
| 37.106237
| 15.420308
| 0
| 16.981741
| 5.063218
| 6.32732
| 10.89442
| 0
| 0
| 14.951936
| 20.986341
| 6.736306
| 0
| 11.837911
| 46.318809
| 5.502284
| -0.777351
| 0
| -2.156001
| -0.46196
| 0
| 0.454545
| 23
| 7
| 12
| 0
| 1
| 1
| 0
| 2
| 2
| 10
| 6
| 12
| 3
| 0
| 1
| 1
| 3
| -2.47313
| 74.512
| 0
| 3
| 3
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=NC2=C(C(=N1)N(C(=N)N)O)N=CN2C3C(C(C(O3)CO)O)O
|
1,849
| 10.655259
| 10.655259
| 0.089564
| -0.891187
| 0.554459
| 300.442
| 272.218
| 300.20893
| 120
| 0
| 0.328069
| -0.478067
| 0.478067
| 0.328069
| 1.363636
| 2.045455
| 2.636364
| 16.364586
| 9.723421
| 2.431642
| -2.323276
| 2.571019
| -2.193417
| 5.806407
| -0.130976
| 2.634536
| 2.125187
| 586.828502
| 16.543606
| 14.330153
| 14.330153
| 10.15532
| 8.156658
| 8.156658
| 7.743619
| 7.743619
| 5.369808
| 5.369808
| 3.900661
| 3.900661
| -1.57
| 55,557.094858
| 16.794598
| 5.905419
| 3.262047
| 133.858833
| 5.106527
| 0
| 0
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 45.075292
| 66.57714
| 6.07602
| 0
| 9.901065
| 5.969305
| 0
| 0
| 10.829981
| 59.799057
| 0
| 47.099414
| 0
| 0
| 0
| 0
| 0
| 0
| 11.075833
| 4.794537
| 10.829981
| 59.799057
| 47.099414
| 0
| 0
| 0
| 37.3
| 5.969305
| 4.794537
| 0
| 5.41499
| 5.41499
| 18.414748
| 36.484694
| 5.573105
| 12.999757
| 33.426167
| 5.106527
| 0
| 0
| 10.655259
| 8.754271
| 5.600557
| -0.891187
| 0
| 10.978841
| 13.235592
| 0
| 0.55
| 22
| 1
| 2
| 2
| 0
| 2
| 0
| 0
| 0
| 1
| 1
| 2
| 4
| 0
| 0
| 0
| 2
| 5.4365
| 91.6718
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=CC(=O)O)C=CCC1(CC2=C(C1=C)CCCC2(C)C)C
|
1,850
| 12.960878
| 12.960878
| 0.197088
| -4.978548
| 0.051543
| 682.708
| 635.332
| 682.297895
| 262
| 0
| 0.469171
| -0.481214
| 0.481214
| 0.469171
| 0.978723
| 1.595745
| 2.191489
| 31.204464
| 9.843456
| 2.311856
| -2.273233
| 2.377447
| -2.42358
| 7.458322
| -0.137044
| 2.985379
| 2.049111
| 1,636.201918
| 34.888176
| 27.092517
| 27.986944
| 22.138955
| 16.048613
| 17.57891
| 12.189094
| 13.428447
| 8.528302
| 9.013722
| 5.951293
| 6.298217
| -3.04
| 7,600,093,169.510553
| 38.408398
| 17.38497
| 10.729519
| 271.814659
| 34.780032
| 18.311899
| 11.518332
| 0
| 5.559267
| 19.481746
| 19.0968
| 14.343564
| 4.983979
| 0
| 64.711132
| 48.942924
| 0
| 30.605861
| 44.096265
| 24.825404
| 0
| 19.519035
| 0
| 122.174811
| 6.606882
| 43.594806
| 0
| 11.518332
| 11.24901
| 0
| 0
| 7.822697
| 80.620054
| 20.428089
| 13.847474
| 100.161036
| 15.655441
| 0
| 22.551734
| 0
| 245.39
| 62.422456
| 39.374769
| 0
| 23.455855
| 17.500974
| 36.810189
| 36.671208
| 6.066367
| 13.847474
| 26.39942
| 9.786823
| 16.583214
| 0
| 65.715972
| 41.613651
| 0.567364
| -1.707027
| 1.691219
| 4.527864
| 4.291847
| -4.978548
| 0.645161
| 47
| 7
| 15
| 0
| 2
| 2
| 1
| 0
| 1
| 11
| 7
| 16
| 20
| 0
| 0
| 0
| 3
| 2.87264
| 173.369
| 1
| 3
| 3
| 0
| 0
| 4
| 1
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 0
|
CCCCCCCCCCCC(CC(=O)O)C1=C(C(=CC2=C1N=C3C(=O)NC(=O)N=C3N2CC(C(C(COP(=O)(O)O)O)O)O)C)C
|
1,851
| 11.737133
| 11.737133
| 0.023796
| -0.023796
| 0.549464
| 195.221
| 186.149
| 195.068414
| 72
| 0
| 0.255809
| -0.321394
| 0.321394
| 0.255809
| 0.733333
| 1.333333
| 2.133333
| 16.137978
| 10.07335
| 2.017521
| -2.015212
| 2.193552
| -2.051698
| 6.044846
| 1.343814
| 2.296157
| 2.702246
| 697.289841
| 10.250712
| 8.02705
| 8.02705
| 7.360173
| 4.858825
| 4.858825
| 3.545292
| 3.545292
| 2.637127
| 2.637127
| 1.932617
| 1.932617
| -2.09
| 4,943.626538
| 8.237482
| 2.953089
| 1.148697
| 86.175902
| 4.983979
| 0
| 0
| 0
| 5.559267
| 0
| 4.794537
| 0
| 0
| 0
| 36.398202
| 17.518958
| 16.289149
| 0
| 0
| 21.675373
| 0
| 4.983979
| 0
| 0
| 0
| 58.884741
| 0
| 0
| 5.559267
| 0
| 0
| 0
| 4.983979
| 0
| 0
| 0
| 53.325474
| 0
| 21.675373
| 0
| 32.86
| 0
| 4.794537
| 0
| 5.559267
| 0
| 21.675373
| 0
| 0
| 48.530937
| 4.983979
| 0
| 0
| 0
| 14.614263
| 2.847917
| 0.866204
| 0
| 15.50495
| 0
| 0
| 0
| 0
| 15
| 1
| 2
| 0
| 0
| 0
| 2
| 1
| 3
| 1
| 1
| 2
| 0
| 0
| 0
| 0
| 3
| 2.6813
| 62.0747
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 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
| 2
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C2C(=C1)C3=CC=CC=C3NC2=O
|
1,852
| 13.541058
| 13.541058
| 0.007409
| -5.621187
| 0.757767
| 302.169
| 293.097
| 302.015566
| 106
| 0
| 0.398853
| -0.477639
| 0.477639
| 0.398853
| 1.05
| 1.6
| 2.15
| 31.191357
| 10.043013
| 2.498225
| -2.178362
| 2.588798
| -2.130299
| 7.521826
| 0.056554
| 2.35531
| 2.584968
| 737.705143
| 15.129392
| 9.825382
| 10.719809
| 9.126029
| 5.337944
| 6.950306
| 4.167136
| 5.816863
| 2.800346
| 3.790216
| 1.734036
| 2.209471
| -1.82
| 19,951.828548
| 14.586228
| 4.626238
| 2.428808
| 111.181186
| 14.893351
| 0
| 0
| 0
| 0
| 19.228685
| 4.565048
| 4.794537
| 8.78083
| 0
| 18.199101
| 28.97155
| 5.563451
| 5.563451
| 33.033766
| 24.337516
| 0
| 0
| 0
| 5.663618
| 0
| 47.525105
| 0
| 0
| 0
| 8.78083
| 0
| 7.595762
| 20.862656
| 10.228666
| 0
| 15.92144
| 36.398202
| 0
| 10.772448
| 0
| 94.83
| 24.792137
| 18.140416
| 0
| 10.949676
| 5.386224
| 12.132734
| 24.265468
| 0
| 0
| 0
| 14.893351
| 37.881784
| 0
| 28.121738
| 9.460691
| -5.11061
| -1.155996
| 6.812469
| 0
| 0
| -5.621187
| 0.083333
| 20
| 3
| 5
| 0
| 0
| 0
| 2
| 0
| 2
| 2
| 3
| 8
| 3
| 0
| 0
| 0
| 2
| 2.765
| 66.8454
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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=CC(=C2)C(F)(F)P(=O)(O)O)C=C1C(=O)O
|
1,853
| 11.21824
| 11.21824
| 0.189713
| -0.573861
| 0.489826
| 214.221
| 200.109
| 214.095357
| 84
| 0
| 0.3254
| -0.395984
| 0.395984
| 0.3254
| 1.2
| 1.8
| 2.333333
| 16.267328
| 10.028161
| 2.1114
| -2.109113
| 2.051432
| -2.280813
| 5.140114
| 0.148954
| 2.20788
| 3.039106
| 430.473864
| 11.422285
| 8.409594
| 8.409594
| 7.078917
| 4.619002
| 4.619002
| 3.4471
| 3.4471
| 2.293937
| 2.293937
| 1.275586
| 1.275586
| -1.4
| 1,995.923868
| 11.673529
| 4.900728
| 2.771822
| 85.606921
| 15.197033
| 0
| 0
| 0
| 5.559267
| 5.689743
| 9.778516
| 4.794537
| 0
| 0
| 0
| 13.344559
| 30.389049
| 0
| 10.213055
| 0
| 0
| 9.967957
| 5.917906
| 13.344559
| 13.213764
| 32.095464
| 0
| 0
| 11.24901
| 0
| 0
| 0
| 33.394776
| 6.420822
| 12.841643
| 11.257379
| 9.589074
| 0
| 0
| 0
| 106.18
| 11.24901
| 9.589074
| 0
| 25.552492
| 11.257379
| 0
| 0
| 6.923737
| 0
| 9.967957
| 10.213055
| 0
| 0
| 26.782226
| 17.757771
| -0.155593
| -0.360046
| 0
| 0.275787
| 1.199855
| 0
| 0.555556
| 15
| 4
| 6
| 0
| 0
| 0
| 0
| 1
| 1
| 4
| 4
| 6
| 4
| 0
| 0
| 0
| 1
| -1.48508
| 53.786
| 0
| 2
| 2
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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(NC(=O)NC1=O)CC(CO)CO
|
1,854
| 11.519463
| 11.519463
| 0.590048
| -4.776609
| 0.350433
| 325.17
| 313.074
| 325.031116
| 118
| 0
| 0.469171
| -0.387418
| 0.469171
| 0.387418
| 1.380952
| 2.047619
| 2.619048
| 31.204462
| 10.131278
| 2.450605
| -2.147581
| 2.375323
| -2.389955
| 7.458296
| -0.061046
| 2.635591
| 2.176581
| 665.446877
| 15.784093
| 10.265595
| 11.160022
| 9.687359
| 5.586802
| 7.117099
| 4.216168
| 5.455521
| 2.722831
| 3.208252
| 1.782719
| 2.123835
| -1.4
| 36,879.826536
| 15.978924
| 5.769845
| 3.625379
| 115.364332
| 24.736741
| 24.508743
| 6.227901
| 0
| 5.559267
| 13.512441
| 14.302263
| 9.359585
| 9.780485
| 0
| 0
| 0
| 0
| 6.606882
| 33.825536
| 7.822697
| 0
| 14.764463
| 0
| 24.5398
| 6.606882
| 27.034928
| 0
| 0
| 11.24901
| 0
| 0
| 7.822697
| 59.683122
| 13.825658
| 0
| 6.227901
| 15.785918
| 0
| 0
| 0
| 184.2
| 50.21839
| 24.367177
| 0
| 0
| 4.681803
| 6.196844
| 0
| 0
| 4.983979
| 9.622429
| 14.523686
| 20.443279
| 0
| 41.431479
| 22.954562
| -1.735209
| 0
| 0
| -5.134078
| -0.711202
| -4.776609
| 0.625
| 21
| 5
| 12
| 0
| 1
| 1
| 0
| 1
| 1
| 9
| 5
| 13
| 4
| 0
| 1
| 1
| 2
| -3.3399
| 63.0374
| 0
| 2
| 2
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=NN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O
|
1,855
| 5.870575
| 5.870575
