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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1,500
| 9.992215
| 9.992215
| 0.124982
| 0.124982
| 0.411955
| 283.311
| 268.191
| 283.118952
| 106
| 0
| 0.270253
| -0.507185
| 0.507185
| 0.270253
| 1.285714
| 2.095238
| 2.809524
| 16.465418
| 10.155172
| 2.12029
| -2.039453
| 2.315656
| -2.456322
| 5.960795
| -0.113726
| 2.898568
| 2.14642
| 838.805942
| 14.982763
| 11.421478
| 11.421478
| 10.079719
| 6.336611
| 6.336611
| 4.65576
| 4.65576
| 3.274054
| 3.274054
| 2.148539
| 2.148539
| -3.02
| 85,704.856808
| 12.985961
| 4.82423
| 2.268911
| 120.261875
| 14.827369
| 17.323428
| 0
| 0
| 5.83562
| 0
| 11.142951
| 4.983979
| 0
| 0
| 0
| 36.398202
| 0
| 29.270102
| 15.252674
| 16.869021
| 0
| 9.967957
| 5.733667
| 0
| 7.109798
| 41.961654
| 0
| 22.88688
| 15.879814
| 0
| 11.499024
| 0
| 28.019902
| 0
| 0
| 5.563451
| 36.398202
| 0
| 22.421257
| 0
| 109.75
| 0
| 5.106527
| 0
| 11.585132
| 17.137368
| 16.596853
| 0
| 31.375266
| 12.132734
| 9.967957
| 15.879814
| 5.166815
| 0
| 7.605814
| 15.58049
| 8.435222
| 1.564706
| 10.409915
| 0
| 0
| 1.570371
| 0.066667
| 21
| 6
| 6
| 0
| 0
| 0
| 2
| 1
| 3
| 3
| 4
| 6
| 3
| 0
| 0
| 0
| 3
| 0.4085
| 79.9683
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=CC(=C(C=C1)O)C2=NC3=C(N2)C=C(C=C3)C(=[NH2+])N
|
1,501
| 9.982215
| 9.982215
| 0.002521
| -0.002521
| 0.436061
| 282.303
| 268.191
| 282.111676
| 106
| 0
| 0.141877
| -0.507185
| 0.507185
| 0.141877
| 1.285714
| 2.095238
| 2.809524
| 16.465418
| 10.155172
| 2.113411
| -2.0396
| 2.315934
| -2.099227
| 5.97878
| 0.412387
| 2.898568
| 2.14642
| 838.805942
| 14.982763
| 11.344127
| 11.344127
| 10.079719
| 6.297936
| 6.297936
| 4.614093
| 4.614093
| 3.251725
| 3.251725
| 2.136511
| 2.136511
| -3.02
| 85,704.856808
| 12.985961
| 4.82423
| 2.268911
| 120.261875
| 20.561036
| 23.159048
| 0
| 0
| 0
| 0
| 5.409284
| 4.983979
| 0
| 0
| 0
| 36.398202
| 5.563451
| 23.70665
| 9.84339
| 16.869021
| 5.409284
| 9.967957
| 5.733667
| 0
| 7.109798
| 41.961654
| 0
| 22.88688
| 10.47053
| 0
| 11.499024
| 0
| 28.019902
| 0
| 5.409284
| 5.563451
| 36.398202
| 0
| 22.421257
| 0
| 108.01
| 0
| 5.106527
| 0
| 11.585132
| 22.700819
| 11.033401
| 0
| 43.508
| 0
| 9.967957
| 15.879814
| 5.15855
| 0
| 7.557628
| 17.437873
| 8.129597
| 1.271952
| 10.214305
| 0
| 0
| 1.563427
| 0.066667
| 21
| 5
| 6
| 0
| 0
| 0
| 2
| 1
| 3
| 4
| 4
| 6
| 3
| 0
| 0
| 0
| 3
| 2.22817
| 80.7626
| 0
| 0
| 0
| 1
| 0
| 2
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=CC(=C(C=C1)O)C2=NC3=C(N2)C=C(C=C3)C(=N)N
|
1,502
| 10.74953
| 10.74953
| 0.006456
| 0.006456
| 0.339033
| 328.375
| 312.247
| 328.132411
| 122
| 0
| 0.141761
| -0.506533
| 0.506533
| 0.141761
| 0.96
| 1.72
| 2.48
| 16.256199
| 10.010691
| 2.138335
| -2.078879
| 2.368633
| -2.099227
| 5.9801
| 0.478721
| 3.051552
| 1.848262
| 1,083.510478
| 17.388541
| 13.32263
| 13.32263
| 12.13103
| 7.85223
| 7.85223
| 5.798779
| 5.798779
| 4.168821
| 4.168821
| 2.889973
| 2.889973
| -3.6
| 883,314.581427
| 14.958721
| 5.794699
| 2.614205
| 143.840482
| 15.824173
| 17.409536
| 0
| 0
| 0
| 0
| 5.409284
| 4.983979
| 0
| 0
| 42.464569
| 29.82892
| 11.126903
| 16.596853
| 5.106527
| 16.869021
| 5.409284
| 9.967957
| 5.733667
| 0
| 0
| 72.293489
| 0
| 28.264271
| 5.733667
| 0
| 5.749512
| 0
| 20.910104
| 0
| 5.409284
| 5.563451
| 66.730038
| 0
| 33.54816
| 0
| 98.78
| 0
| 5.106527
| 0
| 11.585132
| 16.951307
| 22.160304
| 0
| 12.132734
| 54.597304
| 9.967957
| 11.142951
| 0
| 0
| 7.755486
| 18.291982
| 10.015468
| 0.761577
| 20.675487
| 0
| 0
| 0
| 0
| 25
| 5
| 5
| 0
| 0
| 0
| 3
| 1
| 4
| 3
| 4
| 5
| 3
| 0
| 0
| 0
| 4
| 3.88657
| 99.6466
| 0
| 0
| 0
| 1
| 0
| 2
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 3
| 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
| 1
| 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=C(C(=CC=C2)C3=NC4=C(N3)C=C(C=C4)C(=N)N)O
|
1,503
| 9.827805
| 9.827805
| 0.186742
| 0.186742
| 0.392591
| 253.285
| 240.181
| 253.108387
| 94
| 0
| 0.270253
| -0.50719
| 0.50719
| 0.270253
| 1.210526
| 2
| 2.736842
| 16.255458
| 10.165355
| 2.101966
| -1.983419
| 2.276393
| -2.456321
| 5.960484
| -0.113726
| 2.810696
| 2.168494
| 775.966942
| 13.405413
| 10.09058
| 10.09058
| 9.147867
| 5.813555
| 5.813555
| 4.289829
| 4.289829
| 2.974383
| 2.974383
| 1.990629
| 1.990629
| -2.82
| 34,312.974147
| 11.280655
| 4.131667
| 1.907585
| 108.783388
| 10.090506
| 11.573916
| 0
| 0
| 5.83562
| 0
| 11.142951
| 4.983979
| 0
| 0
| 12.132734
| 30.331835
| 0
| 22.160304
| 10.515811
| 16.869021
| 0
| 9.967957
| 5.733667
| 0
| 0
| 48.028021
| 0
| 17.137368
| 11.142951
| 0
| 5.749512
| 0
| 20.910104
| 0
| 0
| 5.563451
| 42.464569
| 0
| 22.421257
| 0
| 100.52
| 0
| 5.106527
| 0
| 11.585132
| 11.387856
| 16.596853
| 0
| 18.199101
| 24.265468
| 9.967957
| 11.142951
| 0
| 0
| 7.590202
| 15.394725
| 8.592234
| 1.063085
| 12.52642
| 0
| 0
| 0
| 0
| 19
| 6
| 5
| 0
| 0
| 0
| 2
| 1
| 3
| 2
| 4
| 5
| 2
| 0
| 0
| 0
| 3
| 0.3999
| 73.4163
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 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
| 1
| 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=NC3=C(N2)C=C(C=C3)C(=[NH2+])N)O
|
1,504
| 9.817805
| 9.817805
| 0.014452
| 0.014452
| 0.415408
| 252.277
| 240.181
| 252.101111
| 94
| 0
| 0.141738
| -0.50719
| 0.50719
| 0.141738
| 1.210526
| 2
| 2.736842
| 16.255458
| 10.165355
| 2.091895
| -1.984724
| 2.27688
| -2.099225
| 5.97854
| 0.476739
| 2.810696
| 2.168494
| 775.966942
| 13.405413
| 10.013229
| 10.013229
| 9.147867
| 5.77488
| 5.77488
| 4.248163
| 4.248163
| 2.952054
| 2.952054
| 1.978601
| 1.978601
| -2.82
| 34,312.974147
| 11.280655
| 4.131667
| 1.907585
| 108.783388
| 15.824173
| 17.409536
| 0
| 0
| 0
| 0
| 5.409284
| 4.983979
| 0
| 0
| 12.132734
| 30.331835
| 5.563451
| 16.596853
| 5.106527
| 16.869021
| 5.409284
| 9.967957
| 5.733667
| 0
| 0
| 48.028021
| 0
| 17.137368
| 5.733667
| 0
| 5.749512
| 0
| 20.910104
| 0
| 5.409284
| 5.563451
| 42.464569
| 0
| 22.421257
| 0
| 98.78
| 0
| 5.106527
| 0
| 11.585132
| 16.951307
| 11.033401
| 0
| 36.398202
| 6.066367
| 9.967957
| 11.142951
| 0
| 0
| 7.542016
| 17.2369
| 8.286609
| 0.780331
| 12.32081
| 0
| 0
| 0
| 0
| 19
| 5
| 5
| 0
| 0
| 0
| 2
| 1
| 3
| 3
| 4
| 5
| 2
| 0
| 0
| 0
| 3
| 2.21957
| 74.2106
| 0
| 0
| 0
| 1
| 0
| 2
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 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
| 1
| 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=NC3=C(N2)C=C(C=C3)C(=N)N)O
|
1,505
| 9.867805
| 9.867805
| 0.249242
| 0.249242
| 0.404899
| 252.297
| 238.185
| 252.113138
| 94
| 0
| 0.270196
| -0.507253
| 0.507253
| 0.270196
| 1.105263
| 1.894737
| 2.631579
| 16.255408
| 10.102056
| 2.087405
| -1.996709
| 2.302175
| -2.456221
| 5.976487
| -0.113724
| 2.810696
| 2.168494
| 773.911664
| 13.405413
| 10.220716
| 10.220716
| 9.147867
| 5.943691
| 5.943691
| 4.457533
| 4.457533
| 3.148299
| 3.148299
| 2.158698
| 2.158698
| -2.75
| 34,312.974147
| 11.346641
| 4.170293
| 1.929519
| 109.56374
| 10.090506
| 5.749512
| 0
| 0
| 5.83562
| 0
| 11.142951
| 0
| 0
| 0
| 12.132734
| 36.398202
| 16.466376
| 11.257379
| 10.515811
| 16.738545
| 0
| 4.983979
| 5.733667
| 0
| 0
| 54.094388
| 0
| 17.006891
| 11.142951
| 0
| 5.749512
| 0
| 15.926126
| 0
| 0
| 5.563451
| 48.530937
| 0
| 22.160304
| 0
| 87.63
| 0
| 5.106527
| 0
| 5.749512
| 5.83562
| 27.723756
| 0
| 12.132734
| 36.398202
| 4.983979
| 11.142951
| 0
| 0
| 3.267942
| 16.462663
| 8.997846
| 0.547583
| 14.890633
| 0
| 0
| 0
| 0
| 19
| 6
| 4
| 0
| 0
| 0
| 2
| 1
| 3
| 1
| 4
| 4
| 2
| 0
| 0
| 0
| 3
| 1.0049
| 75.6213
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 1
| 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=CC3=C(N2)C=CC(=C3)C(=[NH2+])N)O
|
1,506
| 9.857805
| 9.857805
| 0.048341
| 0.048341
| 0.416745
| 251.289
| 238.185
| 251.105862
| 94
| 0
| 0.124389
| -0.507253
| 0.507253
| 0.124389
| 1.105263
| 1.894737
| 2.631579
| 16.255408
| 10.102056
| 2.07605
| -1.996894
| 2.302674
| -2.098213
| 5.991678
| 0.476953
| 2.810696
| 2.168494
| 773.911664
| 13.405413
| 10.143366
| 10.143366
| 9.147867
| 5.905016
| 5.905016
| 4.415867
| 4.415867
| 3.12597
| 3.12597
| 2.14667
| 2.14667
| -2.75
| 34,312.974147
| 11.346641
| 4.170293
| 1.929519
| 109.56374
| 15.824173
| 11.585132
| 0
| 0
| 0
| 0
| 5.409284
| 0
| 0
| 0
| 12.132734
| 36.398202
| 22.029828
| 5.693928
| 5.106527
| 16.738545
| 5.409284
| 4.983979
| 5.733667
| 0
| 0
| 54.094388
| 0
| 17.006891
| 5.733667
| 0
| 5.749512
| 0
| 15.926126
| 0
| 5.409284
| 5.563451
| 48.530937
| 0
| 22.160304
| 0
| 85.89
| 0
| 5.106527
| 0
| 11.585132
| 5.563451
| 22.160304
| 0
| 18.199101
| 30.331835
| 4.983979
| 11.142951
| 0
| 0
| 3.247534
| 18.264838
| 8.711813
| 0.285237
| 14.657245
| 0
| 0
| 0
| 0
| 19
| 5
| 4
| 0
| 0
| 0
| 2
| 1
| 3
| 2
| 4
| 4
| 2
| 0
| 0
| 0
| 3
| 2.82457
| 76.4156
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 1
| 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=CC3=C(N2)C=CC(=C3)C(=N)N)O
|
1,507
| 11.711939
| 11.711939
| 0.188258
| -0.188258
| 0.360884
| 254.273
| 242.177
| 254.103636
| 94
| 0
| 0.270253
| -0.33776
| 0.33776
| 0.270253
| 1.315789
| 2.157895
| 2.894737
| 16.138151
| 10.165809
| 2.098708
| -1.927801
| 2.179617
| -2.456322
| 5.959448
| -0.113725
| 2.810696
| 2.196594
| 830.165901
| 13.405413
| 9.974264
| 9.974264
| 9.147867
| 5.710739
| 5.710739
| 4.185601
| 4.185601
| 2.888503
| 2.888503
| 1.924791
| 1.924791
| -2.89
| 34,312.974147
| 11.214698
| 4.093167
| 1.885767
| 107.370324
| 9.967957
| 5.824404
| 0
| 0
| 11.394887
| 0
| 15.937488
| 4.983979
| 0
| 0
| 0
| 30.331835
| 6.196844
| 22.160304
| 5.409284
| 16.869021
| 0
| 14.951936
| 5.733667
| 0
| 0
| 52.445934
| 0
| 11.387856
| 16.702218
| 0
| 0
| 0
| 20.787555
| 0
| 0
| 5.563451
| 41.323216
| 0
| 22.421257
| 0
| 113.15
| 0
| 4.794537
| 0
| 11.394887
| 11.387856
| 16.596853
| 0
| 30.462312
| 6.066367
| 14.951936
| 11.142951
| 0
| 0
| 21.794782
| 5.55192
| 8.115538
| 0.764075
| 8.860318
| 1.580033
| 0
| 0
| 0
| 19
| 6
| 6
| 0
| 0
| 0
| 1
| 2
| 3
| 2
| 4
| 6
| 2
| 0
| 0
| 0
| 3
| -0.6174
| 72.3722
| 0
| 0
| 0
| 0
| 0
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 2
| 0
| 0
| 0
| 2
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CNC(=O)C(=C1)C2=NC3=C(N2)C=C(C=C3)C(=[NH2+])N
|
1,508
| 11.701939
| 11.701939
| 0.004066
| -0.200604
| 0.4064
| 253.265
| 242.177
| 253.09636
| 94
| 0
| 0.258458
| -0.383681
| 0.383681
| 0.258458
| 1.315789
| 2.157895
| 2.894737
| 16.138151
| 10.165809
| 2.087788
| -1.957012
| 2.181644
| -2.09945
| 5.977746
| 1.20818
| 2.810696
| 2.196594
| 830.165901
| 13.405413
| 9.896914
| 9.896914
| 9.147867
| 5.672064
| 5.672064
| 4.143934
| 4.143934
| 2.866173
| 2.866173
| 1.912763
| 1.912763
| -2.89
| 34,312.974147
| 11.214698
| 4.093167
| 1.885767
| 107.370324
| 15.701625
| 11.660024
| 0
| 0
| 5.559267
| 0
| 10.203821
| 4.983979
| 0
| 0
| 0
| 30.331835
| 11.760295
| 16.596853
| 0
| 16.869021
| 5.409284
| 14.951936
| 5.733667
| 0
| 0
| 52.445934
| 0
| 11.387856
| 11.292934
| 0
| 0
| 0
| 20.787555
| 0
| 5.409284
| 5.563451
| 41.323216
| 0
| 22.421257
| 0
| 111.41
| 0
| 4.794537
| 0
| 11.394887
| 16.951307
| 11.033401
| 0
| 36.528679
| 0
| 14.951936
| 11.142951
| 0
| 0
| 21.726596
| 7.404095
| 7.797568
| 0.493667
| 8.672972
| 1.571769
| 0
| 0
| 0
| 19
| 5
| 6
| 0
| 0
| 0
| 1
| 2
| 3
| 3
| 4
| 6
| 2
| 0
| 0
| 0
| 3
| 1.20227
| 73.1665
| 0
| 0
| 0
| 1
| 0
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 3
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CNC(=O)C(=C1)C2=NC3=C(N2)C=C(C=C3)C(=N)N
|
1,509
| 11.409451
| 11.409451
| 0.410089
| -0.486766
| 0.763824
| 267.288
| 254.184
| 267.100777
| 100
| 0
| 0.250474
| -0.496743
| 0.496743
| 0.250474
| 1.25
| 2.05
| 2.8
| 16.465303
| 10.15668
| 2.117404
| -2.006886
| 2.248245
| -2.107367
| 6.041017
| 0.100147
| 2.90527
| 2.174189
| 792.667892
| 14.11252
| 10.882512
| 10.882512
| 9.685872
| 6.117769
| 6.117769
| 4.383357
| 4.383357
| 3.121335
| 3.121335
| 2.138067
| 2.138067
| -2.82
| 60,272.7353
| 12.225961
| 4.695048
| 1.988362
| 114.943813
| 15.454509
| 17.090617
| 0
| 0
| 5.90718
| 0
| 4.794537
| 4.983979
| 0
| 0
| 18.199101
| 24.265468
| 5.563451
| 18.18995
| 9.5314
| 16.940581
| 0
| 9.967957
| 5.733667
| 0
| 7.109798
| 48.028021
| 0
| 17.137368
| 10.47053
| 0
| 5.749512
| 0
| 22.984934
| 0
| 0
| 10.357989
| 42.464569
| 0
| 22.421257
| 0
| 81
| 5.90718
| 4.794537
| 0
| 0
| 16.904557
| 16.829664
| 0
| 19.242532
| 30.331835
| 9.967957
| 10.47053
| 5.196584
| 0
| 19.061082
| 0
| 8.014133
| 0.93516
| 12.845676
| 0
| 0
| 1.614031
| 0.066667
| 20
| 3
| 5
| 0
| 0
| 0
| 2
| 1
| 3
| 3
| 2
| 5
| 3
| 0
| 0
| 0
| 3
| 2.3374
| 76.5996
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=CC=CC(=C1)C2=NC3=C(C=CC=C3N2)C(=O)N
|
1,510
| 9.765305
| 9.765305
| 0.07563
| 0.07563
| 0.374201
| 254.273
| 242.177
| 254.103636
| 94
| 0
| 0.270253
| -0.50554
| 0.50554
| 0.270253
| 1.315789
| 2.157895
| 2.894737
| 16.256002
| 10.165827
| 2.114263
| -1.97126
| 2.254932
| -2.456321
| 5.959765
| -0.113726
| 2.810696
| 2.168494
| 777.554554
| 13.405413
| 9.960443
| 9.960443
| 9.147867
| 5.673352
| 5.673352
| 4.143815
| 4.143815
| 2.825931
| 2.825931
| 1.880604
| 1.880604
| -2.89
| 34,312.974147
| 11.214698
| 4.093167
| 1.885767
| 108.003036
| 10.090506
| 11.44344
| 5.824404
| 0
| 5.83562
| 0
| 11.142951
| 9.967957
| 0
| 0
| 0
| 30.331835
| 6.196844
| 16.596853
| 10.515811
| 16.869021
| 0
| 14.951936
| 5.733667
| 0
| 0
| 42.09213
| 0
| 17.267844
| 11.142951
| 0
| 5.749512
| 0
| 25.894083
| 0
| 0
| 5.563451
| 36.528679
| 0
| 22.551734
| 0
| 113.41
| 0
| 5.106527
| 0
| 11.585132
| 11.518332
| 16.596853
| 0
| 30.462312
| 6.066367
| 14.951936
| 11.142951
| 0
| 0
| 11.568176
| 15.319879
| 8.229481
| 0.825238
| 8.627347
| 1.596546
| 0
| 0
| 0
| 19
| 6
| 6
| 0
| 0
| 0
| 1
| 2
| 3
| 3
| 4
| 6
| 2
| 0
| 0
| 0
| 3
| -0.2051
| 71.2113
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 2
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=C(N=C1)C2=NC3=C(N2)C=C(C=C3)C(=[NH2+])N)O
|
1,511
| 9.755305
| 9.755305
| 0.001173
| -0.001173
| 0.410317
| 253.265
| 242.177
| 253.09636
| 94
| 0
| 0.160518
| -0.50554
| 0.50554
| 0.160518
| 1.315789
| 2.157895
| 2.894737
| 16.256002
| 10.165827
| 2.106004
| -1.97363
| 2.255582
| -2.099232
| 5.977989
| 0.474385
| 2.810696
| 2.168494
| 777.554554
| 13.405413
| 9.883093
| 9.883093
| 9.147867
| 5.634677
| 5.634677
| 4.102148
| 4.102148
| 2.803602
| 2.803602
| 1.868576
| 1.868576
| -2.89
| 34,312.974147
| 11.214698
| 4.093167
| 1.885767
| 108.003036
| 15.824173
| 17.27906
| 5.824404
| 0
| 0
| 0
| 5.409284
| 9.967957
| 0
| 0
| 0
| 30.331835
| 11.760295
| 11.033401
| 5.106527
| 16.869021
| 5.409284
| 14.951936
| 5.733667
| 0
| 0
| 42.09213
| 0
| 17.267844
| 5.733667
| 0
| 5.749512
| 0
| 25.894083
| 0
| 5.409284
| 5.563451
| 36.528679
| 0
| 22.551734
| 0
| 111.67
| 0
| 5.106527
| 0
| 11.585132
| 17.081784
| 11.033401
| 0
| 36.528679
| 0
| 14.951936
| 11.142951
| 0
| 0
| 11.507645
| 17.162054
| 7.923856
| 0.542484
| 8.444083
| 1.586546
| 0
| 0
| 0
| 19
| 5
| 6
| 0
| 0
| 0
| 1
| 2
| 3
| 4
| 4
| 6
| 2
| 0
| 0
| 0
| 3
| 1.61457
| 72.0056
| 0
| 0
| 0
| 1
| 0
| 3
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=C(N=C1)C2=NC3=C(N2)C=C(C=C3)C(=N)N)O
|
1,512
| 12.753236
| 12.753236
| 0.063107
| -3.958201
| 0.880243
| 372.449
| 360.353
| 371.990834
| 122
| 0
| 0.277787
| -0.496687
| 0.496687
| 0.277787
| 1.26087
| 2
| 2.652174
| 32.261321
| 10.265114
| 2.324981
| -2.229633
| 2.381677
| -2.269275
| 7.959319
| 0.414717
| 2.928706
| 2.129993
| 1,005.981013
| 16.828063
| 11.832002
| 14.281492
| 10.73053
| 6.266344
| 10.069223
| 4.671323
| 9.521978
| 3.173291
| 7.975604
| 2.113439
| 6.038126
| -1.88
| 153,379.239271
| 15.99463
| 5.338114
| 2.737963
| 137.263074
| 4.736863
| 14.16787
| 0
| 10.023291
| 10.023291
| 0
| 0
| 17.861987
| 8.417797
| 11.336786
| 6.066367
| 24.275121
| 17.829773
| 12.797184
| 21.572457
| 43.146775
| 0
| 0
| 5.138974
| 8.418358
| 11.415014
| 42.095242
| 0
| 5.749512
| 14.181053
| 5.687386
| 5.749512
| 11.336786
| 23.945392
| 20.046582
| 0
| 5.563451
| 44.950149
| 0
| 6.07602
| 0
| 106.77
| 20.046582
| 16.835594
| 0
| 8.418358
| 28.337135
| 4.305216
| 25.45214
| 24.265468
| 0
| 0
| 9.875837
| 54.287665
| 0.632491
| 0
| 5.074621
| 0.689793
| 0.507687
| 7.799268
| 2.895948
| 0
| -6.387473
| 0.076923
| 23
| 2
| 7
| 0
| 1
| 1
| 1
| 1
| 2
| 6
| 1
| 10
| 3
| 0
| 0
| 0
| 3
| 1.5837
| 87.385
| 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
| 1
| 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
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
|
COC1=CC=CC(=C1)N2C=CC3=C(S2(=O)=O)SC(=C3)S(=O)(=O)N
|
1,513
| 9.826861
| 9.826861
| 0.204664
| -0.95134
| 0.414821
| 224.26
| 208.132
| 224.116092
| 88
| 0
| 0.100907
| -0.398729
| 0.398729
| 0.100907
| 1.125
| 1.75
| 2.25
| 16.33735
| 10.008358
| 2.405355
| -2.156931
| 2.273101
| -2.354282
| 5.403541
| 0.019431
| 2.574102
| 2.192029
| 354.752237
| 11.706742
| 8.7449
| 8.7449
| 7.630229
| 5.216942
| 5.216942
| 4.081256
| 4.081256
| 2.989599
| 2.989599
| 2.020457
| 2.020457
| -1.14
| 5,508.579297
| 11.348512
| 4.386243
| 1.899409
| 93.522737
| 26.370038
| 6.103966
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 12.132734
| 17.696186
| 5.687386
| 24.79453
| 15.319582
| 5.687386
| 0
| 5.316789
| 0
| 24.291614
| 12.340549
| 29.82892
| 0
| 0
| 11.050456
| 5.687386
| 0
| 0
| 40.176238
| 0
| 0
| 11.605292
| 24.265468
| 0
| 0
| 0
| 98.74
| 18.249774
| 10.213055
| 0
| 12.648723
| 5.687386
| 5.563451
| 0
| 24.265468
| 0
| 5.316789
| 10.840195
| 0
| 0
| 0
| 31.467937
| 7.061247
| 0
| 6.209436
| -1.867289
| -0.204664
| 0
| 0.454545
| 16
| 6
| 5
| 0
| 1
| 1
| 1
| 0
| 1
| 5
| 5
| 5
| 2
| 0
| 1
| 1
| 2
| -1.0042
| 59.6185
| 0
| 3
| 3
| 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
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CC=C1C2C(C(C(N2)CO)O)O)N
|
1,514
| 10.559653
| 10.559653
| 0.437963
| -1.633171
| 0.722277
| 274.07
| 266.006
| 272.96367
| 80
| 0
| 0.337438
| -0.479271
| 0.479271
| 0.337438
| 1.133333
| 1.6
| 2
| 79.918731
| 10.229542
| 2.24575
| -2.104628
| 2.144453
| -2.36627
| 9.102994
| -0.148108
| 2.154328
| 2.787558
| 362.203664
| 11.422285
| 7.47564
| 9.061636
| 7.002908
| 3.981837
| 4.774835
| 2.760719
| 3.676394
| 1.649127
| 2.177793
| 0.941884
| 1.206217
| -1.56
| 1,835.487452
| 11.514405
| 4.787961
| 3.245335
| 93.855151
| 15.529843
| 0
| 0
| 6.041841
| 0
| 11.938611
| 0
| 9.589074
| 0
| 0
| 15.929944
| 24.265468
| 10.160106
| 0
| 19.802129
| 33.555941
| 0
| 0
| 0
| 6.041841
| 5.316789
| 28.738188
| 0
| 0
| 5.316789
| 5.687386
| 0
| 15.929944
| 28.193506
| 9.589074
| 0
| 0
| 28.738188
| 0
| 0
| 0
| 86.63
| 17.980451
| 9.589074
| 0
| 0
| 5.687386
| 4.47272
| 0
| 24.265468
| 0
| 21.246733
| 10.213055
| 0.828935
| 3.209108
| 21.119305
| 19.599139
| 0.437963
| -2.851076
| 4.906626
| 0
| 0
| 0
| 0.111111
| 15
| 3
| 5
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 3
| 6
| 4
| 0
| 0
| 0
| 1
| 1.3988
| 56.8243
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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(=CC=C1NC(C(=O)O)C(=O)O)Br
|
1,515
| 14.320819
| 14.320819
| 0.223929
| -1.34486
| 0.24278
| 581.899
| 553.675
| 580.109869
| 202
| 0
| 0.346953
| -0.478304
| 0.478304
| 0.346953
| 0.947368
| 1.605263
| 2.263158
| 35.498989
| 10.082984
| 2.28857
| -2.240328
| 2.296613
| -2.374924
| 6.435041
| -0.151702
| 2.857361
| 1.669496
| 1,265.340407
| 27.871668
| 20.940067
| 23.207853
| 17.974071
| 11.918603
| 13.052496
| 9.13382
| 10.326185
| 5.878702
| 7.051715
| 3.663909
| 4.269181
| -3
| 155,402,577.356323
| 29.554419
| 13.181203
| 7.998107
| 235.810866
| 20.060089
| 11.566733
| 5.601051
| 0
| 0
| 12.00042
| 0
| 13.979489
| 0
| 0
| 59.068288
| 75.071593
| 23.675598
| 15.732653
| 23.82288
| 52.490626
| 0
| 4.89991
| 0
| 38.71099
| 18.406301
| 92.675694
| 0
| 5.749512
| 10.053652
| 14.872339
| 5.749512
| 34.80282
| 40.697421
| 17.63618
| 5.817221
| 31.395199
| 60.663671
| 15.0679
| 0
| 0
| 78.87
| 23.418691
| 19.086017
| 0
| 17.988211
| 46.432016
| 5.563451
| 25.980209
| 41.298112
| 12.132734
| 5.316789
| 39.539683
| 19.858816
| 18.492096
| 26.020186
| 12.862674
| 0.355572
| -1.039697
| 16.153839
| 1.486991
| 3.559523
| 0
| 0.285714
| 38
| 2
| 6
| 0
| 0
| 0
| 3
| 0
| 3
| 3
| 2
| 10
| 11
| 0
| 0
| 0
| 3
| 7.7373
| 149.2735
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 1
|
CC(C)(C(=O)O)OC1=CC=C(C=C1)CCCN(CCC2=C(C=CC=C2Cl)F)C(=O)NC3=C(C(=CC=C3)Cl)Cl
|
1,516
| 12.295328
| 12.295328
| 0.235972
| 0.235972
| 0.594467
| 242.342
| 222.182
| 242.153941
| 94
| 0
| 0.168611
| -0.330536
| 0.330536
| 0.168611
| 1
| 1.666667
| 2.388889
| 16.138208
| 9.996112
| 2.139618
| -2.229053
| 2.195093
| -2.358874
| 6.075964
| -0.869173
| 2.341962
| 2.280534
| 561.313823
| 13.173362
| 11.311127
| 11.311127
| 8.472145
| 6.286913
| 6.286913
| 5.713816