| 0.07608
| 0.07608
| 0.451353
| 306.778
| 295.69
| 306.03421
| 102
| 0
| 0.191076
| -0.462723
| 0.462723
| 0.191076
| 1.35
| 2.2
| 3
| 35.495697
| 10.213908
| 2.129042
| -2.094298
| 2.332299
| -1.976915
| 7.989015
| 0.613626
| 2.838559
| 1.856011
| 740.7159
| 14.11252
| 10.577554
| 12.149979
| 9.614194
| 5.914953
| 7.17257
| 4.225783
| 5.920989
| 2.754266
| 3.936328
| 1.791662
| 2.908657
| -1.79
| 52,226.641998
| 13.20502
| 5.300097
| 2.708458
| 124.119586
| 10.150818
| 10.970973
| 10.739457
| 0
| 0
| 0
| 4.983979
| 9.967957
| 0
| 0
| 23.362825
| 19.056471
| 11.452591
| 23.403873
| 4.417151
| 40.149932
| 0
| 14.951936
| 0
| 17.330112
| 5.733667
| 41.506146
| 0
| 0
| 5.733667
| 5.817863
| 0
| 23.362825
| 14.951936
| 0
| 0
| 17.867603
| 40.232695
| 5.15311
| 10.969244
| 0
| 77.83
| 0
| 0
| 0
| 5.249938
| 16.127409
| 16.663172
| 17.828252
| 12.460007
| 19.056471
| 14.951936
| 21.751758
| 5.274387
| 7.326957
| 12.679197
| 1.975166
| 7.352106
| 0.359209
| 5.418888
| 3.364714
| 2.027154
| 0
| 0.153846
| 20
| 2
| 5
| 0
| 0
| 0
| 0
| 3
| 3
| 6
| 1
| 7
| 3
| 0
| 0
| 0
| 3
| 3.7067
| 79.7354
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C1=NC=C2C(=C1)C=CO2)SC3=NC(=CC(=N3)Cl)N
|
1,856
| 10.824545
| 10.824545
| 0.018087
| -0.018087
| 0.893408
| 266.728
| 251.608
| 266.082205
| 96
| 0
| 0.216383
| -0.495174
| 0.495174
| 0.216383
| 1.5
| 2.277778
| 2.944444
| 35.495692
| 10.107865
| 2.083128
| -2.045474
| 2.307898
| -2.217328
| 6.32405
| -0.118426
| 2.69832
| 2.258193
| 577.620086
| 13.120956
| 10.340725
| 11.096654
| 8.613392
| 5.694636
| 6.072601
| 4.079214
| 4.486415
| 2.808103
| 3.103473
| 1.917567
| 2.158382
| -1.68
| 14,295.700981
| 12.76856
| 5.311506
| 2.590049
| 110.275134
| 15.03763
| 5.749512
| 0
| 5.90718
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 11.60094
| 24.117007
| 30.568262
| 12.132431
| 9.5314
| 28.411045
| 0
| 10.300767
| 0
| 13.344559
| 13.654554
| 28.915663
| 0
| 5.749512
| 10.053652
| 0
| 5.749512
| 11.60094
| 24.545712
| 11.215359
| 0
| 12.487189
| 18.329578
| 5.022633
| 10.902925
| 0
| 54.12
| 0
| 4.794537
| 0
| 5.90718
| 17.316902
| 22.887198
| 6.923737
| 7.109798
| 18.329578
| 10.300767
| 16.337803
| 5.204584
| 6.056515
| 13.990274
| 4.432846
| 2.10402
| 0.638898
| 3.758821
| 2.70101
| 2.130214
| 1.593928
| 0.307692
| 18
| 2
| 4
| 0
| 0
| 0
| 1
| 1
| 2
| 2
| 2
| 5
| 4
| 0
| 0
| 0
| 2
| 2.5085
| 72.2484
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)Cl
|
1,857
| 10.727836
| 10.727836
| 0.239044
| -4.715732
| 0.247781
| 367.662
| 354.558
| 367.020489
| 126
| 0
| 0.469171
| -0.387353
| 0.469171
| 0.387353
| 1.391304
| 2.130435
| 2.826087
| 35.495697
| 10.127004
| 2.478618
| -2.137297
| 2.37577
| -2.461146
| 7.458302
| -0.756707
| 3.007281
| 1.820461
| 723.259593
| 16.775656
| 11.351627
| 13.001983
| 10.776676
| 6.381147
| 8.289409
| 4.873198
| 6.490515
| 3.371967
| 4.145503
| 2.309187
| 2.832408
| -1.17
| 165,343.290184
| 16.679545
| 6.03853
| 3.228413
| 133.62138
| 29.720719
| 18.311899
| 11.48043
| 18.249149
| 0
| 13.647102
| 4.523747
| 9.132148
| 0
| 4.983979
| 16.584918
| 0
| 0
| 6.606882
| 38.392636
| 19.423637
| 0
| 14.951936
| 0
| 24.5398
| 6.606882
| 17.80775
| 0
| 11.518332
| 4.5671
| 0
| 0
| 19.423637
| 59.870595
| 13.825658
| 0
| 6.227901
| 12.65464
| 5.15311
| 11.518332
| 0
| 161.9
| 38.969379
| 14.778103
| 0
| 5.15311
| 11.518332
| 0
| 17.22174
| 0
| 0
| 19.475683
| 26.124626
| 21.83265
| 5.940002
| 28.148156
| 20.310989
| 0.342013
| 0.306997
| 0
| -2.32539
| -0.589686
| -4.715732
| 0.5
| 23
| 5
| 11
| 0
| 3
| 3
| 0
| 0
| 0
| 7
| 5
| 13
| 4
| 0
| 1
| 1
| 3
| -1.4211
| 72.1294
| 0
| 2
| 2
| 0
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=NC2=[N+](C=NC2=C(N1)Cl)C3C(C(C(O3)COP(=O)(O)O)O)O
|
1,858
| 10.978867
| 10.978867
| 0.003056
| -1.045753
| 0.445435
| 232.155
| 228.123
| 232.023255
| 84
| 0
| 0.33751
| -0.263824
| 0.33751
| 0.263824
| 1.117647
| 1.647059
| 2.117647
| 16.783882
| 10.147437
| 2.173574
| -2.091902
| 2.120401
| -2.353575
| 6.357942
| -0.135183
| 2.28656
| 2.830434
| 686.173009
| 12.576986
| 8.154479
| 8.154479
| 8.024076
| 4.30459
| 4.30459
| 3.09323
| 3.09323
| 2.055748
| 2.055748
| 1.314358
| 1.314358
| -2.63
| 6,617.304298
| 10.873562
| 3.745876
| 1.756399
| 93.283045
| 0
| 11.756608
| 0
| 0
| 0
| 11.814359
| 20.00358
| 9.984809
| 5.261892
| 5.226526
| 0
| 12.132734
| 0
| 16.277912
| 20.00358
| 17.501746
| 5.261892
| 0
| 9.984809
| 0
| 5.226526
| 28.410647
| 0
| 6.069221
| 15.940987
| 5.687386
| 0
| 0
| 22.228866
| 9.589074
| 11.331113
| 5.563451
| 22.117544
| 0
| 0
| 0
| 126.35
| 11.814359
| 9.589074
| 0
| 27.191824
| 0
| 12.132734
| 0
| 6.069221
| 0
| 9.984809
| 15.676398
| 0
| 0
| 28.777648
| 26.268255
| -0.372965
| -2.074463
| 3.901524
| 0
| 0
| 0
| 0
| 17
| 2
| 8
| 0
| 1
| 1
| 1
| 0
| 1
| 6
| 2
| 8
| 1
| 0
| 0
| 0
| 2
| -1.55092
| 49.535
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=C(C(=CC2=NC(=O)C(=O)N=C21)N(O)O)C#N
|
1,859
| 4.173426
| 4.173426
| 0.883056
| 0.883056
| 0.680598
| 162.196
| 152.116
| 162.090546
| 62
| 0
| 0.142343
| -0.362079
| 0.362079
| 0.142343
| 1.333333
| 2.166667
| 2.916667
| 15.147399
| 10.349709
| 2.038178
| -2.102214
| 2.184424
| -2.103624
| 5.863728
| 1.05937
| 2.494897
| 2.73431
| 390.61212
| 8.552042
| 7.073692
| 7.073692
| 5.787694
| 3.742329
| 3.742329
| 2.831656
| 2.831656
| 1.756536
| 1.756536
| 1.215073
| 1.215073
| -1.58
| 938.081136
| 7.089854
| 2.477016
| 0.92225
| 70.251242
| 9.883888
| 17.79236
| 0
| 0
| 0
| 0
| 0
| 9.967957
| 0
| 0
| 0
| 6.066367
| 20.292188
| 5.386224
| 0
| 16.851264
| 0
| 14.951936
| 0
| 0
| 18.995254
| 18.590531
| 0
| 0
| 4.89991
| 5.817863
| 0
| 0
| 29.04728
| 0
| 0
| 0
| 18.590531
| 0
| 11.033401
| 0
| 44.81
| 0
| 0
| 0
| 0
| 0
| 16.851264
| 0
| 6.32732
| 31.258464
| 14.951936
| 0
| 0
| 0
| 13.271481
| 1.05787
| 0.883056
| 0.945602
| 1.976852
| 3.431065
| 0
| 3.934074
| 0.25
| 12
| 1
| 4
| 0
| 0
| 0
| 0
| 2
| 2
| 3
| 1
| 4
| 1
| 0
| 0
| 0
| 2
| 1.0239
| 48.2157
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 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
|
CN(C)C1=NC=NC2=C1C=CN2
|
1,860
| 12.981204
| 12.981204
| 0.127037
| -1.174537
| 0.498986
| 187.17
| 177.09
| 187.064471
| 72
| 0
| 0.159867
| -0.50425
| 0.50425
| 0.159867
| 1.307692
| 1.846154
| 2.384615
| 19.142195
| 10.085476
| 2.138657
| -2.095683
| 2.295595
| -2.123764
| 5.417548
| 0.180823
| 2.098726
| 3.151271
| 316.502603
| 10.008072
| 6.736113
| 6.736113
| 6.057749
| 3.654267
| 3.654267
| 2.613935
| 2.613935
| 1.67613
| 1.67613
| 0.949815
| 0.949815
| -1.33
| 721.961689
| 9.75569
| 3.590428
| 1.877248
| 74.049415
| 21.05325
| 5.817221
| 11.499024
| 0
| 0
| 0
| 0
| 4.390415
| 0
| 0
| 0
| 6.066367
| 18.174575
| 6.103966
| 19.709997
| 0
| 0
| 0
| 5.733667
| 6.103966
| 6.544756
| 23.513406
| 0
| 11.499024
| 5.733667
| 4.390415
| 11.499024
| 0
| 21.864339
| 0
| 5.817221
| 11.667418
| 12.132734
| 0
| 0
| 0
| 86.71
| 23.420211
| 4.390415
| 0
| 12.108208
| 0
| 12.132734
| 0
| 0
| 0
| 0
| 21.05325
| 12.981204
| 0
| 0
| 27.044181
| 4.973238
| -1.844795
| 1.672361
| -1.174537
| -0.151652
| 0
| 0.25
| 13
| 5
| 4
| 0
| 0
| 0
| 1
| 0
| 1
| 4
| 4
| 5
| 2
| 0
| 0
| 0
| 1
| 0.229
| 43.7438
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=C(C(=CC(=C1O)O)F)C(CN)O
|
1,861
| 11.81902
| 11.81902
| 0.723287
| 0.723287
| 0.427969
| 284.318
| 272.222
| 284.094963
| 104
| 0
| 0.152372
| -0.354471
| 0.354471
| 0.152372
| 0.727273
| 1.409091
| 2.181818
| 16.129029
| 10.028171
| 2.14971
| -1.99305
| 2.354075
| -1.846499
| 6.239736
| 0.112084
| 3.105104
| 2.122839
| 1,187.926198
| 14.681434
| 11.681751
| 11.681751
| 10.864505
| 7.256428
| 7.256428
| 5.594382
| 5.594382
| 4.426522
| 4.426522
| 3.474403
| 3.474403
| -3.07
| 334,723.947504
| 11.574523
| 3.980886
| 1.325581
| 125.102846
| 9.967957
| 0
| 6.286161
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 36.398202
| 18.199101
| 43.658451
| 5.516701
| 4.794537
| 49.89786
| 0
| 9.967957
| 0
| 0
| 0
| 60.160755