| 5.713816
| 3.099729
| 3.099729
| 2.040183
| 2.040183
| -1.67
| 10,758.974594
| 12.778309
| 4.906414
| 2.959936
| 108.434048
| 4.483031
| 0
| 5.783245
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 42.464569
| 10.772448
| 5.563451
| 34.108594
| 9.277568
| 16.555693
| 0
| 0
| 0
| 6.420822
| 27.687772
| 48.028021
| 0
| 0
| 0
| 0
| 0
| 0
| 37.954048
| 0
| 0
| 16.77881
| 42.464569
| 0
| 10.772448
| 0
| 17.07
| 0
| 4.794537
| 0
| 5.783245
| 6.420822
| 27.363687
| 0
| 0
| 42.464569
| 21.143016
| 0
| 0.815978
| 0
| 12.295328
| 2.194452
| 0.848657
| 0.235972
| 13.995819
| 0.59475
| 0.863149
| 6.322561
| 0.3125
| 18
| 0
| 2
| 0
| 0
| 0
| 2
| 0
| 2
| 1
| 0
| 2
| 4
| 0
| 0
| 0
| 2
| 3.1188
| 75.7949
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C[N+](C)(C)CCC(=O)C1=CC=CC2=CC=CC=C21
|
1,517
| 13.493569
| 13.493569
| 0.13062
| -0.921336
| 0.226947
| 574.747
| 536.443
| 574.261377
| 216
| 0
| 0.244879
| -0.39423
| 0.39423
| 0.244879
| 0.853659
| 1.414634
| 2
| 32.166906
| 10.003019
| 2.489506
| -2.262439
| 2.390547
| -2.584851
| 8.011871
| -0.12894
| 3.301392
| 1.462352
| 1,290.824575
| 29.244065
| 23.378289
| 24.194786
| 19.746352
| 13.7888
| 14.668453
| 10.730352
| 12.526121
| 7.029512
| 8.534884
| 4.873713
| 6.371197
| -3.66
| 1,398,387,314.581569
| 30.302075
| 14.298297
| 8.661254
| 245.250309
| 21.056893
| 12.083682
| 0
| 17.721539
| 0
| 0
| 19.7004
| 0
| 0
| 11.761885
| 90.995506
| 36.95865
| 11.291779
| 24.443417
| 19.490139
| 29.483424
| 0
| 21.267154
| 0
| 61.480292
| 6.606882
| 107.685861
| 0
| 0
| 21.267154
| 0
| 0
| 11.761885
| 57.681366
| 33.770011
| 0
| 30.537829
| 90.995506
| 0
| 0
| 0
| 119.56
| 28.246418
| 19.490139
| 0
| 30.749243
| 12.965578
| 16.690354
| 11.761885
| 0
| 104.84298
| 21.267154
| 0
| -0.593631
| 1.439324
| 39.997938
| 21.546532
| 2.785961
| -0.888105
| 26.525869
| 0.623537
| 3.979241
| 0
| 0.34375
| 41
| 5
| 8
| 0
| 1
| 1
| 3
| 0
| 3
| 6
| 5
| 9
| 12
| 0
| 1
| 1
| 4
| 2.5598
| 161.9096
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1(C(NC(S1)C(C(=O)NCC2=CC=CC=C2)NC(=O)CC3=CC=CC=C3)C(=O)NC(CC4=CC=CC=C4)CO)C
|
1,518
| 4.060248
| 4.060248
| 0.948129
| 0.948129
| 0.42543
| 133.26
| 118.14
| 133.09252
| 50
| 0
| 0.003967
| -0.315922
| 0.315922
| 0.003967
| 1.375
| 2.125
| 2.625
| 32.116866
| 10.330933
| 1.803937
| -1.972824
| 1.808902
| -2.166801
| 7.797765
| 0.666523
| 1.808812
| 2.53006
| 33.509775
| 6.242641
| 5.482748
| 6.377175
| 3.914214
| 3.230441
| 3.862897
| 1.82716
| 2.274374
| 0.995687
| 1.219294
| 0.505834
| 0.663948
| 0.31
| 61.499612
| 8.31
| 7.31
| 6.31
| 57.26889
| 5.316789
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 12.628789
| 0
| 13.344559
| 12.965578
| 12.29761
| 0
| 0
| 12.628789
| 0
| 5.316789
| 0
| 19.76538
| 18.842366
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 12.628789
| 18.842366
| 0
| 0
| 19.76538
| 0
| 0
| 0
| 0
| 12.03
| 0
| 0
| 0
| 0
| 0
| 18.842366
| 12.841643
| 0
| 0
| 24.869315
| 0
| 0
| 4.060248
| 0
| 3.259583
| 0
| 0.948129
| 0
| 2.562846
| 4.391416
| 0
| 1
| 8
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 2
| 5
| 0
| 0
| 0
| 0
| 1.3059
| 41.6307
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CCCCNCCS
|
1,519
| 11.207318
| 11.207318
| 0.032315
| -1.632328
| 0.707407
| 287.318
| 278.246
| 286.992214
| 96
| 0
| 0.394264
| -0.477553
| 0.477553
| 0.394264
| 1.222222
| 1.944444
| 2.555556
| 32.166801
| 10.082832
| 2.267592
| -2.100215
| 2.388507
| -2.2208
| 7.982231
| -0.147109
| 2.658736
| 2.402406
| 536.615501
| 13.284093
| 9.056989
| 10.689982
| 8.502908
| 5.002291
| 6.973488
| 3.574931
| 5.785275
| 2.455415
| 4.771191
| 1.703186
| 4.071338
| -1.54
| 12,780.546036
| 12.905069
| 4.986884
| 2.33995
| 110.001594
| 15.529843
| 5.001082
| 0
| 0
| 0
| 17.84579
| 4.794537
| 9.589074
| 11.761885
| 11.336786
| 0
| 17.737127
| 10.630001
| 5.563451
| 24.596666
| 45.945543
| 0
| 0
| 0
| 12.173675
| 11.069642
| 16.00405
| 0
| 0
| 5.316789
| 5.001082
| 0
| 23.098671
| 33.811699
| 21.76275
| 0
| 20.798587
| 0
| 0
| 0
| 0
| 103.7
| 17.84579
| 14.383612
| 0
| 10.564533
| 17.737127
| 21.966787
| 0
| 11.761885
| 0
| 5.316789
| 10.213055
| 0
| 2.824065
| 33.666998
| 19.931683
| 0.747073
| -2.462551
| 0
| 0.626067
| 0
| 0
| 0.3
| 18
| 3
| 6
| 0
| 1
| 1
| 0
| 1
| 1
| 5
| 3
| 8
| 2
| 0
| 0
| 0
| 2
| 1.2587
| 67.4098
| 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
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
|
C1CSCC2=C1C(=C(S2)NC(=O)C(=O)O)C(=O)O
|
1,520
| 8.807928
| 8.807928
| 0.054432
| 0.054432
| 0.690462
| 229.243
| 218.155
| 229.09636
| 86
| 0
| 0.169515
| -0.394545
| 0.394545
| 0.169515
| 1.294118
| 2.235294
| 3.117647
| 16.251036
| 10.448474
| 2.092183
| -2.01849
| 2.189145
| -2.071511
| 5.857649
| 0.310723
| 2.753227
| 2.241276
| 663.07015
| 11.664926
| 9.037033
| 9.037033
| 8.398178
| 5.324694
| 5.324694
| 3.585515
| 3.585515
| 2.500115
| 2.500115
| 1.771226
| 1.771226
| -2.21
| 16,378.949058
| 9.976893
| 3.985809
| 1.583737
| 96.964152
| 10.423316
| 11.974497
| 16.981741
| 0
| 0
| 0
| 4.400695
| 14.951936
| 0
| 0
| 6.066367
| 12.132734
| 12.7416
| 6.606882
| 5.106527
| 22.628918
| 0
| 19.35263
| 0
| 0
| 18.468427
| 30.723265
| 0
| 0
| 5.316789
| 5.817863
| 0
| 0
| 37.610796
| 0
| 0
| 0
| 30.723265
| 0
| 16.811055
| 0
| 75.34
| 0
| 0
| 0
| 6.606882
| 17.87932
| 11.294354
| 6.32732
| 0
| 28.796639
| 20.268724
| 5.106527
| 1.903908
| 0
| 12.817311
| 11.829262
| 2.303924
| 0.646065
| 5.76788
| 3.399455
| 0.498862
| 0
| 0.181818
| 17
| 2
| 6
| 0
| 0
| 0
| 0
| 3
| 3
| 6
| 2
| 6
| 3
| 0
| 0
| 0
| 3
| 0.6817
| 63.8635
| 0
| 1
| 1
| 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
| 3
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC2=NC3=C(N=CN=C3N2C=C1)NCCO
|
1,521
| 11.343595
| 11.343595
| 0.096124
| -4.765602
| 0.320181
| 378.274
| 359.122
| 378.082817
| 140
| 0
| 0.469405
| -0.505699
| 0.505699
| 0.469405
| 1.36
| 1.96
| 2.44
| 31.204462
| 9.966577
| 2.354046
| -2.252484
| 2.376543
| -2.502136
| 7.458054
| -0.150312
| 2.452494
| 3.098186
| 717.696379
| 19.413849
| 13.462159
| 14.356586
| 11.354678
| 6.92114
| 8.451437
| 5.52135
| 6.760702
| 3.450567
| 3.916015
| 1.959168
| 2.266428
| -2.04
| 123,514.948536
| 21.003554
| 7.893544
| 6.07157
| 142.077819
| 25.106405
| 11.288437
| 0
| 0
| 0
| 19.761308
| 24.413589
| 4.565048
| 0
| 0
| 0
| 13.847474
| 23.868503
| 18.721632
| 43.784275
| 19.761308
| 0
| 10.300767
| 0
| 38.95886
| 0
| 23.017675
| 0
| 5.749512
| 5.316789
| 0
| 5.749512
| 7.822697
| 47.56792
| 31.829508
| 6.923737
| 30.16539
| 6.196844
| 0
| 0
| 0
| 186.51
| 38.327937
| 24.367177
| 0
| 29.115099
| 0
| 0
| 20.044318
| 0
| 0
| 14.824514
| 14.893351
| 15.19839
| 0
| 43.596959
| 30.727553
| -1.412599
| -3.0619
| 0
| 0.498518
| 1.774238
| -4.765602
| 0.461538
| 25
| 6
| 11
| 0
| 0
| 0
| 0
| 1
| 1
| 7
| 6
| 12
| 9
| 0
| 0
| 0
| 1
| 0.11252
| 82.6052
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 2
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=NC=C(C(=C1O)CNC(C)(CC(=O)O)C(=O)O)COP(=O)(O)O
|
1,522
| 13.11145
| 13.11145
| 0.09591
| -3.724455
| 0.239603
| 581.493
| 552.261
| 580.110351
| 194
| 0
| 0.347754
| -0.387429
| 0.387429
| 0.347754
| 1.111111
| 1.777778
| 2.416667
| 79.918731
| 9.812398
| 2.299082
| -2.281707
| 2.279458
| -2.424975
| 9.103003
| -0.123507
| 3.108362
| 1.452593
| 1,397.799872
| 26.034805
| 19.599452
| 22.001945
| 17.080225
| 11.769671
| 14.214935
| 9.20739
| 12.232214
| 6.875457
| 9.114553
| 4.734667
| 6.208389
| -2.93
| 98,461,377.860795
| 26.142061
| 10.589336
| 5.408777
| 216.060804
| 11.050456
| 0
| 15.879094
| 5.90718
| 0
| 11.379487
| 10.203821
| 31.937577
| 0
| 0
| 28.081984
| 55.866661
| 23.480138
| 23.028713
| 13.212334
| 37.509997
| 5.409284
| 19.247494
| 17.56948
| 49.710124
| 12.29761
| 61.858789
| 0
| 0
| 22.429943
| 0
| 0
| 15.929944
| 46.388912
| 27.721303
| 17.245096
| 31.725127
| 55.374786
| 0
| 0
| 0
| 162.04
| 38.918614
| 22.801409
| 0
| 35.656428
| 6.544756
| 44.086712
| 12.132734
| 24.284774
| 0
| 21.246733
| 11.142951
| 29.271458
| 3.259704
| 39.088262
| 10.47179
| 4.213445
| -0.281871
| 5.119192
| 6.531791
| 0.217352
| -3.724455
| 0.478261
| 36
| 4
| 11
| 1
| 1
| 2
| 1
| 1
| 2
| 9
| 3
| 13
| 8
| 1
| 0
| 1
| 4
| 1.01737
| 137.6956
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CC(CCC1CNC(=O)C2C=CCN3N2C(=O)N(C3=O)CCS(=O)(=O)C4=CC=C(C=C4)Br)C(=N)N
|
1,523
| 14.804259
| 14.804259
| 0.072172
| -4.370116
| 0.345907
| 540.593
| 510.353
| 540.196646
| 202
| 0
| 0.383143
| -0.392994
| 0.392994
| 0.383143
| 1.27027
| 1.972973
| 2.594595
| 32.133475
| 9.949671
| 2.506057
| -2.273956
| 2.227402
| -2.56994
| 7.129949
| -0.160692
| 3.399219
| 1.681257
| 1,164.871745
| 27.164561
| 20.538259
| 21.354755
| 17.517782
| 11.710751
| 12.590404
| 8.843506
| 9.7912
| 5.794527
| 6.660336
| 3.724909
| 4.454095
| -3.23
| 134,050,787.234758
| 28.343016
| 12.341119
| 6.95935
| 215.536582
| 21.104108
| 12.232143
| 5.824404
| 11.690425
| 11.466447
| 5.922529
| 28.645158
| 4.983979
| 8.78083
| 11.336786
| 19.913841
| 17.364336
| 26.179026
| 30.329596
| 27.901305
| 34.621777
| 0
| 25.084565
| 5.917906
| 32.356601
| 45.126457
| 34.063445
| 0
| 10.701552
| 21.926512
| 14.468216
| 0
| 11.336786
| 83.405752
| 25.665231
| 5.917906
| 13.847474
| 28.504178
| 0
| 10.701552
| 0
| 148.65
| 47.583904
| 27.958979
| 0
| 18.056547
| 37.72518
| 4.5671
| 31.381104
| 17.512797
| 4.89991
| 15.617556
| 10.47053
| 35.829387
| 1.275806
| 57.004913
| 6.114435
| 4.770404
| -9.329649
| 1.742477
| 1.171095
| 4.8378
| 0
| 0.521739
| 37
| 4
| 11
| 0
| 1
| 1
| 0
| 2
| 2
| 10
| 3
| 14
| 11
| 0
| 1
| 1
| 3
| 0.3476
| 133.2138
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 3
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
|
CC(C)C(C(=O)C(C(=O)NCCN1CCOCC1)(F)F)NC(=O)CN2C(=NC=C(C2=O)N)C3=CC=CS3
|
1,524
| 12.900399
| 12.900399
| 0.071809
| -5.171566
| 0.470033
| 489.476
| 467.3
| 489.129374
| 180
| 0
| 0.451703
| -0.398728
| 0.451703
| 0.398728
| 1.181818
| 1.757576
| 2.242424
| 32.233102
| 9.991844
| 2.445577
| -2.225566
| 2.216578
| -2.505207
| 7.915188
| -0.174478
| 2.674818
| 2.497942
| 1,207.804827
| 25.137464
| 17.803719
| 18.620216
| 15.097061
| 9.437927
| 11.329339
| 7.534226
| 9.282681
| 4.358135
| 4.948839
| 2.845157
| 3.384643
| -3.42
| 6,293,643.375385
| 25.837331
| 9.602888
| 6.778055
| 186.603807
| 11.050456
| 18.056547
| 0
| 15.930471
| 11.342512
| 6.176299
| 23.672806
| 13.401776
| 13.171245
| 0
| 13.847474
| 30.183374
| 11.250838
| 18.494454
| 31.178116
| 33.088488
| 0
| 14.867867
| 5.917906
| 32.61037
| 16.711532
| 40.816116
| 0
| 11.387856
| 21.331818
| 24.546018
| 0
| 0
| 48.133208
| 26.157122
| 5.917906
| 13.847474
| 35.256849
| 0
| 11.387856
| 0
| 153.25
| 57.641171
| 35.972654
| 0
| 5.824404
| 11.250838
| 17.019712
| 38.112943
| 0
| 10.038883
| 4.983979
| 5.733667
| 64.503561
| 0
| 41.185286
| 1.999359
| 4.912975
| -4.184124
| 4.077214
| -3.42064
| 1.802295
| -3.875926
| 0.368421
| 33
| 4
| 10
| 0
| 0
| 0
| 1
| 1
| 2
| 8
| 3
| 14
| 8
| 0
| 0
| 0
| 2
| 1.1362
| 114.6426
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 2
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CC(C)C(C(=O)C(F)(F)F)NC(=O)CN1C(=NC=C(C1=O)NS(=O)(=O)C)C2=CC=C(C=C2)N
|
1,525
| 10.606525
| 10.606525
| 0.194804
| -1.1574
| 0.333744
| 204.226
| 188.098
| 204.111007
| 82
| 0
| 0.216429
| -0.388991
| 0.388991
| 0.216429
| 1.428571
| 2.071429
| 2.642857
| 16.36291
| 9.959471
| 2.353796
| -2.355829
| 2.092071
| -2.6205
| 5.723215
| -0.119925
| 2.128047
| 2.422963
| 211.51796
| 10.715178
| 7.973504
| 7.973504
| 6.519745
| 4.540999
| 4.540999
| 3.500361
| 3.500361
| 2.316487
| 2.316487
| 1.425833
| 1.425833
| -0.69
| 1,140.633227
| 11.385131
| 4.696849
| 2.64736
| 81.931962
| 25.953159
| 6.103966
| 0
| 5.90718
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 20.01325
| 18.249774
| 20.114119
| 5.90718
| 0
| 10.633577
| 0
| 31.277477
| 13.089513
| 0
| 0
| 0
| 10.633577
| 0
| 0
| 0
| 58.670015
| 4.794537
| 0
| 6.923737
| 0
| 0
| 0
| 0
| 101.82
| 24.35374
| 20.114119
| 0
| 18.996693
| 0
| 0
| 6.923737
| 0
| 0
| 10.633577
| 0
| 0
| 0
| 10.606525
| 33.366095
| 0
| -0.194804
| -0.419167
| -3.181309
| 1.82266
| 0
| 0.875
| 14
| 5
| 6
| 0
| 1
| 1
| 0
| 0
| 0
| 5
| 5
| 6
| 2
| 0
| 1
| 1
| 1
| -2.823
| 48.4948
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)NCC1C(C(C(CN1)O)O)O
|
1,526
| 10.936003
| 10.936003
| 0.181008
| -1.900985
| 0.17627
| 383.35
| 358.15
| 383.142761
| 152
| 0
| 0.217034
| -0.393567
| 0.393567
| 0.217034
| 1.153846
| 1.769231
| 2.269231
| 16.70692
| 9.989947
| 2.441724
| -2.396061
| 2.219199
| -2.594904
| 5.770831
| -0.306108
| 2.614794
| 2.618687
| 462.17398
| 20.016143
| 13.951205
| 13.951205
| 12.132335
| 7.822868
| 7.822868
| 5.941533
| 5.941533
| 3.908314
| 3.908314
| 2.37177
| 2.37177
| -1.22
| 307,034.370714
| 22.820355
| 10.201408
| 5.637908
| 148.1373
| 55.330743
| 55.055766
| 6.290027
| 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
| 40.228239
| 0
| 6.286161
| 0
| 6.923737
| 0
| 0
| 0
| 5.316789
| 14.580253
| 10.064139
| 0
| 21.802343
| 69.739504
| 0
| -0.638511
| -1.468139
| -13.048193
| -0.284476
| 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)NC(C=O)C(C(C(COC1C(C(C(C(O1)CO)O)O)O)O)O)O
|
1,527
| 11.359691
| 11.359691
| 0.574351
| -1.744868
| 0.225556
| 383.35
| 358.15
| 383.142761
| 152
| 0
| 0.216857
| -0.393567
| 0.393567
| 0.216857
| 0.923077
| 1.5
| 2.038462
| 16.718455
| 9.951938
| 2.5036
| -2.460157
| 2.281017
| -2.672185
| 5.729175
| -0.341173
| 2.599249
| 2.212739
| 477.809379
| 19.593494
| 13.951205
| 13.951205
| 12.204815
| 8.063626
| 8.063626
| 6.262547
| 6.262547
| 4.382476
| 4.382476
| 2.969466
| 2.969466
| -0.93
| 405,329.462651
| 21.370981
| 8.839049
| 4.308445
| 148.083492
| 55.273069
| 48.769606
| 12.580053
| 5.90718
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 6.923737
| 13.213764
| 54.750818
| 5.90718
| 0
| 5.316789
| 0
| 68.273396
| 13.213764
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 116.216294
| 19.005126
| 0
| 6.923737
| 0
| 0
| 0
| 0
| 198.4
| 80.470603
| 40.540229
| 0
| 0
| 0
| 6.923737
| 0
| 0
| 0
| 5.316789
| 14.210589
| 15.667468
| 0
| 11.359691
| 70.748618
| 0
| -0.574351
| -1.279936
| -13.72691
| -0.194579
| 0
| 0.928571
| 26
| 8
| 12
| 0
| 2
| 2
| 0
| 0
| 0
| 11
| 8
| 12
| 5
| 0
| 2
| 2
| 2
| -5.2534
| 80.2173
| 0
| 7
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CC(=O)NC1C(C(C(OC1O)CO)O)OC2C(C(C(C(O2)CO)O)O)O
|
1,528
| 5.753205
| 5.753205
| 0.483992
| 0.483992
| 0.689123
| 224.267
| 212.171
| 224.106196
| 84
| 0
| 0.201987
| -0.369158
| 0.369158
| 0.201987
| 1.117647
| 1.882353
| 2.647059
| 15.153183
| 10.086585
| 2.0689
| -2.012929
| 2.224809
| -1.956326
| 5.79724
| 0.965146
| 2.660407
| 2.229745
| 670.452252
| 11.828063
| 9.460443
| 9.460443
| 8.25402
| 5.388831
| 5.388831
| 3.96177
| 3.96177
| 2.879817
| 2.879817
| 1.874284
| 1.874284
| -2.36
| 14,004.381572
| 9.837011
| 3.589443
| 1.540155
| 98.733423
| 10.300767
| 0
| 5.647177
| 5.948339
| 0
| 0
| 0
| 4.983979
| 4.983979
| 0
| 30.331835
| 11.629819
| 18.807967
| 5.516701
| 0
| 17.112217
| 0
| 14.535057
| 7.047672
| 0
| 5.733667
| 42.595046
| 0
| 11.126903
| 5.733667
| 5.948339
| 0
| 0
| 14.535057
| 7.047672
| 0
| 0
| 42.595046
| 0
| 22.290781
| 0
| 56.73
| 0
| 0
| 0
| 0
| 11.595517
| 16.643604
| 0
| 0
| 36.010716
| 28.167058
| 5.733667
| 1.842037
| 0
| 8.504357
| 0
| 9.597007
| 0.483992
| 12.192421
| 1.823519
| 0
| 1.89
| 0.076923
| 17
| 2
| 4
| 0
| 0
| 0
| 1
| 2
| 3
| 4
| 1
| 4
| 1
| 0
| 0
| 0
| 3
| 2.2175
| 68.3574
| 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
| 1
| 0
| 0
| 0
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1C2=C(N=CC(=C2)C3=CC=CC=C3)N=C1N
|
1,529
| 8.309028
| 8.309028
| 0.177083
| -0.805556
| 0.408164
| 105.137
| 94.049
| 105.078979
| 44
| 0
| 0.063053
| -0.394383
| 0.394383
| 0.063053
| 1.428571
| 1.714286
| 1.714286
| 16.271288
| 10.092995
| 2.13013
| -2.160372
| 1.911942
| -2.432446
| 4.740494
| 0.1338
| 1.677421
| 3.360435
| 47.651484
| 5.914214
| 4.385991
| 4.385991
| 3.12132
| 2.128237
| 2.128237
| 1.970258
| 1.970258
| 0.722409
| 0.722409
| 0.05
| 0.05
| -0.12
| 26.838741
| 6.88
| 2.255093
| 2.560272
| 42.762436
| 15.946722
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6.923737
| 0
| 18.752689
| 10.213055
| 0
| 0
| 0
| 5.733667
| 12.462662
| 13.213764
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 28.965744
| 0
| 0
| 6.923737
| 0
| 0
| 0
| 0
| 66.48
| 5.538925
| 0
| 0
| 13.213764
| 0
| 0
| 0
| 6.923737
| 0
| 0
| 15.946722
| 0
| 0
| 0
| 16.618056
| 4.409722
| 0
| 0
| 0
| 1.222222
| 0
| 1
| 7
| 4
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 3
| 2
| 0
| 0
| 0
| 0
| -1.3116
| 26.764
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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(CO)(CO)N
|
1,530
| 10.5
| 10.5
| 0.166667
| -0.302083
| 0.497919
| 125.131
| 118.075
| 125.058912
| 48
| 0
| 0.274138
| -0.369293
| 0.369293
| 0.274138
| 1.777778
| 2.444444
| 2.888889
| 16.137949
| 10.45156
| 1.884849
| -1.911647
| 1.862936
| -2.094976
| 5.155457
| 1.081475
| 1.588091
| 3.332335
| 241.900772
| 6.853371
| 5.010162
| 5.010162
| 4.181541
| 2.517363
| 2.517363
| 1.787632
| 1.787632
| 0.895866
| 0.895866
| 0.602252
| 0.602252
| -1.32
| 85.756938
| 5.810208
| 1.889429
| 1.282702
| 51.737054
| 10.717646
| 0
| 0
| 5.948339
| 5.559267
| 0
| 4.794537
| 0
| 4.983979
| 0
| 0
| 6.923737
| 11.760295
| 0
| 0
| 5.948339
| 0
| 9.967957
| 0
| 6.923737
| 5.733667
| 22.114099
| 0
| 0
| 11.292934
| 5.948339
| 0
| 0
| 9.967957
| 0
| 6.923737
| 5.693928
| 10.860904
| 0
| 0
| 0
| 71.77
| 0
| 4.794537
| 0
| 11.507606
| 0
| 5.693928
| 6.066367
| 6.923737
| 0
| 9.967957
| 5.733667
| 0
| 0
| 16.57875
| 0
| 5.619861
| 0.166667
| 1.385278
| 0
| 1.749444
| 0
| 0.2
| 9
| 3
| 4
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 2
| 4
| 0
| 0
| 0
| 0
| 1
| -0.33948
| 34.0071
| 0
| 0
| 0
| 1
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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=CC(=O)N=C(N1)N
|
1,531
| 5.3475
| 5.3475
| 0.587963
| 0.587963
| 0.537512
| 108.144
| 100.08
| 108.068748
| 42
| 0
| 0.123033
| -0.383695
| 0.383695
| 0.123033
| 1.625
| 2.375
| 2.75
| 14.808068
| 10.291662
| 1.820432
| -1.896812
| 1.980623
| -1.873198
| 5.300854
| 1.295219
| 1.642371
| 3.07766
| 166.388339
| 5.983128
| 4.756615
| 4.756615
| 3.787694
| 2.46984
| 2.46984
| 1.758057
| 1.758057
| 0.936588
| 0.936588
| 0.559547
| 0.559547
| -1.05
| 64.052487
| 5.093885
| 1.820042
| 0.964169
| 48.355884
| 5.733667
| 5.817863
| 0
| 0
| 0
| 0
| 0
| 4.983979
| 0
| 0
| 0
| 24.619923
| 6.196844
| 0
| 0
| 5.817863
| 0
| 4.983979
| 0
| 6.923737
| 5.733667
| 23.893029
| 0
| 0
| 5.733667
| 5.817863
| 0
| 0
| 4.983979
| 0
| 6.923737
| 5.563451
| 18.329578
| 0
| 0
| 0
| 38.91
| 0
| 0
| 0
| 0
| 5.817863
| 5.563451
| 0
| 6.196844
| 19.056471
| 4.983979
| 5.733667
| 0
| 0
| 3.817778
| 0
| 6.497963
| 0.587963
| 3.746389
| 1.699074
| 1.984167
| 0
| 0.166667
| 8
| 2
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 2
| 0
| 0
| 0
| 0
| 1
| 0.97222
| 33.3864
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CC(=NC=C1)N
|
1,532
| 5.438102
| 5.438102
| 0.673611
| 0.673611
| 0.527094
| 130.216
| 120.136
| 130.056469
| 46
| 0
| 0.153662
| -0.378531
| 0.378531
| 0.153662
| 1.875
| 2.625
| 3
| 32.166704
| 10.324687
| 2.081596
| -2.127423
| 2.171228
| -2.171719
| 8.138736
| 0.81792
| 1.642371
| 2.446975
| 110.996297
| 5.983128
| 4.924376
| 5.740873
| 3.787694
| 2.753935
| 3.633587
| 1.937102
| 3.395818
| 1.125196
| 2.133859
| 0.658867
| 1.460203
| -0.18
| 64.052487
| 5.947877
| 2.395562
| 1.402149
| 53.551512
| 5.733667
| 0
| 5.167652
| 0
| 0
| 0
| 4.992405
| 0
| 0
| 0
| 18.685622
| 6.420822
| 11.794694
| 0
| 0
| 16.929537
| 0
| 0
| 10.726072
| 18.594497
| 6.544756
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 11.761885
| 16.962346
| 0
| 0
| 13.344559
| 4.992405
| 0
| 0
| 0
| 38.38
| 0
| 0
| 0
| 0
| 5.249938
| 11.712408
| 6.420822
| 11.761885
| 0
| 11.916142
| 5.733667
| 0
| 1.668981
| 4.037685
| 1.427083
| 5.438102
| 0
| 0
| 1.171991
| 3.089491
| 0
| 0.8
| 8
| 2
| 2
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 1
| 3
| 0
| 0
| 0
| 0
| 1
| 0.8265
| 38.1594
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1CCN=C(S1)N
|
1,533
| 12.073291
| 12.073291
| 0.008197
| -3.707188
| 0.673771
| 285.306
| 278.25
| 284.987798
| 94
| 0
| 0.269009
| -0.375084
| 0.375084
| 0.269009
| 1.277778
| 1.888889
| 2.333333
| 32.243409
| 10.314376
| 2.208115
| -1.997875
| 2.274412
| -1.994156
| 7.931739
| -0.384471
| 2.764758
| 2.44931
| 690.857757
| 13.336499
| 8.808019
| 10.441012
| 8.408721
| 4.619108
| 6.918768
| 3.271982
| 6.510732
| 2.12506
| 5.182344
| 1.259493
| 3.578257
| -2
| 12,861.653799
| 12.456747
| 4.349112
| 2.172635
| 105.966773
| 5.733667
| 4.209179
| 5.131558
| 9.837253
| 5.687386
| 0
| 10.114318
| 13.401776
| 0
| 0
| 11.336786
| 12.132734
| 12.132734