| 0
| 0
| 0
| 0
| 0
| 0
| 16.254118
| 0
| 0
| 10.357989
| 54.597304
| 0
| 43.6117
| 0
| 48.65
| 0
| 4.794537
| 0
| 0
| 0
| 55.461312
| 0
| 0
| 36.398202
| 28.167058
| 0
| 0
| 0
| 18.644581
| 4.294189
| 4.740994
| 0
| 18.361578
| 0.958657
| 0
| 0
| 0
| 22
| 2
| 3
| 0
| 0
| 0
| 3
| 2
| 5
| 1
| 2
| 3
| 1
| 0
| 0
| 0
| 5
| 4.7681
| 90.5549
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C2C(=C1)C3=CC4=C(C5=CC=CC=C5N4)C(=C3N2)C=O
|
1,862
| 10.808934
| 10.808934
| 0.036976
| -0.036976
| 0.768331
| 248.282
| 232.154
| 248.116092
| 96
| 0
| 0.216383
| -0.504202
| 0.504202
| 0.216383
| 1.5
| 2.277778
| 2.944444
| 16.474032
| 10.102321
| 2.087535
| -2.0465
| 2.319162
| -2.217315
| 5.862757
| -0.118426
| 2.69832
| 2.258193
| 574.865199
| 13.120956
| 10.409975
| 10.409975
| 8.613392
| 5.729261
| 5.729261
| 4.116517
| 4.116517
| 2.835162
| 2.835162
| 1.939627
| 1.939627
| -2.17
| 14,295.700981
| 12.29122
| 4.995022
| 2.395126
| 104.766102
| 20.144157
| 0
| 11.499024
| 5.90718
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 0
| 18.05064
| 36.634629
| 7.109798
| 14.637928
| 16.810105
| 0
| 10.300767
| 0
| 13.344559
| 13.654554
| 23.893029
| 0
| 11.499024
| 10.053652
| 0
| 11.499024
| 0
| 29.65224
| 11.215359
| 0
| 12.487189
| 18.329578
| 0
| 10.902925
| 0
| 74.35
| 0
| 9.901065
| 0
| 11.656692
| 12.294268
| 22.887198
| 14.033535
| 12.132734
| 6.196844
| 10.300767
| 4.736863
| 5.086529
| 0
| 13.899108
| 13.415039
| 1.933495
| 0.521485
| 3.430889
| 2.609992
| 2.085089
| 1.518373
| 0.307692
| 18
| 3
| 5
| 0
| 0
| 0
| 1
| 1
| 2
| 3
| 3
| 5
| 4
| 0
| 0
| 0
| 2
| 1.5607
| 68.9032
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)O
|
1,863
| 11.08574
| 11.08574
| 0.049871
| -0.496722
| 0.580044
| 184.195
| 172.099
| 184.084792
| 72
| 0
| 0.3254
| -0.396363
| 0.396363
| 0.3254
| 1.307692
| 2
| 2.615385
| 16.250017
| 10.145237
| 2.025444
| -2.012488
| 1.980519
| -2.261016
| 5.13245
| 0.287668
| 2.085672
| 3.059393
| 391.110992
| 9.844935
| 7.385031
| 7.385031
| 6.147066
| 4.078029
| 4.078029
| 2.838962
| 2.838962
| 1.86963
| 1.86963
| 1.101786
| 1.101786
| -1.36
| 767.527327
| 9.725911
| 4.042241
| 2.286006
| 74.447745
| 10.090506
| 0
| 0
| 0
| 5.559267
| 5.689743
| 9.778516
| 4.794537
| 0
| 0
| 0
| 19.76538
| 17.864261
| 0
| 5.106527
| 0
| 0
| 9.967957
| 0
| 19.76538
| 6.606882
| 32.095464
| 0
| 0
| 11.24901
| 0
| 0
| 0
| 21.681366
| 6.420822
| 6.923737
| 17.678201
| 9.589074
| 0
| 0
| 0
| 85.95
| 5.689743
| 9.589074
| 0
| 12.166149
| 24.099023
| 0
| 0
| 6.923737
| 0
| 9.967957
| 5.106527
| 0
| 0
| 26.593683
| 8.579117
| 0.24637
| 0
| 0
| 1.057269
| 1.690229
| 0
| 0.5
| 13
| 3
| 5
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 3
| 5
| 3
| 0
| 0
| 0
| 1
| -0.70348
| 47.8272
| 0
| 1
| 1
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CC1=C(NC(=O)NC1=O)CCCO
|
1,864
| 12.140376
| 12.140376
| 0.018118
| -0.86622
| 0.292346
| 370.486
| 336.214
| 370.235539
| 150
| 0
| 0.30284
| -0.48123
| 0.48123
| 0.30284
| 1.076923
| 1.769231
| 2.423077
| 16.36538
| 9.869834
| 2.405119
| -2.202069
| 2.362536
| -2.236272
| 5.7845
| -0.136885
| 2.829361
| 2.497448
| 461.217759
| 19.526733
| 15.717871
| 15.717871
| 12.345443
| 9.807212
| 9.807212
| 7.403277
| 7.403277
| 5.134452
| 5.134452
| 3.583911
| 3.583911
| -1.24
| 392,542.707671
| 22.800388
| 12.20197
| 8.427427
| 155.477696
| 20.42611
| 5.783245
| 0
| 0
| 0
| 5.969305
| 9.589074
| 0
| 0
| 0
| 38.338242
| 19.262465
| 37.519099
| 18.311899
| 30.015184
| 11.75255
| 0
| 0
| 11.835812
| 89.443853
| 0
| 12.15204
| 0
| 0
| 0
| 0
| 0
| 0
| 50.490559
| 9.589074
| 11.835812
| 71.131953
| 12.15204
| 0
| 0
| 0
| 115.06
| 24.281204
| 24.908657
| 0
| 36.881522
| 25.683286
| 19.262465
| 0
| 12.15204
| 0
| 6.923737
| 5.106527
| 0
| 0
| 22.621158
| 38.95466
| 0
| -1.574282
| 0
| 6.899481
| 2.098983
| 0
| 0.8
| 26
| 4
| 6
| 1
| 0
| 1
| 0
| 0
| 0
| 5
| 4
| 6
| 13
| 1
| 0
| 1
| 1
| 2.4459
| 98.6272
| 1
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
CCCCCC(C=CC1C(CC(C1CC(=O)CCCCC(=O)O)O)O)O
|
1,865
| 9.962337
| 9.962337
| 0.380795
| -1.173257
| 0.401327
| 284.297
| 272.201
| 284.057926
| 102
| 0
| 0.166105
| -0.393567
| 0.393567
| 0.166105
| 1.263158
| 2.052632
| 2.736842
| 32.116921
| 10.128589
| 2.4344
| -2.157855
| 2.311282
| -2.326283
| 7.800023
| -0.051071
| 2.943194
| 2.035435
| 606.227219
| 13.56855
| 9.657165
| 10.551593
| 9.130229
| 5.621307
| 6.06852
| 4.250186
| 4.673793
| 3.130766
| 3.458039
| 2.135627
| 2.345002
| -1.26
| 35,227.092268
| 12.757637
| 4.68903
| 1.901047
| 112.661336
| 20.056445
| 35.18188
| 11.875078
| 0
| 0
| 0
| 4.5671
| 14.951936
| 0
| 12.628789
| 0
| 0
| 0
| 12.934202
| 20.056445
| 23.792667
| 0
| 19.519035
| 0
| 29.56576
| 6.606882
| 12.65464
| 0
| 0
| 0
| 0
| 0
| 12.628789
| 59.757399
| 4.736863
| 0
| 6.227901
| 17.6806
| 0
| 11.163878
| 0
| 113.52
| 24.5398
| 10.213055
| 0
| 6.606882
| 16.189838
| 0
| 17.22174
| 0
| 0
| 27.580725
| 9.84339
| 6.901475
| 4.162973
| 12.058519
| 29.17967
| 0.915196
| 0
| 0
| -1.281482
| -0.380795
| 0
| 0.5
| 19
| 3
| 8
| 0
| 1
| 1
| 0
| 2
| 2
| 9
| 4
| 9
| 2
| 0
| 1
| 1
| 3
| -1.2735
| 65.5844
| 0
| 3
| 3
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 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
| 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
|
C1=NC2=C(C(=N1)S)N=CN2C3C(C(C(O3)CO)O)O
|
1,866
| 5.253184
| 5.253184
| 0.933178
| 0.933178
| 0.739805
| 202.257
| 188.145
| 202.110613
| 78
| 0
| 0.119121
| -0.496743
| 0.496743
| 0.119121
| 1.333333
| 2.266667
| 3.133333
| 16.465284
| 10.047225
| 2.143165
| -2.119302
| 2.276219
| -2.224778
| 5.858404
| 0.415159
| 2.661574
| 2.243141
| 501.536583
| 10.250712
| 8.761619
| 8.761619
| 7.381341
| 5.26462
| 5.26462
| 3.920398
| 3.920398
| 3.055242
| 3.055242
| 2.272797
| 2.272797
| -1.48
| 6,001.84909
| 8.798364
| 3.276216
| 1.310191
| 88.439573
| 15.03763
| 5.749512
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 36.728131
| 23.141609
| 7.109798
| 4.736863
| 10.902925
| 0
| 10.300767
| 0
| 12.965578
| 13.654554
| 29.456481
| 0
| 5.749512
| 10.053652
| 0
| 5.749512
| 0
| 18.638532
| 12.965578
| 0
| 11.257379
| 18.199101
| 0
| 10.902925
| 0
| 37.05
| 0
| 0
| 0
| 0
| 0
| 25.259846
| 22.160304
| 7.109798
| 6.066367
| 22.433501
| 4.736863
| 5.253184
| 0
| 3.449278
| 4.678962
| 3.983012
| 0.933178
| 6.208519
| 1.099703
| 2.017353
| 1.710144
| 0.333333
| 15
| 2
| 3
| 0
| 1
| 1
| 1
| 1
| 2
| 2
| 2
| 3
| 1
| 0
| 0
| 0
| 3
| 1.8222
| 60.2614
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 3
| 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
|
COC1=CC2=C(C=C1)NC3=C2CCNC3
|
1,867
| 10.023004
| 10.023004
| 0.376879
| -1.168934
| 0.534228
| 281.272
| 266.152
| 281.112404
| 108
| 0
| 0.167146
| -0.393567
| 0.393567
| 0.167146
| 1.3
| 2.1
| 2.75
| 16.562532
| 10.128463
| 2.434757
| -2.159199
| 2.313475
| -2.326302
| 5.820383
| -0.051066
| 3.013482
| 2.031041
| 617.879333
| 14.275656
| 10.709952
| 10.709952
| 9.668234
| 6.1477
| 6.1477
| 4.525186
| 4.525186
| 3.386884
| 3.386884
| 2.330935
| 2.330935
| -1.81
| 60,995.892927
| 13.185962
| 4.9436
| 1.82927
| 113.421074
| 25.373234
| 30.15592
| 17.692941
| 0
| 0
| 0
| 4.5671
| 14.951936
| 0
| 0
| 0
| 0
| 7.047672
| 12.934202
| 20.056445
| 16.981741
| 0
| 19.519035
| 0
| 24.5398
| 18.971343
| 12.65464
| 0
| 0
| 5.316789
| 5.817863
| 0
| 0
| 66.805071
| 4.736863
| 0
| 6.227901
| 12.65464
| 0
| 11.163878
| 0
| 125.55
| 24.5398
| 10.213055
| 0
| 6.606882
| 16.981741
| 0
| 17.22174
| 7.047672
| 0
| 20.268724
| 9.84339
| 6.96854
| 0
| 12.343071
| 31.811209
| 1.006415
| 0.556012
| 0
| -1.190567
| -0.376879
| 1.715531
| 0.545455
| 20
| 4
| 9
| 0
| 1
| 1
| 0
| 2
| 2
| 9
| 4
| 9
| 3
| 0
| 1
| 1
| 3
| -1.5205
| 67.8791
| 0
| 3
| 3
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)CO)O)O
|
1,868
| 4.203432
| 4.203432
| 0.713943
| 0.713943
| 0.73173
| 219.292
| 202.156
| 219.148396
| 86
| 0
| 0.182249
| -0.368177
| 0.368177
| 0.182249
| 1.1875
| 2.125
| 3
| 15.071177
| 10.185313
| 2.033651
| -2.045498
| 2.137606
| -2.037709
| 5.812968
| 0.684209
| 2.773607
| 1.909866
| 436.622472
| 11.217332
| 9.531875
| 9.531875
| 7.915015
| 5.794752
| 5.794752
| 3.810856
| 3.810856
| 2.545762
| 2.545762
| 1.657649
| 1.657649
| -1.65
| 8,115.574093
| 10.854196
| 5.438176
| 2.475727
| 94.720687
| 10.300767
| 11.844021
| 11.46504
| 0
| 0
| 0
| 0
| 14.951936
| 0
| 0
| 26.186202
| 6.420822
| 6.544756
| 6.32732
| 0
| 16.981741
| 0
| 19.935914
| 0
| 32.607024
| 11.861545
| 12.65464
| 0
| 0
| 5.316789
| 5.817863
| 0
| 0
| 26.48067
| 0
| 0
| 32.607024
| 12.65464
| 0
| 11.163878
| 0
| 66.49
| 0
| 0
| 0
| 0
| 5.647177
| 17.87932
| 32.010607
| 6.32732
| 0
| 32.17644
| 0
| 0
| 0
| 15.401486
| 3.310297
| 1.600972
| 0.846295
| 0
| 8.177141
| 3.16381
| 0
| 0.545455
| 16
| 2
| 5
| 0
| 0
| 0
| 0
| 2
| 2
| 4
| 2
| 5
| 6
| 0
| 0
| 0
| 2
| 2.3451
| 64.3154
| 0
| 0
| 0
| 0
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 2
| 0
| 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
| 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
| 3
| 0
|
CCCCCCNC1=NC=NC2=C1NC=N2
|
1,869
| 10.786066
| 10.786066
| 0.320693
| -0.403415
| 0.492612
| 175.143
| 170.103
| 175.026943
| 64
| 0
| 0.33569
| -0.422727
| 0.422727
| 0.33569
| 1.153846
| 2
| 2.769231
| 16.391952
| 10.197562
| 1.976209
| -1.937662
| 2.185923
| -1.930386
| 5.790706
| 0.560845
| 2.168179
| 2.797472
| 515.493896
| 9.259149
| 6.55871
| 6.55871
| 6.292025
| 3.667271
| 3.667271
| 2.567847
| 2.567847
| 1.708304
| 1.708304
| 1.116044
| 1.116044
| -1.97
| 1,248.871073
| 7.667365
| 2.819987
| 1.33261
| 72.774139
| 4.417151
| 11.270406
| 0
| 0
| 0
| 5.625586
| 0
| 4.794537
| 0
| 4.907065
| 0
| 29.44235
| 11.452591
| 0
| 4.417151
| 16.656631
| 0
| 0
| 5.176882
| 0
| 0
| 45.659024
| 0
| 0
| 5.625586
| 5.687386
| 0
| 0
| 0
| 0
| 4.907065
| 0
| 44.720405
| 0
| 10.969244
| 0
| 59.64
| 5.625586
| 9.701602
| 0
| 0
| 16.656631
| 0
| 12.132734
| 18.199101
| 0
| 5.176882
| 4.417151
| 4.861858
| 0
| 20.960831
| 3.464711
| 0.37552
| 0
| 7.503746
| 0
| 0
| 0
| 0
| 13
| 0
| 4
| 0
| 0
| 0
| 1
| 1
| 2
| 4
| 0
| 4
| 1
| 0
| 0
| 0
| 2
| 2.1909
| 47.939
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC2=C(C=CC(=O)O2)C=C1N=O
|
1,870
| 13.045409
| 13.045409
| 0.086252
| -0.086252
| 0.839847
| 349.478
| 322.262
| 349.215412
| 136
| 0
| 0.230295
| -0.360871
| 0.360871
| 0.230295
| 1.384615
| 2.192308
| 2.923077
| 16.153536
| 9.7912
| 2.370212
| -2.415624
| 2.409162
| -2.488566
| 5.989535
| -0.133958
| 3.076199
| 1.810366
| 874.639744
| 18.258784
| 15.664118
| 15.664118
| 12.672565
| 9.622327
| 9.622327
| 7.243577
| 7.243577
| 5.879381
| 5.879381
| 4.617652
| 4.617652
| -2.33
| 1,394,711.558834
| 17.102329
| 6.764644
| 2.600326
| 154.721739
| 9.883888
| 0
| 0
| 5.90718
| 0
| 0
| 9.694447
| 0
| 0
| 6.578936
| 24.284774
| 43.034671
| 49.320635
| 5.917906
| 4.794537
| 22.383209
| 0
| 14.783798
| 5.917906
| 26.310137
| 26.179026
| 54.253824
| 0
| 0
| 0
| 0
| 0
| 0
| 52.911844
| 11.215359
| 5.917906
| 24.974377
| 43.126921
| 0
| 16.476029
| 0
| 39.34
| 0
| 4.794537
| 0
| 11.825086
| 6.041841
| 32.599847
| 27.602932
| 0
| 10.97593
| 60.782263
| 0
| 0
| 0
| 20.814805
| 1.323603
| 5.145426
| 0.15176
| 6.761332
| 7.331124
| 11.138616
| 0
| 0.409091
| 26
| 1
| 4
| 1
| 1
| 2
| 1
| 1
| 2
| 2
| 1
| 4
| 5
| 0
| 0
| 0
| 4
| 3.4622
| 106.9557
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCN(CC)C(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)CC=C
|
1,871
| 11.256877
| 11.256877
| 0.025682
| -1.970261
| 0.17627
| 383.35
| 358.15
| 383.142761
| 152
| 0
| 0.216857
| -0.393567
| 0.393567
| 0.216857
| 1.192308
| 1.807692
| 2.307692
| 16.697948
| 9.966084
| 2.453834
| -2.42028
| 2.223174
| -2.645014
| 5.729194
| -0.27714
| 2.61753
| 2.760479
| 464.17398
| 20.016143
| 13.951205
| 13.951205
| 12.132335
| 7.822868
| 7.822868
| 5.941533
| 5.941533
| 3.915497
| 3.915497
| 2.415018
| 2.415018
| -1.22
| 307,457.651792
| 22.820355
| 10.201408
| 5.637908
| 148.1373
| 55.330743
| 48.769606
| 12.576187
| 5.90718
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 6.923737
| 13.213764
| 54.808492
| 12.19334
| 0
| 5.316789
| 0
| 61.983369
| 13.213764
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 116.212428
| 19.0628
| 0
| 6.923737
| 0
| 0
| 0
| 0
| 206.24
| 74.180576
| 35.121711
| 0
| 6.286161
| 0
| 6.923737
| 0
| 0
| 0
| 5.316789
| 19.686781
| 10.416798
| 0
| 21.647793
| 69.486734
| 0
| -0.577769
| -1.249878
| -13.344592
| -0.212418
| 0
| 0.857143
| 26
| 8
| 12
| 0
| 1
| 1
| 0
| 0
| 0
| 11
| 8
| 12
| 9
| 0
| 1
| 1
| 1
| -5.4108
| 81.4083
| 0
| 7
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)NC1C(C(C(OC1OCC(C(C(C(C=O)O)O)O)O)CO)O)O
|
1,872
| 11.000177
| 11.000177
| 0.040503
| -4.915417
| 0.274322
| 428.187
| 414.075
| 428.013431
| 150
| 0
| 0.525626
| -0.387419
| 0.525626
| 0.387419
| 1.074074
| 1.777778
| 2.407407
| 31.205998
| 10.128434
| 2.448787
| -2.162186
| 2.405296
| -2.331821
| 7.464074
| -0.050356
| 3.069951
| 1.880278
| 925.008047
| 19.982763
| 13.079013
| 14.867867
| 12.461127
| 7.104568
| 10.165162
| 5.417364
| 7.820445
| 3.548926
| 4.445118
| 2.463349
| 3.163354
| -1.51
| 791,807.983774
| 20.230095
| 7.144568
| 4.495878
| 149.215282
| 29.260488
| 24.639219
| 17.391779
| 0
| 5.879988
| 15.645394
| 18.87767
| 19.098054
| 4.983979
| 0
| 0
| 0
| 0
| 12.934202
| 52.701155
| 26.809272
| 0
| 19.519035
| 0
| 24.5398
| 6.606882
| 12.65464
| 0
| 5.879988
| 4.523747
| 0
| 5.879988
| 15.645394
| 74.224518
| 18.390707
| 0
| 6.227901
| 12.65464
| 0
| 11.163878
| 0
| 226.81
| 52.672065
| 19.343151
| 0
| 11.163878
| 0
| 17.22174
| 0
| 0
| 0
| 23.99943
| 24.310509
| 36.973014
| 0
| 46.56485
| 20.172861
| -0.192325
| -0.512499
| 0
| -3.631896
| -0.701204
| -9.728357
| 0.5
| 27
| 6
| 15
| 0
| 1
| 1
| 0
| 2
| 2
| 11
| 6
| 17
| 6
| 0
| 1
| 1
| 3
| -1.9737
| 81.9148
| 0
| 2
| 2
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=NC2=C(C(=N1)OP(=O)(O)O)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O
|
1,873
| 13.145016
| 13.145016
| 0.009801
| -1.74075
| 0.49833
| 474.55
| 440.278
| 474.225368
| 186
| 0
| 0.306313
| -0.481219
| 0.481219
| 0.306313
| 1.205882
| 1.911765
| 2.588235
| 16.537182
| 9.445187
| 2.682184
| -2.603786
| 2.673391
| -2.620548
| 6.009156
| -0.18238
| 3.026175
| 1.564369
| 981.28505
| 25.051677
| 19.951432
| 19.951432
| 15.830877
| 12.096878
| 12.096878
| 11.116441
| 11.116441
| 9.337343
| 9.337343
| 7.759093
| 7.759093
| -2.32
| 24,229,180.226456
| 24.793492
| 8.412469
| 3.659239
| 198.602608
| 20.056445
| 5.601051
| 12.390127
| 5.783245
| 0
| 11.938611
| 19.178149
| 0
| 0
| 0
| 32.420336
| 55.589045
| 16.747887
| 18.94561
| 39.234594
| 23.5051
| 0
| 0
| 34.501605
| 71.001159
| 6.606882
| 23.801165
| 0
| 0
| 0
| 0
| 0
| 0
| 57.136582
| 23.915012
| 34.501605
| 59.296141
| 23.801165
| 0
| 0
| 0
| 138.2
| 46.863736
| 29.391204
| 0
| 55.138156
| 6.420822
| 11.993926
| 0
| 12.15204
| 12.999757
| 13.847474
| 9.84339
| 4.981027
| 0
| 47.650522
| 31.747759
| -2.039933
| -2.511561
| 0
| 5.521434
| 5.400753
| 0
| 0.692308
| 34
| 3
| 8
| 4
| 0
| 4
| 0
| 0
| 0
| 7
| 3
| 8
| 6
| 3
| 0
| 3
| 4
| 2.2193
| 120.3384
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 4
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)C=C4)C)O)C)(C(=O)COC(=O)CCC(=O)O)O
|
1,874
| 13.176619
| 13.176619
| 0.062712
| -0.61564
| 0.745566
| 320.473
| 288.217
| 320.235145
| 130
| 0
| 0.142106
| -0.392684
| 0.392684
| 0.142106
| 1.217391
| 1.869565
| 2.478261
| 16.52799
| 9.430929
| 2.663837
| -2.650337
| 2.642712
| -2.687443
| 5.851785
| -0.262884
| 2.335792
| 2.084501
| 539.004876
| 17.259149
| 15.315752
| 15.315752
| 10.474545
| 9.020219
| 9.020219
| 9.604715
| 9.604715
| 7.103622
| 7.103622
| 6.700685
| 6.700685
| -0.67
| 74,004.90598
| 17.162724
| 4.920045
| 2.342452
| 140.035356
| 9.84339
| 5.783245
| 0
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 6.578936
| 33.268053
| 43.437005
| 12.841643
| 23.223974
| 14.637928
| 5.783245