| 16.015638
| 13.341108
| 31.992984
| 0
| 4.983979
| 0
| 9.104663
| 5.733667
| 40.57663
| 0
| 0
| 5.733667
| 10.818945
| 0
| 11.336786
| 18.325087
| 9.837253
| 10.114318
| 0
| 39.566974
| 0
| 0
| 0
| 116.19
| 14.760564
| 18.532115
| 0
| 19.923607
| 0
| 29.666364
| 12.132734
| 0
| 0
| 4.983979
| 5.733667
| 24.154779
| 0.844846
| 13.503024
| 10.615464
| 5.20212
| 0
| 4.640184
| 1.163439
| 0
| -3.707188
| 0
| 18
| 2
| 7
| 0
| 0
| 0
| 1
| 1
| 2
| 7
| 1
| 9
| 3
| 0
| 0
| 0
| 2
| 1.4663
| 65.0746
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
|
C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)C2=CN=C(S2)N
|
1,534
| 12.663519
| 12.663519
| 0.007723
| -3.751736
| 0.859911
| 286.356
| 272.244
| 286.077599
| 102
| 0
| 0.207499
| -0.397621
| 0.397621
| 0.207499
| 1.1
| 1.7
| 2.25
| 32.227917
| 10.156472
| 2.226155
| -2.093795
| 2.276247
| -2.066337
| 7.911995
| 0.59542
| 2.368166
| 2.741845
| 798.002537
| 14.913849
| 11.21341
| 12.029907
| 9.357409
| 5.979931
| 7.463095
| 4.659032
| 6.577136
| 2.965279
| 4.740821
| 2.106708
| 3.732671
| -2.32
| 24,340.012886
| 14.096802
| 4.985743
| 2.379997
| 117.941192
| 5.733667
| 6.069221
| 0
| 9.837253
| 0
| 0
| 0
| 8.417797
| 5.261892
| 0
| 12.132734
| 49.239846
| 0
| 21.041805
| 8.417797
| 15.524639
| 5.261892
| 0
| 0
| 23.638441
| 5.733667
| 53.088557
| 0
| 6.069221
| 5.733667
| 5.687386
| 0
| 0
| 8.417797
| 9.837253
| 25.178587
| 16.690354
| 46.189169
| 0
| 0
| 0
| 83.95
| 9.837253
| 8.417797
| 0
| 21.041805
| 0
| 11.126903
| 18.199101
| 12.132734
| 25.983063
| 0
| 10.995559
| 25.327037
| 0
| 0.126944
| 9.124238
| 7.542078
| 0
| 11.388228
| 0
| 3.659879
| -3.751736
| 0.133333
| 20
| 2
| 4
| 0
| 0
| 0
| 2
| 0
| 2
| 4
| 1
| 5
| 2
| 0
| 0
| 0
| 2
| 2.59012
| 76.9372
| 0
| 0
| 0
| 1
| 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
| 1
| 2
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CC1=CC(=CC(=C1)S(=O)(=O)C2=CC=CC(=C2C#N)N)C
|
1,535
| 5.358889
| 5.358889
| 0.189444
| 0.189444
| 0.387162
| 167.197
| 162.157
| 167.026566
| 56
| 0
| 0.222759
| -0.367695
| 0.367695
| 0.222759
| 1.454545
| 2.272727
| 3.090909
| 32.116921
| 10.549632
| 2.027608
| -1.929377
| 2.140707
| -1.949282
| 7.80007
| 1.108801
| 2.337841
| 2.906595
| 394.672149
| 7.844935
| 5.443555
| 6.337982
| 5.270857
| 2.92719
| 3.374404
| 2.006556
| 2.430163
| 1.283838
| 1.607445
| 0.834293
| 1.101299
| -1.3
| 514.325039
| 6.412726
| 2.092673
| 0.91144
| 67.476129
| 10.717646
| 10.542661
| 5.647177
| 5.948339
| 0
| 0
| 0
| 9.967957
| 4.983979
| 12.628789
| 0
| 0
| 0
| 6.32732
| 0
| 29.741006
| 0
| 19.935914
| 0
| 5.02596
| 5.733667
| 6.32732
| 0
| 0
| 5.733667
| 5.948339
| 0
| 12.628789
| 19.935914
| 0
| 0
| 0
| 11.35328
| 0
| 11.163878
| 0
| 80.48
| 0
| 0
| 0
| 5.948339
| 16.189838
| 0
| 6.32732
| 0
| 0
| 32.564703
| 5.733667
| 0
| 4.083781
| 14.457299
| 0.518519
| 6.613549
| 0.189444
| 0
| 1.526296
| 0
| 0
| 0
| 11
| 3
| 5
| 0
| 0
| 0
| 0
| 2
| 2
| 5
| 3
| 6
| 0
| 0
| 0
| 0
| 2
| 0.2238
| 43.3481
| 0
| 0
| 0
| 1
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 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
| 0
| 0
|
C1=NC2=C(N1)C(=NC(=N2)N)S
|
1,536
| 12.417777
| 12.417777
| 0.096386
| -3.646921
| 0.821941
| 286.353
| 268.209
| 286.098728
| 106
| 0
| 0.244549
| -0.39763
| 0.39763
| 0.244549
| 1.315789
| 1.894737
| 2.473684
| 32.233426
| 10.313106
| 2.359909
| -2.276493
| 2.250053
| -2.422474
| 7.888695
| -0.1456
| 2.756738
| 2.224498
| 552.60274
| 14.096012
| 10.996527
| 11.813023
| 8.850789
| 5.93865
| 7.378714
| 4.629641
| 6.642948
| 3.015221
| 4.892553
| 2.020868
| 3.377555
| -1.15
| 18,889.171354
| 14.263146
| 5.085888
| 2.891176
| 112.702815
| 15.207393
| 4.895483
| 5.787111
| 10.023291
| 0
| 0
| 0
| 8.417797
| 4.305216
| 0
| 12.132734
| 19.056471
| 7.047672
| 25.445907
| 17.891523
| 15.710677
| 0
| 4.305216
| 0
| 17.606332
| 32.53986
| 24.265468
| 0
| 0
| 5.733667
| 5.687386
| 0
| 0
| 45.316316
| 19.497017
| 0
| 6.923737
| 29.160952
| 0
| 0
| 0
| 81.86
| 15.810402
| 8.417797
| 0
| 17.127626
| 13.213764
| 0
| 17.419255
| 25.122838
| 0
| 0
| 15.207393
| 36.859548
| 0
| 0.096386
| 0
| 5.946658
| -0.897458
| 6.380053
| 0
| 2.777545
| -2.162731
| 0.5
| 19
| 2
| 6
| 0
| 1
| 1
| 1
| 0
| 1
| 5
| 1
| 7
| 4
| 0
| 1
| 1
| 2
| 0.6523
| 70.9792
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1(OCCO1)CN(C)S(=O)(=O)C2=CC=CC=C2N
|
1,537
| 5.765707
| 5.765707
| 0.857922
| 0.857922
| 0.530109
| 181.238
| 170.15
| 181.089149
| 68
| 0
| 0.03168
| -0.39872
| 0.39872
| 0.03168
| 0.857143
| 1.642857
| 2.571429
| 14.540082
| 10.060454
| 2.163677
| -2.001347
| 2.363763
| -1.86298
| 5.776573
| 1.2641
| 2.542956
| 2.274245
| 500.338792
| 9.543606
| 7.825909
| 7.825909
| 6.843337
| 4.811166
| 4.811166
| 3.750508
| 3.750508
| 2.817737
| 2.817737
| 2.165052
| 2.165052
| -1.76
| 3,336.358351
| 7.625952
| 2.612505
| 0.956049
| 83.187499
| 5.733667
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 30.331835
| 40.807362
| 5.687386
| 0
| 0
| 5.687386
| 0
| 0
| 0
| 6.420822
| 5.733667
| 53.591472
| 0
| 11.126903
| 5.733667
| 5.687386
| 0
| 0
| 0
| 6.420822
| 0
| 11.126903
| 42.464569
| 0
| 11.126903
| 0
| 26.02
| 0
| 0
| 0
| 0
| 0
| 12.108208
| 22.253806
| 0
| 6.066367
| 36.398202
| 5.733667
| 0
| 0
| 0
| 0
| 12.092703
| 0
| 14.716278
| 1.024352
| 0
| 0
| 0.076923
| 14
| 2
| 1
| 1
| 0
| 1
| 2
| 0
| 2
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 3
| 2.84
| 59.0964
| 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
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C2=CC=CC=C2C3=C1C=C(C=C3)N
|
1,538
| 6.033099
| 6.033099
| 0.499485
| 0.499485
| 0.740421
| 323.4
| 302.232
| 323.17461
| 124
| 0
| 0.244607
| -0.475718
| 0.475718
| 0.244607
| 1.083333
| 1.916667
| 2.75
| 16.485725
| 9.899632
| 2.1665
| -2.21015
| 2.267405
| -2.157922
| 5.771209
| 0.204535
| 3.10007
| 1.550781
| 795.534152
| 16.192024
| 13.533982
| 13.533982
| 11.882143
| 8.543136
| 8.543136
| 6.259575
| 6.259575
| 4.462873
| 4.462873
| 3.168138
| 3.168138
| -2.63
| 735,435.698849
| 14.93054
| 6.863377
| 3.320237
| 140.250437
| 15.03763
| 5.516701
| 5.647177
| 11.828328
| 0
| 0
| 0
| 4.983979
| 9.967957
| 0
| 37.461566
| 30.892283
| 5.687386
| 12.934202
| 4.736863
| 22.799603
| 0
| 19.935914
| 5.917906
| 32.104108
| 11.923671
| 36.659155
| 0
| 5.879988
| 10.053652
| 11.635726
| 5.879988
| 0
| 26.542796
| 0
| 5.917906
| 32.104108
| 36.659155
| 0
| 11.163878
| 0
| 75.72
| 0
| 0
| 0
| 0
| 30.000293
| 11.204087
| 32.104108
| 6.32732
| 30.331835
| 25.252703
| 4.736863
| 6.033099
| 0
| 16.306289
| 3.208084
| 2.302882
| 1.692748
| 9.855925
| 8.063363
| 0.704276
| 0
| 0.388889
| 24
| 2
| 6
| 1
| 0
| 1
| 1
| 2
| 3
| 5
| 2
| 6
| 5
| 1
| 0
| 1
| 4
| 4.0556
| 93.4784
| 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
| 2
| 0
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CCC(CC1)COC2=NC(=NC3=C2NC=N3)NC4=CC=CC=C4
|
1,539
| 11.441308
| 11.441308
| 0.300123
| -0.79718
| 0.21161
| 378.553
| 340.249
| 378.27701
| 154
| 0
| 0.305735
| -0.457446
| 0.457446
| 0.305735
| 0.777778
| 1.259259
| 1.740741
| 16.557022
| 10.163263
| 2.106889
| -2.114372
| 2.028817
| -2.248907
| 5.690424
| -0.152995
| 2.680332
| 3.545726
| 445.294701
| 20.003943
| 16.892358
| 16.892358
| 13.239912
| 10.252882
| 10.252882
| 6.457752
| 6.457752
| 3.914582
| 3.914582
| 2.302283
| 2.302283
| -1.65
| 714,715.875689
| 25.35
| 20.659357
| 18.927711
| 164.8731
| 14.949918
| 6.103966
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 68.373541
| 44.945751
| 6.420822
| 13.213764
| 19.744455
| 5.969305
| 0
| 0
| 0
| 77.23592
| 13.213764
| 48.608161
| 0
| 0
| 0
| 0
| 0
| 0
| 35.50009
| 9.5314
| 0
| 71.131953
| 48.608161
| 0
| 0
| 0
| 66.76
| 6.103966
| 4.794537
| 0
| 19.183069
| 12.841643
| 25.683286
| 25.683286
| 0
| 0
| 55.531898
| 14.949918
| 4.892911
| 0
| 11.441308
| 17.666608
| 0
| -0.375938
| 0
| 26.344285
| 1.530825
| 0
| 0.608696
| 27
| 2
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 2
| 4
| 17
| 0
| 0
| 0
| 0
| 5.0285
| 112.4556
| 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
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
|
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)CO
|
1,540
| 10.730092
| 10.730092
| 0.261111
| -0.709951
| 0.682522
| 290.1
| 279.012
| 289.980378
| 70
| 0
| 0.30711
| -0.480998
| 0.480998
| 0.30711
| 1.384615
| 2
| 2.461538
| 126.912704
| 10.016829
| 2.150796
| -2.073703
| 2.108726
| -2.170438
| 14.108762
| -0.140285
| 2.151569
| 2.620936
| 271.513052
| 9.681798
| 7.111742
| 9.26924
| 6.236382
| 4.064401
| 5.589983
| 2.879187
| 3.759982
| 1.860428
| 2.923642
| 1.106476
| 1.794627
| -0.58
| 920.871527
| 10.500515
| 5.214742
| 3.339424
| 91.108766
| 5.106527
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 52.922706
| 11.984273
| 4.427552
| 5.917906
| 9.901065
| 28.560176
| 0
| 0
| 5.917906
| 6.420822
| 4.427552
| 35.895287
| 0
| 0
| 0
| 0
| 0
| 22.590871
| 15.503385
| 11.215359
| 5.917906
| 5.563451
| 30.331835
| 0
| 0
| 0
| 37.3
| 5.969305
| 4.794537
| 0
| 5.917906
| 10.848374
| 5.563451
| 0
| 0
| 30.331835
| 22.590871
| 5.106527
| 0.65475
| 2.110664
| 10.730092
| 8.829762
| 1.089413
| -0.971062
| 9.718929
| 0.62412
| 0
| 0
| 0.3
| 13
| 1
| 2
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 1
| 3
| 4
| 0
| 0
| 0
| 1
| 2.3649
| 60.1588
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C(C=C1)CC(CI)C(=O)O
|
1,541
| 13.620159
| 13.620159
| 0.084848
| -1.090134
| 0.510459
| 357.384
| 341.256
| 357.116507
| 132
| 0
| 0.33623
| -0.477614
| 0.477614
| 0.33623
| 0.888889
| 1.518519
| 2.185185
| 19.142145
| 9.960781
| 2.1842
| -2.124684
| 2.311201
| -2.048507
| 6.05204
| 0.0698
| 2.678587
| 1.876803
| 1,152.582176
| 18.965891
| 14.608843
| 14.608843
| 13.041714
| 8.534011
| 8.534011
| 6.370409
| 6.370409
| 4.669723
| 4.669723
| 3.338516
| 3.338516
| -3.53
| 1,753,381.60835
| 16.912638
| 6.648641
| 3.060007
| 155.29808
| 5.106527
| 5.817221
| 0
| 0
| 0
| 5.969305
| 0
| 14.168931
| 0
| 0
| 54.597304
| 41.813193
| 10.949676
| 16.77408
| 14.29148
| 16.87223
| 0
| 4.983979
| 0
| 6.923737
| 0
| 89.740529
| 0
| 22.384282
| 0
| 4.390415
| 0
| 0
| 16.059811
| 0
| 12.740958
| 15.92144
| 72.796405
| 0
| 33.287207
| 0
| 50.19
| 11.786526
| 14.29148
| 0
| 5.563451
| 22.160304
| 16.690354
| 18.199101
| 6.923737
| 54.597304
| 4.983979
| 0
| 13.620159
| 0
| 16.421061
| 9.978341
| 4.648632
| -1.570537
| 21.859448
| 0
| 1.709562
| 0
| 0.043478
| 27
| 1
| 3
| 0
| 0
| 0
| 3
| 1
| 4
| 2
| 1
| 4
| 3