| 0
| 0
| 22.665793
| 84.028862
| 0
| 12.654956
| 0
| 0
| 0
| 0
| 0
| 0
| 28.19584
| 9.5314
| 22.665793
| 66.722794
| 12.654956
| 0
| 0
| 0
| 46.53
| 17.306068
| 9.901065
| 0
| 22.665793
| 18.624888
| 19.262465
| 0
| 6.07602
| 13.847474
| 27.350147
| 4.736863
| 6.438823
| 0
| 13.176619
| 11.021361
| -1.340517
| 0.3164
| 0
| 5.497656
| 14.556325
| 0
| 0.85
| 23
| 1
| 3
| 2
| 1
| 3
| 0
| 0
| 0
| 3
| 1
| 3
| 1
| 2
| 1
| 3
| 3
| 3.8926
| 91.0588
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1(CCCC2(C1C(CC3(C2C(=O)CC(O3)(C)C=C)C)O)C)C
|
1,875
| 10.451777
| 10.451777
| 0.071926
| -0.705078
| 0.236994
| 336.56
| 296.24
| 336.302831
| 140
| 0
| 0.302851
| -0.48123
| 0.48123
| 0.302851
| 0.791667
| 1.25
| 1.75
| 16.365137
| 9.911177
| 2.072373
| -2.140223
| 2.203062
| -2.016327
| 5.660633
| -0.136603
| 2.515444
| 3.58852
| 352.981416
| 18.098166
| 16.357251
| 16.357251
| 11.477162
| 10.048905
| 10.048905
| 7.529174
| 7.529174
| 4.330596
| 4.330596
| 2.773697
| 2.773697
| -1.05
| 116,570.720602
| 22.95
| 15.476098
| 17.306163
| 149.979585
| 5.106527
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 96.441865
| 25.683286
| 11.835812
| 0
| 9.901065
| 5.969305
| 0
| 0
| 5.41499
| 104.241893
| 0
| 24.30408
| 0
| 0
| 0
| 0
| 0
| 0
| 11.075833
| 4.794537
| 5.41499
| 104.241893
| 24.30408
| 0
| 0
| 0
| 37.3
| 5.969305
| 4.794537
| 0
| 11.835812
| 0
| 12.841643
| 64.208216
| 0
| 0
| 45.075292
| 5.106527
| 0
| 0
| 10.451777
| 8.606433
| 0.071926
| -0.705078
| 0
| 24.319918
| 6.671691
| 0
| 0.772727
| 24
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 16
| 0
| 0
| 0
| 0
| 7.3008
| 105.3918
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 9
| 0
|
CCCCCCCCCCCC=CC(C)(C)C=CCCCC(=O)O
|
1,876
| 13.151703
| 13.151703
| 0.029461
| -0.442366
| 0.730906
| 370.445
| 344.237
| 370.178024
| 144
| 0
| 0.336001
| -0.488623
| 0.488623
| 0.336001
| 1.185185
| 1.925926
| 2.62963
| 16.512502
| 9.837653
| 2.404857
| -2.371592
| 2.494389
| -2.370257
| 6.127088
| 0.069022
| 2.580828
| 2.154712
| 998.155827
| 19.507707
| 16.601719
| 16.601719
| 12.731183
| 9.786398
| 9.786398
| 8.39425
| 8.39425
| 5.814861
| 5.814861
| 4.116516
| 4.116516
| -2.3
| 1,043,044.089525
| 18.081485
| 6.112023
| 2.750356
| 158.200604
| 13.890877
| 28.767492
| 11.366265
| 0
| 0
| 5.625586
| 4.794537
| 4.794537
| 0
| 0
| 20.268296
| 45.597128
| 11.629819
| 11.30413
| 18.685414
| 16.752489
| 0
| 0
| 5.917906
| 72.00699
| 0
| 33.176845
| 0
| 11.499024
| 15.099312
| 0
| 11.499024
| 0
| 17.488262
| 12.841643
| 5.917906
| 68.945221
| 15.278055
| 0
| 10.969244
| 0
| 65.74
| 5.625586
| 9.589074
| 0
| 23.406168
| 22.645495
| 42.196414
| 6.066367
| 0
| 13.847474
| 20.771212
| 13.890877
| 18.134401
| 0
| 25.404959
| 0.760813
| 1.760704
| 0.93071
| 1.531434
| 2.967634
| 9.926012
| 0
| 0.545455
| 27
| 0
| 5
| 0
| 2
| 2
| 1
| 1
| 2
| 5
| 0
| 5
| 2
| 0
| 0
| 0
| 4
| 4.4488
| 103.0915
| 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
| 1
| 0
| 0
| 0
| 1
| 0
| 6
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCCC1=CC(=O)OC2=C1C3=C(CCC(O3)(C)C)C4=C2C(=O)C(C(O4)C)C
|
1,877
| 11.513693
| 11.513693
| 0.025718
| -1.065877
| 0.428513
| 239.235
| 226.131
| 239.101839
| 92
| 0
| 0.301686
| -0.390638
| 0.390638
| 0.301686
| 1.529412
| 2.235294
| 2.882353
| 16.327991
| 10.073319
| 2.243187
| -2.207274
| 2.042679
| -2.504707
| 5.120184
| 0.016008
| 2.269984
| 2.514238
| 593.629381
| 12.576986
| 9.160824
| 9.160824
| 7.986071
| 5.130316
| 5.130316
| 3.892741
| 3.892741
| 2.51521
| 2.51521
| 1.600201
| 1.600201
| -1.8
| 6,417.244855
| 11.678586
| 4.224793
| 2.171195
| 95.570104
| 20.930701
| 6.103966
| 10.844937
| 5.948339
| 0
| 5.559267
| 14.779347
| 0
| 4.983979
| 0
| 0
| 6.923737
| 0
| 18.690564
| 10.213055
| 5.948339
| 0
| 9.967957
| 9.984809
| 25.173511
| 12.278424
| 21.198741
| 0
| 0
| 22.137872
| 5.948339
| 0
| 0
| 44.975542
| 0
| 0
| 6.923737
| 14.779347
| 0
| 0
| 0
| 136.95
| 23.80904
| 15.007592
| 0
| 23.338033
| 0
| 0
| 6.923737
| 0
| 0
| 19.952767
| 5.733667
| 0
| 0
| 25.728192
| 18.959654
| 5.033426
| -0.025718
| -0.644422
| -2.009097
| 1.62463
| 0
| 0.555556
| 17
| 5
| 8
| 0
| 1
| 1
| 0
| 1
| 1
| 7
| 4
| 8
| 2
| 0
| 0
| 0
| 2
| -3.2848
| 57.9247
| 0
| 2
| 2
| 1
| 0
| 2
| 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(C1CN=C2C(=N1)C(=O)N=C(N2)N)O)O
|
1,878
| 11.983633
| 11.983633
| 0.008006
| -0.423721
| 0.654908
| 254.241
| 244.161
| 254.057909
| 94
| 0
| 0.201469
| -0.50416
| 0.50416
| 0.201469
| 0.947368
| 1.684211
| 2.421053
| 16.360505
| 10.113384
| 2.123466
| -2.049462
| 2.336196
| -1.9977
| 5.855943
| 0.399937
| 2.438714
| 2.358899
| 803.483677
| 13.405413
| 9.829726
| 9.829726
| 9.164704
| 5.708304
| 5.708304
| 4.150906
| 4.150906
| 2.908164
| 2.908164
| 1.939029
| 1.939029
| -2.75
| 29,635.257257
| 11.346641
| 4.170293
| 1.829948
| 107.724968
| 14.630206
| 5.760247
| 16.761322
| 5.749512
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 30.331835
| 12.132734
| 11.629819
| 5.386224
| 14.630206
| 10.969244
| 0
| 0
| 0
| 0
| 0
| 58.754264
| 0
| 22.822723
| 5.42879
| 0
| 11.499024
| 0
| 10.213055
| 0
| 0
| 0
| 57.742625
| 0
| 22.292943
| 0
| 70.67
| 5.749512
| 15.007592
| 0
| 22.147547
| 5.760247
| 5.563451
| 18.199101
| 12.132734
| 18.199101
| 0
| 4.417151
| 5.530278
| 0
| 11.983633
| 19.460454
| 0.449999
| -0.396071
| 13.138374
| 0
| 0
| 0
| 0
| 19
| 2
| 4
| 0
| 0
| 0
| 2
| 1
| 3
| 4
| 2
| 4
| 1
| 0
| 0
| 0
| 3
| 2.8712
| 71.2496
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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)C2=CC(=O)C3=C(O2)C(=C(C=C3)O)O
|
1,879
| 6.033133
| 6.033133
| 0.216459
| 0.216459
| 0.764936
| 269.352
| 250.2
| 269.164046
| 104
| 0
| 0.22205
| -0.382996
| 0.382996
| 0.22205
| 1.1
| 1.85
| 2.55
| 15.038654
| 10.108332
| 2.134309
| -2.162163
| 2.314652
| -2.051085
| 6.100072
| 0.485694
| 2.832651
| 2.338514
| 770.620622
| 14.275656
| 11.797306
| 11.797306
| 9.651397
| 6.975184
| 6.975184
| 5.052863
| 5.052863
| 3.942513
| 3.942513
| 2.916596
| 2.916596
| -2.3
| 52,721.306523
| 12.719609
| 4.666625
| 1.776526
| 117.157652
| 16.034435
| 5.817863
| 0
| 5.948339
| 0
| 0
| 0
| 4.983979
| 4.983979
| 0
| 13.847474
| 31.040744
| 23.141609
| 10.902925
| 0
| 33.572052
| 0
| 14.535057
| 0
| 32.730958
| 11.467335
| 24.395945
| 0
| 0
| 11.467335
| 11.766202
| 0
| 0
| 14.535057
| 0
| 0
| 32.730958
| 24.395945
| 0
| 21.80585
| 0
| 82.75
| 0
| 0
| 0
| 5.948339
| 11.859704
| 29.130792
| 5.516701
| 0
| 6.066367
| 46.712109
| 11.467335
| 2.31009
| 0
| 8.339956
| 1.979913
| 13.659556
| 0.661271
| 6.638419
| 4.329013
| 4.415115
| 0
| 0.333333
| 20
| 4
| 5
| 0
| 0
| 0
| 1
| 2
| 3
| 5
| 2
| 5
| 3
| 0
| 0
| 0
| 3
| 3.11
| 83.4778
| 0
| 0
| 0
| 2
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC(CC)N1C=CC2=C1C=CC3=C2C(=NC(=N3)N)N
|
1,880
| 11.903772
| 11.903772
| 0.346559
| -0.380904
| 0.677995
| 242.666
| 231.578
| 242.057053
| 86
| 0
| 0.331703
| -0.323522
| 0.331703
| 0.323522
| 1.3125
| 2
| 2.625
| 35.495663
| 10.467942
| 2.128067
| -2.042347
| 2.045824
| -2.371672
| 6.173703
| 0.700023
| 2.678726
| 2.947769
| 651.798342
| 11.869879
| 8.974879
| 9.730808
| 7.574586
| 4.744203
| 5.278726
| 3.50492
| 3.882885
| 2.542618
| 2.711649
| 1.657558
| 1.839664
| -1.56
| 5,352.093831
| 10.941356
| 3.785514
| 1.372607
| 95.697165
| 4.5671
| 0
| 11.163878
| 0
| 5.559267
| 5.689743
| 13.928736
| 9.778516
| 0
| 11.60094
| 0
| 0
| 26.520104
| 6.32732
| 0
| 22.764818
| 0
| 18.685277
| 14.095344
| 6.544756
| 5.880003
| 27.165405
| 0
| 0
| 11.24901
| 0
| 0
| 11.60094
| 24.565281
| 20.6401
| 0
| 0
| 15.916394
| 0
| 11.163878
| 0
| 61.82
| 0
| 9.589074
| 0
| 11.24901
| 23.588638
| 4.5671
| 17.942092
| 11.614772
| 0
| 4.983979
| 11.60094
| 4.069758
| 5.630558
| 27.578376
| 0
| 0.067414
| 0.386364
| 0
| 1.521713
| 0.491567
| 3.032029
| 0.444444
| 16
| 0
| 6
| 0
| 0
| 0
| 0
| 2
| 2
| 6
| 0
| 7
| 2
| 0
| 0
| 0
| 2
| -0.3275
| 60.935
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 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
| 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
|
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCl
|
1,881
| 11.346296
| 11.346296
| 0.111528
| -1.048102
| 0.579508
| 214.246
| 204.166
| 214.041213
| 76
| 0
| 0.352114
| -0.476561
| 0.476561
| 0.352114
| 1.714286
| 2.357143
| 2.928571
| 32.166636
| 10.046208
| 2.505599
| -2.47212
| 2.384376
| -2.679347
| 7.998286
| -0.14748
| 2.152639
| 2.366774
| 352.495555
| 10.455665
| 7.55833
| 8.374826
| 6.536581
| 4.17054
| 5.219295
| 3.36968
| 4.474673
| 2.402607
| 3.847844
| 1.672036
| 2.911637
| -1.01
| 1,328.178466
| 9.5414
| 2.994774
| 1.071767
| 84.932693
| 10.840195
| 17.112753
| 0
| 5.90718
| 0
| 5.969305
| 9.694447
| 4.794537
| 0
| 11.761885
| 0
| 12.496842
| 5.752854
| 0
| 14.695602
| 23.63837
| 0
| 4.89991
| 5.733667
| 18.339451
| 5.752854
| 11.270144
| 0
| 0
| 5.733667
| 0
| 0
| 11.761885
| 39.051489
| 9.589074
| 0
| 6.923737
| 11.270144
| 0
| 0
| 0
| 83.63
| 12.011146
| 9.589074
| 0
| 16.978092
| 5.752854
| 5.573105
| 16.661795
| 6.923737
| 0
| 0
| 10.840195
| 0
| 1.512963
| 23.539512
| 8.74989
| 6.389701
| -0.711991
| -0.539398
| 0
| 1.725989
| 0
| 0.5
| 14
| 3
| 5
| 0
| 2
| 2
| 0
| 0
| 0
| 4
| 2
| 6
| 1
| 0
| 1
| 1
| 2
| -0.4126
| 51.4032
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=C(N2C(C(C2=O)N)SC1)C(=O)O
|
1,882
| 11.488864
| 11.488864
| 0.143735
| -1.172245
| 0.775567
| 223.615
| 217.567
| 223.003621
| 76
| 0
| 0.351953
| -0.476565
| 0.476565
| 0.351953
| 1.333333
| 2.066667
| 2.733333
| 35.495691
| 10.167478
| 2.070003
| -1.998857
| 2.145566
| -2.087504
| 6.307822
| 0.069058
| 2.161131
| 2.853584
| 603.129257
| 10.999636
| 7.451076
| 8.207005
| 7.075387
| 4.136221
| 4.514186
| 3.042322
| 3.478758
| 2.022252
| 2.257349
| 1.339974
| 1.512077
| -1.81
| 2,530.683957
| 9.733912
| 3.399398
| 1.712118
| 89.118202
| 10.090506
| 5.693928
| 5.42879
| 0
| 0
| 5.969305
| 4.794537
| 4.794537
| 0
| 0
| 11.60094
| 18.199101
| 16.475225
| 5.516701
| 9.901065
| 28.47317
| 0
| 4.983979
| 0
| 0
| 0
| 45.205357
| 0
| 0
| 5.42879
| 0
| 0
| 11.60094
| 16.059811
| 0
| 0
| 10.488465
| 29.060005
| 5.022633
| 10.902925
| 0
| 70.16
| 5.969305
| 9.589074
| 0
| 11.122718
| 15.925558
| 6.066367
| 6.066367
| 12.132734
| 0
| 4.983979
| 16.707467
| 0
| 5.733466
| 24.791438
| 9.600729
| -0.055571
| -1.172245
| 5.713294
| 0
| 0
| 0
| 0
| 15
| 2
| 4
| 0
| 0
| 0
| 1
| 1
| 2
| 2
| 2
| 5
| 1
| 0
| 0
| 0
| 2
| 1.8797
| 56.538
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C1=CC2=C(C=C1Cl)NC(=CC2=O)C(=O)O
|
1,883
| 13.04718
| 13.04718
| 0.026615
| -0.812478
| 0.524679
| 440.536
| 408.28
| 440.219889
| 172
| 0
| 0.338527
| -0.472189
| 0.472189
| 0.338527
| 1.0625
| 1.8125
| 2.5
| 16.671872
| 9.355396
| 2.874098
| -2.67974
| 2.789905
| -2.718501
| 5.95465
| -0.245854
| 3.303808
| 1.521294
| 1,040.726695
| 22.896977
| 19.383278
| 19.383278
| 14.943013
| 11.765246
| 11.765246
| 11.987954
| 11.987954
| 10.566246
| 10.566246
| 8.855124
| 8.855124
| -1.92
| 19,693,576.083343
| 20.670333
| 5.762424
| 1.976119
| 187.880069
| 18.997404
| 11.705017
| 11.887211
| 0
| 0
| 5.969305
| 4.794537
| 4.794537
| 0
| 0
| 40.694706
| 48.655655
| 21.808423
| 18.630292
| 28.586479
| 11.75255
| 0
| 0
| 33.495774
| 77.794101
| 0
| 36.308185
| 0
| 0
| 0
| 0
| 0
| 0
| 34.668061
| 19.0628
| 33.495774
| 65.548569
| 35.161884
| 0
| 0
| 0
| 89.27
| 40.157921
| 14.695602
| 0
| 29.003353
| 6.420822
| 18.405095
| 0
| 18.602346
| 19.913841
| 26.847232
| 13.890877
| 17.648347
| 0
| 25.811134
| 11.797764
| -1.946101
| -0.137761
| 1.847889
| 7.388112
| 10.507281
| 0
| 0.692308
| 32
| 1
| 6
| 3
| 2
| 5
| 0
| 1
| 1
| 6
| 1
| 6
| 1
| 2
| 2
| 4
| 6
| 3.9899
| 114.2318
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1(C2CC(C3(C(C2(C=CC1=O)C)CCC4(C35C(O5)C(=O)OC4C6=COC=C6)C)C)O)C
|
1,884
| 14.084635
| 14.084635
| 0.028843
| -0.912015
| 0.482548
| 438.52
| 408.28
| 438.204239
| 170
| 0
| 0.338542
| -0.472189
| 0.472189
| 0.338542
| 1
| 1.75
| 2.4375
| 16.671467
| 9.359348
| 2.877665
| -2.655874
| 2.782256
| -2.708212
| 5.983363
| -0.210049
| 3.303808
| 1.529815
| 1,083.800484
| 22.896977
| 19.266963
| 19.266963
| 14.943013
| 11.617801
| 11.617801
| 11.783413
| 11.783413
| 10.328145
| 10.328145
| 8.56066
| 8.56066
| -2.21
| 19,693,576.083343
| 20.400696
| 5.639464
| 1.924969
| 187.247357
| 13.890877
| 17.488262
| 11.887211
| 0
| 0
| 5.969305
| 9.589074
| 4.794537
| 0
| 0
| 33.770969
| 49.15857
| 22.814254
| 17.941316
| 28.274488
| 17.535795
| 0
| 0
| 33.495774
| 71.690134
| 0
| 36.308185
| 0
| 0
| 0
| 0
| 0
| 0
| 29.240812
| 23.857337
| 33.495774
| 65.548569
| 35.161884
| 0
| 0
| 0
| 86.11
| 40.02326
| 14.383612
| 0
| 28.817292
| 6.420822
| 18.405095
| 0
| 18.602346
| 32.913599
| 13.847474
| 13.890877
| 17.540293
| 0
| 39.836435
| 0
| -2.45225
| -0.312374
| 1.825462
| 7.569135
| 10.2433
| 0
| 0.653846
| 32
| 0
| 6
| 3
| 2
| 5
| 0
| 1
| 1
| 6
| 0
| 6
| 1
| 2
| 2
| 4
| 6
| 4.1981
| 113.232
| 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
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
|
CC1(C2CC(=O)C3(C(C2(C=CC1=O)C)CCC4(C35C(O5)C(=O)OC4C6=COC=C6)C)C)C
|
1,885
| 13.211063
| 13.211063
| 0.116871
| -1.086944
| 0.722716
| 336.472
| 304.216
| 336.23006
| 136
| 0
| 0.142211
| -0.38998
| 0.38998
| 0.142211
| 1.166667
| 1.791667
| 2.375
| 16.541801
| 9.424212
| 2.699079
| -2.66377
| 2.642926
| -2.7462
| 5.853939
| -0.30404
| 2.423739
| 2.1493
| 569.986157
| 18.129392
| 15.633209
| 15.633209
| 10.912102
| 9.138625
| 9.138625
| 9.639851
| 9.639851
| 7.305988
| 7.305988
| 6.558663
| 6.558663
| -0.71
| 121,771.08268
| 18.092224
| 5.150508
| 2.188112
| 144.82959
| 14.949918
| 17.488262
| 0
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 6.578936
| 33.268053
| 43.437005
| 6.420822
| 17.622923
| 19.744455
| 5.783245
| 0
| 0
| 22.665793
| 83.712007
| 0
| 12.654956
| 0
| 0
| 0
| 0
| 0
| 0
| 39.406334
| 9.5314
| 22.665793
| 60.301972
| 12.654956
| 0
| 0
| 0
| 66.76
| 29.32794
| 15.007592
| 0
| 28.951954
| 0
| 19.262465
| 0
| 12.999757
| 6.923737
| 27.350147
| 4.736863
| 6.301092
| 0
| 13.211063
| 22.041598
| -2.365378
| -0.392813
| 0
| 2.853967
| 13.850471
| 0
| 0.85
| 24
| 2
| 4
| 2
| 1
| 3
| 0
| 0
| 0
| 4
| 2
| 4
| 1
| 2
| 1
| 3
| 3
| 2.8634
| 92.4486
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1(CCCC2(C1C(C(C3(C2C(=O)CC(O3)(C)C=C)C)O)O)C)C
|
1,886
| 13.282823
| 13.282823
| 0.008079
| -1.857616
| 0.6283
| 352.471
| 320.215
| 352.224974
| 142
| 0
| 0.170705
| -0.389976
| 0.389976
| 0.170705
| 1.16
| 1.76
| 2.32
| 16.558503
| 9.404188
| 2.778198
| -2.696591
| 2.659738
| -2.840075
| 5.918081
| -0.356277
| 2.489261
| 2.240365
| 615.207771
| 19.052042
| 16.003072
| 16.003072
| 11.290093
| 9.246206
| 9.246206
| 9.708967
| 9.708967
| 7.611975
| 7.611975
| 6.42944
| 6.42944
| -0.75
| 185,992.615492
| 19.023878
| 5.155602
| 2.068098
| 149.623823
| 20.056445
| 11.705017
| 11.384296
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 6.578936
| 33.268053
| 32.104108
| 17.753718
| 11.705017
| 24.850982
| 5.783245
| 0
| 0
| 16.747887
| 89.313058
| 0
| 12.654956
| 0
| 0
| 0
| 0
| 0
| 0
| 50.113912
| 9.5314
| 16.747887
| 60.301972
| 12.654956
| 0
| 0
| 0
| 86.99
| 40.343982
| 20.114119
| 0
| 17.619057
| 6.420822
| 12.841643
| 6.07602
| 13.847474
| 20.771212
| 6.578936
| 4.736863
| 6.154101
| 0
| 13.282823
| 33.891595
| -5.606466
| -0.734016
| 0
| 1.441884
| 12.986747
| 0
| 0.85
| 25
| 3
| 5
| 2
| 1
| 3
| 0
| 0
| 0
| 5
| 3
| 5
| 1
| 2
| 1
| 3
| 3
| 1.9783
| 93.9084
| 0
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1(CCCC2(C1C(C(C3(C2(C(=O)CC(O3)(C)C=C)O)C)O)O)C)C
|
1,887
| 12.036465
| 12.036465
| 0.014514
| -0.386667
| 0.82291
| 256.257
| 244.161
| 256.073559
| 96
| 0
| 0.170156
| -0.507967
| 0.507967
| 0.170156
| 1
| 1.684211
| 2.421053
| 16.492601
| 9.960005
| 2.272746
| -2.251401
| 2.36421
| -2.196674
| 5.997171
| 0.084945
| 2.38497
| 1.957946
| 631.093876
| 13.405413
| 10.036833
| 10.036833
| 9.13103