| 0
| 0
| 0
| 4
| 5.71452
| 104.2693
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 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
|
CC1=C(C2=C(C=CC(=C2)F)N=C1C3=CC=C(C=C3)C4=CC=CC=C4)C(=O)O
|
1,542
| 12.643418
| 12.643418
| 0.027119
| -5.569669
| 0.049402
| 853.631
| 811.295
| 853.151988
| 306
| 0
| 0.480708
| -0.481012
| 0.481012
| 0.480708
| 1.074074
| 1.740741
| 2.388889
| 32.1665
| 9.868617
| 2.500257
| -2.295621
| 2.608969
| -2.461768
| 7.988521
| -0.140061
| 3.618776
| 1.502991
| 1,781.053348
| 40.647689
| 28.80587
| 32.305648
| 24.927777
| 15.62296
| 21.298848
| 12.383517
| 17.769138
| 7.435541
| 11.763755
| 4.533751
| 8.271965
| -2.64
| 138,670,854,100.84497
| 45.747231
| 19.000112
| 13.532558
| 310.30764
| 55.997336
| 36.259886
| 17.692941
| 11.814359
| 0
| 29.437397
| 32.521953
| 28.64708
| 16.072516
| 0
| 20.771212
| 0
| 36.431032
| 25.45899
| 85.590721
| 69.995382
| 0
| 30.152612
| 11.332897
| 57.8358
| 43.542651
| 12.65464
| 0
| 0
| 16.367245
| 5.817863
| 0
| 35.229976
| 134.420778
| 50.697492
| 11.332897
| 33.419934
| 12.65464
| 0
| 11.163878
| 0
| 383.86
| 96.442183
| 57.865458
| 0
| 36.492075
| 11.505707
| 17.22174
| 25.609359
| 6.923737
| 0
| 34.419891
| 24.624552
| 61.938991
| 1.341552
| 86.154352
| 35.161399
| 4.243928
| -2.094389
| 0
| -6.932393
| 2.077137
| -16.390577
| 0.68
| 54
| 11
| 25
| 0
| 1
| 1
| 0
| 2
| 2
| 19
| 10
| 29
| 22
| 0
| 1
| 1
| 3
| -1.1412
| 183.7579
| 1
| 2
| 2
| 1
| 0
| 4
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 4
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
CC(CSCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)C(=O)O
|
1,543
| 9.195093
| 9.195093
| 0.473318
| -1.359059
| 0.367078
| 198.602
| 187.514
| 198.029501
| 72
| 0
| 0.173754
| -0.393567
| 0.393567
| 0.173754
| 1.166667
| 1.75
| 2.25
| 35.495745
| 10.016541
| 2.418959
| -2.366533
| 2.227286
| -2.559696
| 6.209723
| -0.235835
| 2.075422
| 2.634409
| 150.118984
| 9.300965
| 6.168925
| 6.924854
| 5.574586
| 3.522028
| 3.958464
| 2.673283
| 3.177236
| 1.823663
| 2.297385
| 1.062639
| 1.271082
| 0.09
| 454.517504
| 10.172713
| 3.865714
| 1.708549
| 74.151877
| 25.162973
| 23.688987
| 6.290027
| 0
| 0
| 0
| 0
| 0
| 0
| 11.60094
| 0
| 0
| 0
| 6.606882
| 25.162973
| 11.60094
| 0
| 0
| 0
| 29.979014
| 6.606882
| 0
| 0
| 0
| 0
| 0
| 0
| 11.60094
| 57.012005
| 4.736863
| 0
| 0
| 0
| 0
| 0
| 0
| 90.15
| 36.585896
| 10.213055
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 26.550858
| 4.693981
| 5.468072
| 0
| 34.977299
| 0
| 0
| 0
| -4.888256
| -0.473318
| 0
| 1
| 12
| 4
| 5
| 0
| 1
| 1
| 0
| 0
| 0
| 5
| 4
| 6
| 1
| 0
| 1
| 1
| 1
| -1.9749
| 39.6202
| 0
| 4
| 4
| 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
| 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
|
C(C1C(C(C(C(O1)O)Cl)O)O)O
|
1,544
| 9.737182
| 9.737182
| 0.017596
| -0.734161
| 0.648167
| 285.691
| 273.595
| 285.062867
| 102
| 0
| 0.225953
| -0.393569
| 0.393569
| 0.225953
| 1.526316
| 2.315789
| 3
| 35.495702
| 10.170033
| 2.349419
| -2.130992
| 2.310926
| -2.239304
| 6.283088
| -0.043176
| 2.91893
| 2.023467
| 618.476086
| 13.56855
| 9.770459
| 10.526388
| 9.096555
| 5.697804
| 6.075769
| 4.31674
| 4.654802
| 3.115463
| 3.284493
| 2.171714
| 2.34282
| -1.48
| 32,508.123984
| 12.548579
| 4.566261
| 2.020359
| 112.355193
| 20.683585
| 17.848568
| 11.46504
| 5.283586
| 0
| 0
| 4.5671
| 4.983979
| 9.967957
| 0
| 0
| 11.60094
| 6.420822
| 19.038168
| 14.949918
| 28.582681
| 0
| 19.519035
| 0
| 24.856656
| 12.340549
| 11.610906
| 0
| 0
| 5.733667
| 5.817863
| 0
| 11.60094
| 48.546905
| 4.736863
| 0
| 12.648723
| 6.32732
| 5.283586
| 11.163878
| 0
| 119.31
| 18.435834
| 5.106527
| 0
| 17.708331
| 17.5847
| 0
| 6.32732
| 4.5671
| 0
| 14.951936
| 27.177998
| 7.15688
| 5.770617
| 11.991406
| 18.831402
| 6.572331
| 0.186114
| 0
| 0.016869
| -0.247842
| 0
| 0.5
| 19
| 4
| 8
| 0
| 1
| 1
| 0
| 2
| 2
| 8
| 3
| 9
| 2
| 0
| 1
| 1
| 3
| -0.2974
| 66.365
| 0
| 2
| 2
| 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
| 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
|
C1C(C(OC1N2C=NC3=C(N=C(N=C32)Cl)N)CO)O
|
1,545
| 10.231931
| 10.231931
| 0.056935
| -1.213396
| 0.572121
| 369.809
| 349.649
| 369.120382
| 136
| 0
| 0.22596
| -0.393567
| 0.393567
| 0.22596
| 1.24
| 2
| 2.68
| 35.495702
| 10.128325
| 2.436513
| -2.169422
| 2.330154
| -2.326423
| 6.283425
| -0.051065
| 3.294347
| 1.70182
| 765.704827
| 17.551677
| 13.416343
| 14.172272
| 12.079719
| 8.37267
| 8.750634
| 6.519873
| 6.857934
| 4.881461
| 5.050492
| 3.550158
| 3.714727
| -1.52
| 877,604.214083
| 16.922119
| 6.654426
| 2.955744
| 148.178277
| 25.373234
| 18.311899
| 23.209642
| 5.283586
| 0
| 0
| 4.5671
| 4.983979
| 9.967957
| 0
| 12.841643
| 24.442583
| 6.041841
| 12.934202
| 20.056445
| 28.582681
| 0
| 19.519035
| 0
| 56.264928
| 11.923671
| 11.610906
| 0
| 0
| 5.316789
| 5.817863
| 0
| 11.60094
| 65.799239
| 4.736863
| 0
| 31.911188
| 6.32732
| 5.283586
| 11.163878
| 0
| 125.55
| 31.146682
| 15.319582
| 0
| 5.283586
| 23.023582
| 12.841643
| 23.736063
| 0
| 0
| 20.268724
| 16.337803
| 7.056068
| 6.069838
| 12.788136
| 32.863693
| 0.920718
| 0.548512
| 0.327064
| 1.767655
| -0.39724
| 0
| 0.666667
| 25
| 4
| 9
| 1
| 1
| 2
| 0
| 2
| 2
| 9
| 4
| 10
| 4
| 1
| 1
| 2
| 4
| 0.4457
| 89.2211
| 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
| 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
|
C1CCC(C1)NC2=C3C(=NC(=N2)Cl)N(C=N3)C4C(C(C(O4)CO)O)O
|
1,546
| 11.613839
| 11.613839
| 0.00208
| -6.155135
| 0.217038
| 537.595
| 526.507
| 536.927667
| 180
| 0
| 0.277775
| -0.789509
| 0.789509
| 0.277775
| 1.125
| 1.78125
| 2.40625
| 35.495703
| 10.128383
| 2.447187
| -2.372119
| 2.601227
| -2.337043
| 7.643947
| -0.338932
| 3.121629
| 1.71617
| 1,156.812447
| 24.060113
| 15.064826
| 18.504037
| 14.584736
| 7.969511
| 12.729256
| 6.04892
| 10.634857
| 3.829383
| 7.663712
| 2.641818
| 5.678162
| -1.07
| 5,486,896.752651
| 25.551117
| 8.941282
| 5.88421
| 181.521595
| 49.346027
| 23.8286
| 17.692941
| 5.283586
| 15.645394
| 0
| 18.007828
| 9.29461
| 9.967957
| 0
| 0
| 11.60094
| 0
| 20.756899
| 61.363719
| 52.050772
| 0
| 19.519035
| 0
| 24.5398
| 12.340549
| 11.610906
| 0
| 0
| 25.307314
| 5.817863
| 0
| 35.069031
| 54.650871
| 31.577018
| 0
| 6.227901
| 6.32732
| 5.283586
| 11.163878
| 0
| 290.45
| 54.614774
| 43.481846
| 0
| 22.265327
| 0
| 10.89442
| 0
| 0
| 0
| 28.096945
| 22.07147
| 50.185703
| 5.73498
| 54.894289
| 20.120931
| 5.746182
| -0.096224
| 0
| -5.32552
| -1.104738
| -18.127826
| 0.5
| 32
| 4
| 18
| 0
| 1
| 1
| 0
| 2
| 2
| 18
| 3
| 22
| 8
| 0
| 1
| 1
| 3
| -3.5036
| 91.6105
| 0
| 2
| 2
| 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
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=NC2=C(N=C(N=C2N1C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O)Cl)N
|
1,547
| 11.805766
| 11.805766
| 0.034524
| -5.717635
| 0.156042
| 541.627
| 526.507
| 540.956773
| 180
| 0
| 0.489543
| -0.387419
| 0.489543
| 0.387419
| 1.09375
| 1.75
| 2.375
| 35.495703
| 10.128383
| 2.465647
| -2.187366
| 2.659195
| -2.332433
| 7.661531
| -0.050281
| 3.121629
| 1.71617
| 1,156.812447
| 24.060113
| 15.220688
| 18.659898
| 14.584736
| 8.039214
| 12.938365
| 6.134968
| 10.893
| 3.85032
| 7.821971
| 2.664577
| 5.865566
| -1.07
| 5,486,896.752651
| 25.551117
| 8.941282
| 5.88421
| 181.521595
| 40.257232
| 23.8286
| 17.692941
| 5.283586
| 0
| 23.468091
| 9.090847
| 18.679123
| 18.58922
| 0
| 0
| 11.60094
| 0
| 12.934202
| 61.363719
| 52.050772
| 0
| 19.519035
| 0
| 24.5398
| 12.340549
| 11.610906
| 0
| 0
| 5.733667
| 5.817863
| 0
| 35.069031
| 74.224518
| 31.577018
| 0
| 6.227901
| 6.32732
| 5.283586
| 11.163878
| 0
| 279.13
| 54.614774
| 28.801611
| 0
| 22.265327
| 0
| 10.89442
| 0
| 0
| 0
| 28.096945
| 36.751705
| 51.861772
| 5.754839
| 47.187099
| 20.232798
| 5.825634
| -0.073154
| 0
| -5.046008
| -0.98321
| -16.731992
| 0.5
| 32
| 8
| 18
| 0
| 1
| 1
| 0
| 2
| 2
| 14
| 7
| 22
| 8
| 0
| 1
| 1
| 3
| -0.9756
| 100.4857
| 0
| 2
| 2
| 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
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=NC2=C(N=C(N=C2N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)Cl)N
|
1,548
| 12.307294
| 12.307294
| 0.123981
| -4.447082
| 0.885166
| 272.226
| 261.138
| 272.077262
| 102
| 0
| 0.415912
| -0.391497
| 0.415912
| 0.391497
| 1.368421
| 1.894737
| 2.263158
| 19.413175
| 10.048958
| 2.298798
| -2.127429
| 2.293761
| -2.294274
| 5.940138
| -0.137142
| 2.282458
| 2.792694
| 489.181339
| 14.629392
| 9.900671
| 9.900671
| 8.752237
| 5.312278
| 5.312278
| 3.911734
| 3.911734
| 2.383723
| 2.383723
| 1.348121
| 1.348121
| -2.07
| 10,134.114397
| 14.989067
| 5.71335
| 3.962563
| 107.01586
| 10.423316
| 0
| 5.917906
| 5.90718
| 0
| 6.176299
| 4.794537
| 0
| 18.433137
| 0
| 0
| 31.189205
| 5.687386
| 17.736639
| 23.07231
| 11.594566
| 5.261892
| 0
| 5.917906
| 19.204002
| 5.316789
| 29.82892
| 0
| 6.069221
| 5.316789
| 18.858631
| 0
| 0
| 17.117674
| 10.970836
| 17.249019
| 12.487189
| 24.265468
| 0
| 0
| 0
| 73.12
| 29.668802
| 23.07231
| 0
| 5.687386
| 0
| 24.265468
| 6.923737
| 6.069221
| 0
| 5.316789
| 5.261892
| 36.921883
| 0
| 11.551141
| 20.11947
| -0.711335
| -2.042082
| 5.413855
| -5.61426
| 1.277994
| 0
| 0.333333
| 19
| 2
| 4
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 2
| 7
| 3
| 0
| 0
| 0
| 1
| 2.16448
| 60.8575
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C(C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F)O
|
1,549
| 9.574522
| 9.574522
| 0.24713
| -0.24713
| 0.663544
| 171.284
| 150.116
| 171.162314
| 72
| 0
| 0.069004
| -0.391524
| 0.391524
| 0.069004
| 1.083333
| 1.583333
| 2.083333
| 16.267728
| 9.871596
| 2.175475
| -2.230398
| 2.238262
| -2.288565
| 4.710697
| 0.098409
| 2.024794
| 2.285404
| 108.406207
| 8.811555
| 7.836119
| 7.836119
| 5.842535
| 5.224525
| 5.224525
| 3.908247
| 3.908247
| 2.935474
| 2.935474
| 2.064944
| 2.064944
| -0.08
| 540.619953
| 10.003893
| 5.545842
| 3.114263
| 75.152023
| 10.840195
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 32.104108
| 18.759549
| 6.544756
| 6.103966
| 5.106527
| 0
| 0
| 0
| 11.651574
| 51.049718
| 6.544756
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 17.75525
| 0
| 5.917906
| 44.945751
| 0
| 0
| 0
| 0
| 46.25
| 0
| 5.106527
| 0
| 6.103966
| 12.462662
| 0
| 44.945751
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 9.574522
| 5.442955
| 0.481759
| 0
| 8.732245
| 0.435185
| 0