| 5.951042
| 5.951042
| 4.505788
| 4.505788
| 3.170494
| 3.170494
| 2.187022
| 2.187022
| -2.49
| 26,931.080768
| 11.591986
| 4.314847
| 2.123728
| 109.441027
| 14.949918
| 23.352502
| 5.783245
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 12.132734
| 29.82892
| 6.066367
| 11.984273
| 19.744455
| 5.783245
| 0
| 0
| 0
| 12.524788
| 0
| 53.591472
| 0
| 17.248535
| 4.736863
| 0
| 17.248535
| 0
| 15.9963
| 0
| 0
| 28.446228
| 42.464569
| 0
| 0
| 0
| 66.76
| 0
| 15.007592
| 0
| 29.807057
| 11.312963
| 5.563451
| 12.132734
| 30.331835
| 0
| 0
| 4.736863
| 5.746618
| 0
| 12.036465
| 18.703737
| 1.312936
| 0.620821
| 11.046892
| -0.134136
| 0
| 0
| 0.133333
| 19
| 2
| 4
| 0
| 1
| 1
| 2
| 0
| 2
| 4
| 2
| 4
| 1
| 0
| 0
| 0
| 3
| 2.8043
| 68.5301
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O
|
1,888
| 12.018911
| 12.018911
| 0.046392
| -0.27037
| 0.832683
| 240.258
| 228.162
| 240.078644
| 90
| 0
| 0.170156
| -0.507822
| 0.507822
| 0.170156
| 1.111111
| 1.888889
| 2.666667
| 16.492562
| 9.96129
| 2.270686
| -2.250597
| 2.359836
| -2.196496
| 5.997101
| 0.084945
| 2.388256
| 1.98363
| 589.942639
| 12.535169
| 9.666969
| 9.666969
| 8.737183
| 5.816752
| 5.816752
| 4.32494
| 4.32494
| 3.076978
| 3.076978
| 2.16574
| 2.16574
| -2.29
| 19,077.392462
| 10.838381
| 4.182957
| 1.838312
| 104.646794
| 9.84339
| 17.60299
| 5.783245
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 30.331835
| 17.696186
| 6.066367
| 11.984273
| 14.637928
| 5.783245
| 0
| 0
| 0
| 12.524788
| 0
| 59.65784
| 0
| 11.499024
| 4.736863
| 0
| 11.499024
| 0
| 10.889772
| 0
| 0
| 28.446228
| 48.530937
| 0
| 0
| 0
| 46.53
| 0
| 9.901065
| 0
| 17.636723
| 17.733785
| 5.563451
| 12.132734
| 6.066367
| 30.331835
| 0
| 4.736863
| 5.78838
| 0
| 12.018911
| 9.440018
| 1.513726
| 0.611544
| 14.22935
| 0.064737
| 0
| 0
| 0.133333
| 18
| 1
| 3
| 0
| 1
| 1
| 2
| 0
| 2
| 3
| 1
| 3
| 1
| 0
| 0
| 0
| 3
| 3.0987
| 66.8653
| 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
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=CC=C3
|
1,889
| 10.853097
| 10.853097
| 0.127917
| -0.186944
| 0.637363
| 162.144
| 156.096
| 162.031694
| 60
| 0
| 0.281685
| -0.480699
| 0.480699
| 0.281685
| 1.166667
| 1.916667
| 2.75
| 16.471645
| 10.136329
| 2.036034
| -2.010373
| 2.230307
| -1.96199
| 5.578477
| 0.328236
| 2.030422
| 2.809757
| 430.31829
| 8.552042
| 6.150462
| 6.150462
| 5.75402
| 3.484697
| 3.484697
| 2.473265
| 2.473265
| 1.605024
| 1.605024
| 1.048521
| 1.048521
| -1.77
| 682.221697
| 6.91066
| 2.373364
| 1.051198
| 68.228095
| 9.523678
| 5.760247
| 5.42879
| 0
| 5.946308
| 0
| 4.794537
| 0
| 0
| 0
| 0
| 18.199101
| 17.696186
| 0
| 9.523678
| 0
| 0
| 0
| 0
| 0
| 0
| 40.555163
| 0
| 17.270007
| 5.42879
| 0
| 5.946308
| 0
| 5.106527
| 0
| 0
| 0
| 39.543523
| 0
| 11.323699
| 0
| 50.44
| 0
| 4.794537
| 0
| 11.375098
| 5.760247
| 5.563451
| 18.199101
| 12.132734
| 0
| 0
| 9.523678
| 4.898009
| 0
| 10.853097
| 8.952428
| 0.670602
| 0.218148
| 7.574382
| 0
| 0
| 0
| 0
| 12
| 1
| 3
| 1
| 1
| 2
| 0
| 0
| 0
| 3
| 1
| 3
| 0
| 0
| 0
| 0
| 2
| 1.4502
| 43.2648
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 0
| 0
| 0
|
C1=CC(=O)C=C2C1=CC=C(O2)O
|
1,890
| 11.865223
| 11.865223
| 0.085858
| -0.410418
| 0.66753
| 224.22
| 212.124
| 224.09094
| 86
| 0
| 0.331703
| -0.394519
| 0.394519
| 0.331703
| 1.3125
| 2
| 2.625
| 16.251293
| 10.46319
| 2.128109
| -2.043382
| 2.038015
| -2.371996
| 5.693738
| 0.27738
| 2.678726
| 2.947769
| 649.043455
| 11.869879
| 9.044128
| 9.044128
| 7.574586
| 4.79317
| 4.79317
| 3.539545
| 3.539545
| 2.558102
| 2.558102
| 1.67424
| 1.67424
| -1.89
| 5,352.093831
| 10.621931
| 3.599905
| 1.284721
| 90.188133
| 9.673627
| 0
| 11.163878
| 0
| 5.559267
| 5.689743
| 13.928736
| 9.778516
| 0
| 0
| 0
| 0
| 20.6401
| 12.934202
| 5.106527
| 11.163878
| 0
| 18.685277
| 14.095344
| 6.544756
| 6.606882
| 27.165405
| 0
| 0
| 11.24901
| 0
| 0
| 0
| 30.398687
| 20.6401
| 0
| 0
| 15.916394
| 0
| 11.163878
| 0
| 82.05
| 11.24901
| 9.589074
| 0
| 13.151638
| 11.163878
| 4.5671
| 22.509191
| 7.047672
| 0
| 4.983979
| 5.106527
| 3.874605
| 0
| 27.464038
| 8.855627
| -0.142594
| 0
| 0
| 1.446157
| 0.195832
| 2.973001
| 0.444444
| 16
| 1
| 7
| 0
| 0
| 0
| 0
| 2
| 2
| 7
| 1
| 7
| 2
| 0
| 0
| 0
| 2
| -1.574
| 57.3008
| 0
| 1
| 1
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCO
|
1,891
| 10.470648
| 10.470648
| 0.060185
| -0.430046
| 0.510667
| 163.136
| 158.096
| 163.038176
| 60
| 0
| 0.294354
| -0.271142
| 0.294354
| 0.271142
| 1.5
| 2.333333
| 3.083333
| 16.628372
| 10.218019
| 2.107488
| -1.901491
| 2.212793
| -1.877879
| 5.858137
| -0.382763
| 2.494897
| 2.818907
| 434.899038
| 8.552042
| 6.020325
| 6.020325
| 5.787694
| 3.353253
| 3.353253
| 2.368478
| 2.368478
| 1.651378
| 1.651378
| 1.105396
| 1.105396
| -1.91
| 938.081136
| 6.778847
| 2.297994
| 0.833392
| 67.163305
| 0
| 5.516701
| 0
| 0
| 5.687386
| 0
| 15.213
| 0
| 5.098682
| 0
| 12.132734
| 0
| 11.452591
| 11.120155
| 4.923311
| 16.590311
| 0
| 10.197364
| 0
| 0
| 0
| 34.510263
| 0
| 0
| 0
| 5.687386
| 0
| 0
| 15.120675
| 0
| 10.114318
| 0
| 24.395945
| 0
| 10.902925
| 0
| 71.82
| 4.923311
| 10.114318
| 0
| 5.687386
| 5.516701
| 5.386224
| 6.066367
| 18.329578
| 0
| 10.197364
| 0
| 0
| 0
| 10.040602
| 17.517269
| 0.534722
| 0
| 4.849537
| 1.55787
| 0
| 0
| 0
| 12
| 1
| 5
| 0
| 0
| 0
| 1
| 1
| 2
| 3
| 1
| 5
| 1
| 0
| 0
| 0
| 2
| 1.4711
| 42.7481
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 1
| 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
| 1
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC2=C(C(=C1)[N+](=O)[O-])NN=C2
|
1,892
| 10.665394
| 10.665394
| 0.090278
| -0.514078
| 0.308397
| 205.177
| 198.121
| 205.059974
| 76
| 0
| 0.296841
| -0.368236
| 0.368236
| 0.296841
| 1.6
| 2.333333
| 2.933333
| 16.628388
| 10.217231
| 2.144715
| -1.921144
| 2.22511
| -2.202196
| 5.895673
| -0.382767
| 2.595094
| 2.748515
| 559.157413
| 10.999636
| 7.544889
| 7.544889
| 7.092224
| 4.065535
| 4.065535
| 2.930992
| 2.930992
| 1.958556
| 1.958556
| 1.3009
| 1.3009
| -2.44
| 3,295.769441
| 9.128216
| 3.049576
| 1.390962
| 83.763461
| 5.733667
| 0
| 5.516701
| 5.959555
| 5.687386
| 0
| 15.523602
| 4.681803
| 5.098682
| 0
| 12.132734
| 0
| 17.649435
| 4.923311
| 4.923311
| 22.549866
| 5.409284
| 9.780485
| 5.733667
| 0
| 0
| 34.510263
| 0
| 0
| 5.733667
| 5.687386
| 0
| 0
| 20.66335
| 0
| 15.523602
| 0
| 24.395945
| 0
| 10.902925
| 0
| 110.83
| 4.923311
| 10.114318
| 0
| 17.163642
| 5.386224
| 4.681803
| 12.263211
| 12.132734
| 0
| 5.098682
| 11.142951
| 1.094907
| 0
| 10.151317
| 22.261105
| 5.361384
| -0.277317
| 4.598418
| 1.476852
| 0
| 0
| 0
| 15
| 3
| 7
| 0
| 0
| 0
| 1
| 1
| 2
| 5
| 2
| 7
| 1
| 0
| 0
| 0
| 2
| 0.68607
| 53.6995
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC2=CN(N=C2C(=C1)[N+](=O)[O-])C(=N)N
|
1,893
| 14.618029
| 14.618029
| 0.020863
| -2.702101
| 0.016912
| 1,572.973
| 1,438.909
| 1,571.922817
| 630
| 0
| 0.33485
| -0.479316
| 0.479316
| 0.33485
| 0.72973
| 1.324324
| 1.900901
| 16.565635
| 9.72431
| 2.468303
| -2.37977
| 2.356713
| -2.593008
| 5.947185
| -0.174551
| 0.808384
| 2.670926
| 3,276.504454
| 84.85962
| 68.468626
| 68.468626
| 51.514387
| 38.753863
| 38.753863
| 32.536758
| 32.536758
| 21.386884
| 21.386884
| 13.938916
| 13.938916
| -7.09
| 269,316,958,302,778,380,000,000,000,000
| 99.985892
| 47.5587
| 32.738348
| 655.224289
| 96.176146
| 17.991178
| 18.249774
| 17.721539
| 0
| 29.846526
| 28.767223
| 14.383612
| 0
| 0
| 136.073593
| 153.726344
| 47.501362
| 97.986861
| 123.376615
| 53.351311
| 0
| 15.950366
| 64.091135
| 298.837359
| 7.109798
| 95.707575
| 0
| 0
| 15.950366
| 0
| 0
| 0
| 225.320489
| 62.098286
| 64.091135
| 195.256307
| 95.707575
| 0
| 0
| 0
| 469.4
| 209.821396
| 104.429163
| 0
| 42.961408
| 42.747402
| 25.841401
| 79.032321
| 73.617958
| 38.151555
| 22.874103
| 18.947452
| 23.062568
| 0
| 120.137816
| 141.290037
| -1.613233
| -16.896222
| -5.046805
| 3.276372
| 28.780876
| 1.175258
| 0.698795
| 111
| 15
| 28
| 0
| 2
| 2
| 0
| 0
| 0
| 23
| 15
| 28
| 29
| 0
| 1
| 1
| 2
| 6.2938
| 415.7197
| 2
| 10
| 10
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 9
| 7
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 3
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 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
|
CC1CC2CC=CC=CCCC=CC=CC(=O)NC(C(=O)OC(C(C(CC=C(C(C(C=C(C(C(C(CC(C1)O2)O)C)O)C)C)O)C)OC(=O)CC(C(=O)O)O)C)C(C(C)O)NC(=O)C(C)C(CCC(C)C(C(=CC(C)C(C(CC(C)C)NC(=O)C=CC(C)(C)C(=O)C(C)C(C(C)(C)C(=O)OC)O)O)C)O)O)C(C(=O)O)O
|
1,894
| 12.051276
| 12.051276
| 0.049644
| -5.314169
| 0.2131
| 459.245
| 440.093
| 459.05563
| 164
| 0
| 0.480704
| -0.38742
| 0.480704
| 0.38742
| 1.310345
| 1.965517
| 2.586207
| 31.27025
| 10.122143
| 2.48952
| -2.275622
| 2.572922
| -2.452254
| 7.602407
| -0.02168
| 3.014057
| 1.753988
| 936.267972
| 21.72325
| 14.722591
| 16.511445
| 13.288313
| 7.922691
| 10.948433
| 6.316398
| 9.14606
| 4.184655
| 6.336371
| 3.051682
| 4.650847
| -1.58
| 1,574,681.841816
| 22.113004
| 7.592081
| 4.616374
| 161.845738
| 50.147618
| 29.817148
| 6.227901
| 5.948339
| 5.559267
| 15.645394
| 9.318284
| 9.130097
| 9.29461
| 0
| 0
| 0
| 7.047672
| 13.275573
| 47.594628
| 33.098983
| 0
| 9.967957
| 0
| 24.5398
| 35.856732
| 10.353804
| 0
| 0
| 21.092754
| 17.453588
| 0
| 15.645394
| 79.724292
| 22.701338
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 241.23
| 52.351343
| 29.0311
| 0
| 24.12228
| 0
| 0
| 9.799819
| 7.047672
| 0
| 18.802336
| 20.257354
| 35.767154
| 0
| 47.674052
| 20.508437
| 5.083764
| -0.001617
| 0
| -5.728168
| -0.789597
| -8.902915
| 0.636364
| 29
| 8
| 16
| 0
| 2
| 2
| 0
| 1
| 1
| 12
| 7
| 18
| 6
| 0
| 1
| 1
| 3
| -2.7612
| 94.6001
| 0
| 2
| 2
| 1
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1CN(C2=C1C(=O)N=C(N2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O
|
1,895
| 10.33142
| 10.33142
| 0.178978
| -0.777145
| 0.252797
| 336.472
| 304.216
| 336.23006
| 136
| 0
| 0.302851
| -0.48123
| 0.48123
| 0.302851
| 0.916667
| 1.583333
| 2.208333
| 16.365246
| 10.111659
| 1.967039
| -2.024659
| 2.041185
| -2.003231
| 5.660611
| -0.136606
| 2.536233
| 3.796151
| 421.354786
| 18.045759
| 14.680246
| 14.680246
| 11.557749
| 8.804449
| 8.804449
| 5.778252
| 5.778252
| 3.408972
| 3.408972
| 2.016025
| 2.016025
| -1.65
| 129,923.630094
| 22.35
| 16.216344
| 16.715932
| 145.458962
| 15.319582
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 74.794363
| 25.683286
| 6.420822
| 12.207933
| 20.114119
| 5.969305
| 0
| 0
| 0
| 70.498243
| 0
| 48.608161
| 0
| 0
| 0
| 0
| 0
| 0
| 33.49682
| 4.794537
| 0
| 58.29031
| 48.608161
| 0
| 0
| 0
| 77.76
| 12.073272
| 15.007592
| 0
| 12.524788
| 19.262465
| 25.683286
| 0
| 18.22806
| 30.380101
| 6.923737
| 5.106527
| 0
| 0
| 10.33142
| 27.923137
| 0
| -0.777145
| 0
| 19.71606
| 2.139863
| 0
| 0.55
| 24
| 3
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 4
| 14
| 0
| 0
| 0
| 0
| 4.1583
| 98.8194
| 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
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
CCCCCC(C=CC=CC=CC(CC=CCCCC(=O)O)O)O
|
1,896
| 10.327906
| 10.327906
| 0.199049
| -0.760223
| 0.263028
| 320.473
| 288.217
| 320.235145
| 130
| 0
| 0.302851
| -0.48123
| 0.48123
| 0.302851
| 0.956522
| 1.695652
| 2.434783
| 16.365189
| 10.150649
| 1.949292
| -1.988114
| 2.017314
| -1.983541
| 5.660604
| -0.136605
| 2.519359
| 3.628115
| 391.690967
| 17.175516
| 14.362789
| 14.362789
| 11.163902
| 8.69608
| 8.69608
| 5.576363
| 5.576363
| 3.299305
| 3.299305
| 1.957583
| 1.957583
| -1.61
| 89,253.329908
| 21.39
| 16.755264
| 18.341087
| 140.664729
| 10.213055
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 68.373541
| 38.52493
| 6.420822
| 6.103966
| 15.007592
| 5.969305
| 0
| 0
| 0
| 70.815098
| 0
| 48.608161
| 0
| 0
| 0
| 0
| 0
| 0
| 22.286326
| 4.794537
| 0
| 64.711132
| 48.608161
| 0
| 0
| 0
| 57.53
| 12.073272
| 9.901065
| 0
| 6.420822
| 12.841643
| 19.262465
| 19.262465
| 6.07602
| 24.30408
| 25.151798
| 5.106527
| 0
| 0
| 10.327906
| 18.234318
| 0
| -0.760223
| 0
| 23.487209
| 2.210789
| 0
| 0.55
| 23
| 2
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 3
| 14
| 0
| 0
| 0
| 0
| 5.1875
| 97.4296
| 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
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
|
CCCCCC=CCC=CC=CC(CC=CCCCC(=O)O)O
|
1,897
| 10.324473
| 10.324473
| 0.29154
| -0.695069
| 0.37843
| 304.474
| 272.218
| 304.24023
| 124
| 0
| 0.30284
| -0.48123
| 0.48123
| 0.30284
| 0.727273
| 1.227273
| 1.772727
| 16.365134
| 10.101581
| 1.948456
| -1.958038
| 2.060479
| -1.927776
| 5.660197
| -0.136653
| 2.498265
| 3.276166
| 375.9821
| 16.305272
| 14.254957
| 14.254957
| 10.770056
| 8.902605
| 8.902605
| 5.709603
| 5.709603
| 3.524526
| 3.524526
| 2.182857
| 2.182857
| -1.41
| 61,147.523799
| 20.59
| 17.641046
| 18.59
| 136.627358
| 5.106527
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 11.840869
| 63.710357
| 19.262465
| 19.262465
| 6.420822
| 9.901065
| 5.969305
| 0
| 0
| 0
| 96.81524
| 0
| 0
| 0
| 23.681737
| 0
| 0
| 0
| 0
| 11.075833
| 4.794537
| 23.681737
| 96.81524
| 0
| 0
| 0
| 0
| 37.3
| 5.969305
| 4.794537
| 0
| 0
| 12.841643
| 38.52493
| 38.52493
| 0
| 0
| 30.605474
| 5.106527
| 0
| 0
| 10.324473
| 8.50382
| 0
| 11.861855
| 0
| 14.73447
| 2.24205
| 0
| 0.75
| 22
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 12
| 0
| 0
| 0
| 0
| 5.5591
| 93.4998
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 9
| 0
|
CCCCCCCCC#CCC#CCCCCCCC(=O)O
|
1,898
| 10.163023
| 10.163023
| 0.367779
| -1.115364
| 0.553756
| 280.323
| 264.195
| 280.109944
| 106
| 0
| 0.110194
| -0.389965
| 0.389965
| 0.110194
| 0.809524
| 1.571429
| 2.428571
| 16.360198
| 9.830798
| 2.329683
| -2.307381
| 2.352429
| -2.378706
| 6.074511
| -0.068423
| 2.512858
| 2.033473
| 840.355892
| 14.560113
| 11.399601
| 11.399601
| 10.147867
| 7.134475
| 7.134475
| 5.765758
| 5.765758
| 4.470193
| 4.470193
| 3.309764
| 3.309764
| -1.94
| 99,217.681113
| 12.774602
| 4.530921
| 1.858776
| 121.631371
| 15.319582
| 12.207933
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 42.464569
| 38.738167
| 6.420822
| 6.103966
| 15.319582
| 21.544897
| 0
| 0
| 0
| 24.732721
| 0
| 59.65784
| 0
| 0
| 0
| 0
| 0
| 0
| 27.527515
| 6.420822
| 0
| 17.230869
| 48.530937
| 0
| 21.544897
| 0
| 60.69
| 18.311899
| 15.319582
| 0
| 0
| 6.420822
| 27.285576
| 5.386224
| 0
| 30.331835
| 18.199101
| 0
| 0
| 0
| 0
| 34.349254
| 1.624754
| 0
| 16.218441
| -2.69245
| 0
| 0
| 0.222222
| 21
| 3
| 3
| 1
| 0
| 1
| 3
| 0
| 3
| 3
| 3
| 3
| 0
| 0
| 0
| 0
| 4
| 2.3043
| 82.1314
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(C(C(C2=C1C=C3C(=C2)C=CC4=CC=CC=C43)O)O)O
|
1,899
| 10.363705
| 10.363705
| 0.254701
| -0.716128
| 0.2637
| 320.473
| 288.217
| 320.235145
| 130
| 0
| 0.302851
| -0.48123
| 0.48123
| 0.302851
| 0.913043
| 1.521739
| 2.217391
| 16.595618
| 10.12784
| 2.354137
| -1.910771
| 2.286005
| -1.92503
| 5.660604
| -0.136603
| 3.269953
| 1.927373
| 395.690967
| 16.752866
| 14.45358
| 14.45358
| 11.236382
| 9.059115
| 9.059115
| 6.116055
| 6.116055
| 3.932373
| 3.932373
| 2.444568
| 2.444568
| -1.35
| 195,893.076339
| 19.696189
| 13.122341
| 11.820719
| 140.667812
| 9.84339
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 56.221501
| 44.945751
| 6.420822
| 12.207933
| 14.637928
| 5.969305
| 0
| 0
| 0
| 83.339886
| 0
| 36.456121
| 0
| 0
| 0
| 0
| 0
| 0
| 23.283765
| 9.5314
| 0
| 71.131953
| 36.456121
| 0
| 0
| 0
| 49.83
| 5.969305
| 4.794537
| 0
| 6.420822
| 12.207933
| 32.104108
| 25.683286
| 0
| 0
| 43.379858
| 9.84339
| 5.619124
| 0
| 10.363705
| 8.533052
| 0
| -0.716128
| 0
| 23.802497
| 2.231083
| 0
| 0.65
| 23
| 1
| 3
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 1
| 3
| 14
| 0
| 1
| 1
| 1
| 5.4279
| 95.5608
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 3
| 0
|
CCCCCC=CCC=CCC1C(O1)CC=CCCCC(=O)O
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.