| 1
| 12
| 3
| 2
| 1
| 0
| 1
| 0
| 0
| 0
| 2
| 2
| 2
| 2
| 1
| 0
| 1
| 1
| 1.6665
| 50.8702
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CCCC(CCC1)C(CN)O
|
1,550
| 6.273475
| 6.273475
| 0.24476
| -0.353017
| 0.452538
| 366.952
| 350.824
| 363.89958
| 84
| 0
| 0.071982
| -0.118692
| 0.118692
| 0.071982
| 1.428571
| 1.928571
| 2.214286
| 79.919762
| 9.983477
| 2.283558
| -2.266935
| 2.330269
| -2.283674
| 9.093537
| 0.562555
| 2.117853
| 4.11117
| 189.051245
| 11.405777
| 8.494986
| 13.178837
| 6.249147
| 4.464397
| 7.257471
| 3.943009
| 7.335948
| 2.146224
| 6.076012
| 0.933335
| 1.889757
| 1.28
| 669.241667
| 15.28
| 6.123341
| 5.387419
| 113.675755
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 29.780815
| 37.935908
| 26.689118
| 10.157264
| 9.748345
| 0
| 55.061768
| 0
| 0
| 0
| 41.264636
| 5.33009
| 12.654956
| 0
| 0
| 0
| 0
| 0
| 55.061768
| 19.905608
| 0
| 0
| 26.689118
| 12.654956
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 14.575519
| 5.33009
| 12.841643
| 0
| 6.07602
| 13.847474
| 38.438823
| 23.20188
| 0
| 19.39523
| -0.339637
| 0.715764
| 0
| 0
| 0
| 3.566715
| 7.717483
| 0
| 0.8
| 14
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 6
| 0
| 0
| 0
| 0
| 5.106
| 74.456
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)(C(CCC(CBr)(C=C)Cl)Br)Cl
|
1,551
| 11.07217
| 11.07217
| 0.541191
| -1.699491
| 0.311435
| 291.256
| 274.12
| 291.095417
| 114
| 0
| 0.370427
| -0.478189
| 0.478189
| 0.370427
| 1.45
| 2.05
| 2.5
| 16.533546
| 9.935855
| 2.423956
| -2.374836
| 2.223505
| -2.594027
| 5.843629
| -0.149083
| 2.378283
| 3.036406
| 409.227305
| 15.447229
| 10.632021
| 10.632021
| 9.272963
| 5.814771
| 5.814771
| 4.375951
| 4.375951
| 2.80567
| 2.80567
| 1.845305
| 1.845305
| -1.68
| 17,420.921038
| 16.374585
| 6.659114
| 3.666866
| 113.650858
| 35.586289
| 18.311899
| 6.103966
| 11.666345
| 0
| 5.969305
| 4.794537
| 4.794537
| 0
| 0
| 0
| 6.07602
| 6.923737
| 12.648723
| 39.858574
| 11.876485
| 0
| 5.316789
| 0
| 37.381444
| 6.606882
| 11.835185
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 74.47371
| 14.325937
| 0
| 6.923737
| 11.835185
| 0
| 0
| 0
| 156.55
| 54.700238
| 24.908657
| 0
| 0
| 0
| 12.999757
| 0
| 0
| 0
| 5.316789
| 14.949918
| 4.982269
| 0
| 21.923244
| 48.976916
| 0
| -2.629798
| -1.16037
| -5.291756
| 0.366163
| 0
| 0.636364
| 20
| 6
| 9
| 0
| 1
| 1
| 0
| 0
| 0
| 7
| 6
| 9
| 5
| 0
| 0
| 0
| 1
| -3.0666
| 63.3027
| 1
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CC(=O)NC1C(C=C(OC1C(C(CO)O)O)C(=O)O)O
|
1,552
| 10.270483
| 10.270483
| 0.620737
| -4.753548
| 0.229192
| 261.167
| 245.039
| 261.061353
| 98
| 0
| 0.469171
| -0.394657
| 0.469171
| 0.394657
| 1.1875
| 1.6875
| 2.0625
| 31.204461
| 10.027161
| 2.302824
| -2.255176
| 2.353618
| -2.504187
| 7.458288
| -0.086326
| 2.209757
| 4.171761
| 244.683034
| 12.930721
| 8.247957
| 9.142384
| 7.186558
| 4.294478
| 5.824775
| 3.181304
| 4.420657
| 1.807094
| 2.292515
| 0.860921
| 1.207846
| -0.09
| 1,712.561588
| 15.91
| 6.598175
| 5.8484
| 91.332411
| 35.9466
| 12.207933
| 0
| 0
| 0
| 7.822697
| 4.523747
| 4.565048
| 0
| 0
| 0
| 0
| 0
| 25.359571
| 39.301728
| 7.822697
| 0
| 0
| 5.733667
| 24.35374
| 13.213764
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 7.822697
| 67.780437
| 9.088795
| 0
| 0
| 0
| 0
| 0
| 0
| 173.7
| 45.390201
| 19.88463
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.523747
| 20.627018
| 14.188515
| 0
| 16.622451
| 36.243785
| 5.17166
| 0
| -1.180826
| -5.158059
| -1.495089
| -4.753548
| 1
| 16
| 8
| 9
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 7
| 10
| 7
| 0
| 0
| 0
| 0
| -3.502
| 51.0777
| 0
| 4
| 4
| 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
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(C(C(C(C(COP(=O)(O)O)O)O)O)N)O
|
1,553
| 12.656978
| 12.656978
| 0.022144
| -4.526481
| 0.020129
| 770.13
| 685.458
| 769.598541
| 312
| 0
| 0.305724
| -0.756117
| 0.756117
| 0.305724
| 0.584906
| 1.037736
| 1.584906
| 31.204697
| 10.045072
| 2.200335
| -2.280038
| 2.379751
| -2.373935
| 7.454037
| -0.87
| 3.10573
| 4.285091
| 946.526337
| 39.146079
| 35.213927
| 36.108355
| 25.593465
| 21.72057
| 23.181163
| 15.7074
| 17.118225
| 9.194502
| 10.158603
| 5.787603
| 6.516236
| -1.28
| 106,988,607,586.3574
| 51.72
| 37.634733
| 41.717838
| 327.292305
| 27.897663
| 19.255605
| 0
| 0
| 7.822697
| 5.969305
| 9.359585
| 0
| 0
| 0
| 159.457563
| 51.366573
| 13.027704
| 34.35678
| 37.257248
| 13.792002
| 0
| 0
| 0
| 186.892803
| 54.1153
| 36.456121
| 0
| 0
| 4.893412
| 0
| 0
| 7.822697
| 70.671603
| 27.880806
| 0
| 180.788837
| 36.456121
| 0
| 0
| 0
| 94.12
| 13.926664
| 14.252997
| 0
| 32.210773
| 17.634669
| 57.787395
| 102.733146
| 0
| 21.143016
| 50.303595
| 18.52122
| 34.543258
| 0
| 25.017568
| 0
| 0
| -0.353831
| 0
| 42.890435
| 5.365721
| 1.342404
| 0.840909
| 53
| 0
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 0
| 9
| 40
| 0
| 0
| 0
| 0
| 11.9736
| 221.9189
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
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| 6
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| 2
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| 0
| 20
| 0
|
CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC=CCC=CCC=CCCCCC
|
1,554
| 12.672603
| 12.672603
| 0.084644
| -4.276481
| 0.021802
| 771.138
| 685.458
| 770.605817
| 312
| 0
| 0.472026
| -0.457405
| 0.472026
| 0.457405
| 0.584906
| 1.037736
| 1.584906
| 31.204697
| 10.045072
| 2.259387
| -2.241561
| 2.428396
| -2.3704
| 7.469354
| -0.869966
| 3.10573
| 4.285091
| 946.526337
| 39.146079
| 35.252893
| 36.14732
| 25.593465
| 21.737995
| 23.233441
| 15.728742
| 17.182251
| 9.204563
| 10.188785
| 5.794064
| 6.53562
| -1.28
| 106,988,607,586.3574
| 51.72
| 37.634733
| 41.717838
| 327.292305
| 18.850168
| 19.255605
| 0
| 0
| 0
| 13.792002
| 13.842032
| 4.565048
| 0
| 0
| 159.457563
| 51.366573
| 13.027704
| 34.35678
| 37.257248
| 13.792002
| 0
| 0
| 0
| 186.892803
| 54.1153
| 36.456121
| 0
| 0
| 0
| 0
| 0
| 7.822697
| 75.565014
| 27.880806
| 0
| 180.788837
| 36.456121
| 0
| 0
| 0
| 91.29
| 13.926664
| 14.252997
| 0
| 25.789951
| 24.055491
| 57.787395
| 102.733146
| 0
| 21.143016
| 50.303595
| 18.52122
| 34.952555
| 0
| 22.857865
| 0
| 0
| -0.333423
| 0
| 43.097436
| 5.577494
| 1.653628
| 0.840909
| 53
| 1
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 1
| 9
| 40
| 0
| 0
| 0
| 0
| 12.6056
| 224.1377
| 0
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| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
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| 0
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| 1
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| 6
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| 2
| 0
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| 1
| 1
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| 0
| 0
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| 1
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| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 20
| 0
|
CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC=CCC=CCC=CCCCCC
|
1,555
| 12.602644
| 12.602644
| 0.011513
| -4.540484
| 0.020501
| 752.071
| 673.447
| 751.55159
| 302
| 0
| 0.30604
| -0.756117
| 0.756117
| 0.30604
| 0.615385
| 1.076923
| 1.557692
| 31.204696
| 10.045072
| 2.198777
| -2.279898
| 2.379535
| -2.373929
| 7.454037
| -0.87
| 3.0907
| 4.400823
| 1,015.440717
| 38.438972
| 33.987794
| 34.882222
| 25.093465
| 20.520229
| 21.980823
| 14.619866
| 16.030691
| 8.346961
| 9.311062
| 5.182369
| 5.911003
| -1.8
| 65,802,595,113.21234
| 50.2
| 36.18983
| 39.408511
| 319.548157
| 27.897663
| 19.255605
| 0
| 0
| 7.822697
| 5.969305
| 9.359585
| 0
| 0
| 0
| 158.078357
| 44.945751
| 13.027704
| 34.35678
| 37.257248
| 13.792002
| 0
| 0
| 0
| 154.788695
| 54.1153
| 60.760201
| 0
| 0
| 4.893412
| 0
| 0
| 7.822697
| 70.671603
| 27.880806
| 0
| 148.684728
| 60.760201
| 0
| 0
| 0
| 94.12
| 19.895969
| 14.252997
| 0
| 26.241468
| 24.055491
| 44.945751
| 77.049859
| 0
| 33.295056
| 62.455635
| 18.52122
| 34.40864
| 0
| 24.94253
| 0
| 0
| -0.415611
| 0
| 43.877507
| 5.18659
| 1.305899
| 0.744186
| 52
| 0
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 0
| 9
| 37
| 0
| 0
| 0
| 0
| 11.1355
| 217.1139
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
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| 1
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| 0
| 0
| 0
| 0
| 0
| 10
| 0
| 0
| 0
| 0
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| 0
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| 0
| 0
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| 0
| 1
| 2
| 0
| 0
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| 0
| 0
| 0
| 0
| 0
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| 0
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| 0
| 0
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| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 14
| 0
|
CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC
|
1,556
| 12.618269
| 12.618269
| 0.074013
| -4.290484
| 0.022203
| 753.079
| 673.447
| 752.558867
| 302
| 0
| 0.472026
| -0.457397
| 0.472026
| 0.457397
| 0.615385
| 1.076923
| 1.557692
| 31.204696
| 10.045072
| 2.25875
| -2.241424
| 2.428251
| -2.370397
| 7.469355
| -0.869966
| 3.0907
| 4.400823
| 1,015.440717
| 38.438972
| 34.02676
| 34.921187
| 25.093465
| 20.537655
| 22.0331
| 14.641209
| 16.094718
| 8.357022
| 9.341245
| 5.188831
| 5.930387
| -1.8
| 65,802,595,113.21234
| 50.2
| 36.18983
| 39.408511
| 319.548157
| 18.850168
| 19.255605
| 0
| 0
| 0
| 13.792002
| 13.842032
| 4.565048
| 0
| 0
| 158.078357
| 44.945751
| 13.027704
| 34.35678
| 37.257248
| 13.792002
| 0
| 0
| 0
| 154.788695
| 54.1153
| 60.760201
| 0
| 0
| 0
| 0
| 0
| 7.822697
| 75.565014
| 27.880806
| 0
| 148.684728
| 60.760201
| 0
| 0
| 0
| 91.29
| 19.895969
| 14.252997
| 0
| 26.241468
| 24.055491
| 44.945751
| 77.049859
| 0
| 33.295056
| 62.455635
| 18.52122
| 34.817937
| 0
| 22.784306
| 0
| 0
| -0.395203
| 0
| 44.082909
| 5.398483
| 1.617124
| 0.744186
| 52
| 1
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 1
| 9
| 37
| 0
| 0
| 0
| 0
| 11.7675
| 219.3327
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
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| 1
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| 1
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| 0
| 0
| 0
| 0
| 10
| 0
| 0
| 0
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| 0
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| 0
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| 1
| 2
| 0
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| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 14
| 0
|
CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC
|
1,557
| 13.213033
| 13.213033
| 0.002715
| -4.123778
| 0.673983
| 391.445
| 370.277
| 391.108958
| 144
| 0
| 0.339503
| -0.465361
| 0.465361
| 0.339503
| 1.037037
| 1.666667
| 2.259259
| 32.233427
| 10.153624
| 2.303783
| -2.248887
| 2.275908
| -2.372611
| 7.924735
| -0.140726
| 2.657112
| 2.605263
| 921.470991
| 20.026733
| 15.337967
| 16.154464
| 12.806098
| 8.232664
| 9.672727
| 5.638485
| 7.500795
| 3.765063
| 5.539019
| 2.434679
| 3.862705
| -2.87
| 797,431.17337
| 20.442011
| 8.677658
| 4.649216
| 158.113836
| 9.473726
| 6.544756
| 0
| 0
| 10.023291
| 11.938611
| 9.099753
| 13.212334
| 0
| 0
| 29.82892
| 38.112943
| 0
| 29.863001
| 27.480597
| 27.649288
| 0
| 0
| 0
| 18.742958
| 24.566652
| 59.65784
| 0
| 0
| 4.305216
| 5.687386
| 0
| 0
| 40.617843
| 24.291554
| 6.923737
| 22.845177
| 53.42642
| 0
| 0
| 0
| 89.98
| 28.506658
| 18.006871
| 0
| 22.753203
| 0
| 9.868667
| 31.375266
| 31.189205
| 6.923737
| 0
| 9.473726
| 36.935622
| 0
| 24.160796
| 0
| 0.957238
| -1.438499
| 12.235134
| 0
| 2.992464
| -2.926087
| 0.263158
| 27
| 0
| 7
| 0
| 0
| 0
| 2
| 0
| 2
| 6
| 0
| 8
| 7
| 0
| 0
| 0
| 2
| 2.54002
| 100.1253
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
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| 1
| 0
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| 0
| 0
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| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCOC(=O)CN(C1=CC=CC=C1C(=O)OC)S(=O)(=O)C2=CC=C(C=C2)C
|
1,558
| 12.72917
| 12.72917
| 0.173375
| -1.663777
| 0.424554
| 274.42
| 243.172
| 274.230808
| 114
| 0
| 0.337779
| -0.479095
| 0.479095
| 0.337779
| 0.842105
| 1.210526
| 1.578947
| 19.144326
| 10.042082
| 2.134183
| -2.03598
| 2.130954
| -2.132447
| 5.71411
| -0.142559
| 2.392441
| 3.04726
| 206.925614
| 14.347089
| 12.503165
| 12.503165
| 9.180739
| 8.049979
| 8.049979
| 5.483537
| 5.483537
| 3.579083
| 3.579083
| 2.288017
| 2.288017
| -0.6
| 12,921.571646
| 18.4
| 13.822968
| 13.629885
| 117.334674
| 5.106527
| 0
| 6.171675
| 0
| 0
| 5.969305
| 0
| 9.184952
| 0
| 0
| 77.552775
| 12.841643
| 0
| 0
| 14.29148
| 5.969305
| 0
| 0
| 0
| 96.566094
| 0
| 0
| 0
| 0
| 0
| 4.390415
| 0
| 0
| 17.247508
| 4.794537
| 0
| 90.394418
| 0
| 0
| 0
| 0
| 37.3
| 12.140981
| 9.184952
| 0
| 6.420822
| 6.420822
| 12.841643
| 57.787395
| 0
| 0
| 6.923737
| 5.106527
| 12.72917
| 0
| 10.25667
| 8.384141
| 0
| -1.316599
| 0
| 13.208935
| 2.237684
| 0
| 0.9375
| 19
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 14
| 0
| 0
| 0
| 0
| 5.5003
| 78.2268
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
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| 0
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| 1
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| 1
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| 0
| 0
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| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 10
| 0
|
CCCCCCCCCCCCCCC(C(=O)O)F
|
1,559
| 11.962499
| 11.962499
| 0.009761
| -0.009761
| 0.633803
| 259.349
| 238.181
| 259.157229
| 102
| 0
| 0.189427
| -0.428141
| 0.428141
| 0.189427
| 1.105263
| 1.842105
| 2.631579
| 16.468107
| 10.079048
| 2.068966
| -2.097883
| 2.132438
| -2.118624
| 5.782629
| 0.187277
| 2.43682
| 2.153762
| 601.210689
| 13.664926
| 11.432068
| 11.432068
| 9.236382
| 7.066698
| 7.066698
| 4.993092
| 4.993092
| 3.503925
| 3.503925
| 2.399371
| 2.399371
| -1.77
| 23,751.686324
| 13.656801
| 6.412266
| 3.16379
| 113.007076
| 5.207253
| 0
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| 0
| 0
| 0
| 4.794537
| 0
| 4.730408
| 0
| 44.739758
| 24.974377
| 11.452591
| 11.210629
| 5.207253
| 10.902925
| 0
| 4.730408
| 0
| 45.448667
| 0
| 46.249091
| 0
| 0
| 5.42879
| 0
| 0
| 0
| 9.937661
| 6.420822
| 0
| 44.721773
| 35.126373
| 0
| 10.902925
| 0
| 42.23
| 0
| 10.00179
| 0
| 5.42879
| 16.596853
| 23.992873
| 19.262465
| 18.199101
| 12.132734
| 6.923737
| 0
| 1.163248
| 0
| 11.962499
| 10.723615
| 1.294643
| 0
| 8.724764
| 6.608692
| 2.189206
| 0
| 0.4375
| 19
| 1
| 3
| 0
| 0
| 0
| 1
| 1
| 2
| 3
| 1
| 3
| 6
| 0
| 0
| 0
| 2
| 3.7517
| 77.8555
| 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
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
|
CCCCCCCC1=CC(=O)C2=CC=CC=C2N1O
|
1,560
| 10.746991
| 10.746991
| 0.10037
| -1.212731
| 0.324254
| 175.184
| 162.08
| 175.084458
| 70
| 0
| 0.315644
| -0.480647
| 0.480647
| 0.315644
| 1.416667
| 1.916667
| 2.166667
| 16.468452
| 9.966882
| 2.25888
| -2.110567
| 2.111394
| -2.337202
| 5.958018
| -0.150457
| 1.977098
| 4.233238
| 178.245189
| 9.723615
| 7.072731
| 7.072731
| 5.48527
| 3.654009
| 3.654009
| 2.996427
| 2.996427
| 1.431886
| 1.431886
| 0.869324
| 0.869324
| -1.1
| 294.587666
| 10.9
| 4.712331
| 3.337834
| 70.344316
| 5.106527
| 5.917906
| 0
| 0
| 5.90718
| 5.969305
| 14.796327
| 5.480097
| 0
| 0
| 13.847474
| 12.338728
| 0
| 0
| 19.902855
| 11.876485
| 0
| 5.480097
| 11.835812
| 20.268296
| 0
| 0
| 0
| 0
| 5.480097
| 0
| 0
| 0
| 22.190265
| 9.589074
| 11.835812
| 20.268296
| 0
| 0
| 0
| 0
| 86.63
| 17.794391
| 9.589074
| 0
| 12.338728
| 0
| 0
| 5.480097
| 13.847474
| 0
| 0
| 10.31378
| 0
| 0
| 21.21037
| 16.755812
| 1.331991
| -3.134398
| 0
| 0.223935
| 3.61229
| 0
| 0.714286
| 12
| 3
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 5
| 4
| 0
| 0
| 0
| 0
| 0.2387
| 40.51
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)CC(C(=O)NO)C(=O)O
|
1,561
| 10.340662
| 10.340662
| 0.394676
| -1.162922
| 0.514063
| 244.375
| 216.151
| 244.203845
| 102
| 0
| 0.332015
| -0.479328
| 0.479328
| 0.332015
| 0.882353
| 1.294118
| 1.705882
| 16.399196
| 10.047591
| 2.107642
| -2.046108
| 2.114378
| -2.183177
| 5.712378
| -0.146484
| 2.307606
| 3.05827
| 180.306136
| 12.932875
| 11.1582
| 11.1582
| 8.180739
| 7.08996
| 7.08996
| 4.824691
| 4.824691
| 3.116175
| 3.116175
| 1.948599
| 1.948599
| -0.57
| 4,760.590454
| 16.43
| 11.902096
| 11.689235
| 105.233488
| 10.213055
| 0
| 6.103966
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 71.131953
| 6.420822
| 0
| 0
| 15.007592
| 5.969305
| 0
| 0
| 0
| 83.656741
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 22.286326
| 4.794537
| 0
| 77.552775
| 0
| 0
| 0
| 0
| 57.53
| 12.073272
| 4.794537
| 0
| 0
| 6.420822
| 12.841643
| 51.366573
| 0
| 0
| 6.923737
| 10.213055
| 0
| 0
| 10.340662
| 17.525578
| 0
| -1.096367
| 0
| 11.5024
| 2.227726
| 0
| 0.928571
| 17
| 2
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 3
| 12
| 0
| 0
| 0
| 0
| 3.7429
| 70.1036
| 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
| 8
| 0
|
CCCCCCCCCCCCC(C(=O)O)O
|
1,562
| 10.759955
| 10.759955
| 0.288912
| -4.31515
| 0.683274
| 265.718
| 253.622
| 265.017557
| 90
| 0
| 0.267616
| -0.382666
| 0.382666
| 0.267616
| 1.3125
| 1.8125
| 2.1875
| 35.495692
| 9.961455
| 2.325279
| -2.249713
| 2.229618
| -2.409206
| 7.853634
| 0.068567
| 2.156692
| 3.094126
| 458.902259
| 12.397341
| 8.298101
| 9.870527
| 7.266786
| 4.403894
| 6.391024
| 3.468854
| 5.357793
| 2.140438
| 3.234777
| 1.321986
| 2.335991
| -0.66
| 2,251.586726
| 13.405189
| 4.684455
| 3.428822
| 98.592256
| 10.840195
| 11.353904
| 0
| 0
| 10.118127
| 0
| 4.55275
| 0
| 8.417797
| 0
| 23.733674
| 17.696186
| 11.56739
| 0
| 18.077074
| 21.719067
| 0
| 0
| 5.733667
| 5.601051
| 12.29761
| 34.851553
| 0
| 0
| 5.733667
| 0
| 0
| 11.60094
| 30.374684
| 15.719178
| 0
| 5.563451
| 24.265468
| 5.022633
| 0
| 0
| 100.62
| 21.472031
| 13.524324
| 0
| 12.108208
| 5.022633
| 0
| 24.265468
| 0
| 0
| 0
| 21.887357
| 30.250801
| 5.657526
| 0
| 10.464291
| 3.807287
| -0.849075
| 5.920408
| 0
| -0.324978
| -4.31515
| 0.333333
| 16
| 4
| 5
| 0
| 0
| 0
| 1
| 0
| 1
| 4
| 3
| 7
| 4
| 0
| 0
| 0
| 1
| 0.3741
| 60.8188
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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(=CC=C1C(CN)(CS(=O)(=O)O)O)Cl
|
1,563
| 10.36737
| 10.36737
| 0.272955
| -0.706713
| 0.608403
| 243.332
| 226.196
| 243.104148
| 90
| 0
| 0.30284
| -0.48123
| 0.48123
| 0.30284
| 1.625
| 2.4375
| 3.1875
| 32.166633
| 10.030183
| 2.394546
| -2.133197
| 2.345332
| -2.376229
| 7.998427
| -0.136652
| 2.721549
| 1.722823
| 308.439267
| 11.543606
| 9.055859
| 9.872355
| 7.664704
| 5.597981
| 6.646736
| 4.267068
| 5.539234
| 3.033749
| 4.528021
| 2.247362
| 3.76345
| -0.91
| 5,794.178597
| 11.571753
| 4.947649
| 2.607199
| 98.876009
| 16.156983
| 0
| 5.959555
| 0
| 0
| 5.969305
| 4.794537
| 4.992405
| 11.761885
| 0
| 6.420822
| 12.841643
| 17.423613
| 12.083682
| 9.901065
| 23.690745
| 0
| 5.316789
| 10.726072
| 43.016906
| 5.752854
| 0
| 0
| 0
| 11.050456
| 0
| 0
| 11.761885
| 40.121861
| 4.794537
| 0
| 25.683286
| 4.992405
| 0
| 0
| 0
| 87.71
| 5.969305
| 4.794537
| 0
| 6.420822
| 23.293174
| 25.015318
| 0
| 0
| 11.761885
| 10.309193
| 10.840195
| 0
| 1.922707
| 14.759294
| 12.210801
| 5.633699
| 0.908278
| 0.698428
| 3.033461
| 0
| 0
| 0.8
| 16
| 4
| 5
| 0
| 2
| 2
| 0
| 0
| 0
| 5
| 3
| 6
| 5
| 0
| 1
| 1
| 2
| 0.4019
| 64.6839
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 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
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
C1C2C(C(S1)CCCCC(=O)O)N=C(N2)N
|
1,564
| 12.774566
| 12.774566
| 0.063944
| -1.168152
| 0.196752
| 518.567
| 484.295
| 518.237664
| 202
| 0
| 0.329985
| -0.468994
| 0.468994
| 0.329985
| 0.945946
| 1.594595
| 2.135135
| 16.526054
| 10.020744
| 2.266207
| -2.224757
| 2.078244
| -2.540528
| 5.974704
| -0.141176
| 2.867588
| 2.774892
| 1,004.448984
| 27.957455
| 21.367916
| 21.367916
| 17.458835
| 11.565022
| 11.565022
| 8.489179
| 8.489179
| 5.078981
| 5.078981
| 3.108881
| 3.108881
| -4.22
| 56,530,726.024715
| 30.810506
| 15.708677
| 11.844581
| 214.861401
| 31.157759
| 12.083682
| 0
| 17.721539
| 5.90718
| 11.938611
| 23.972686
| 4.794537
| 0
| 0
| 25.980209
| 42.531755
| 18.060293
| 20.764351
| 38.240949
| 41.64335
| 0
| 15.950366
| 11.651574
| 45.193621
| 20.764351
| 41.468391
| 0
| 0
| 21.684033
| 0
| 0
| 0
| 68.415363
| 33.446412
| 5.917906
| 49.031379
| 30.341488
| 0
| 6.07602
| 0
| 182.99
| 54.195768
| 28.767223
| 0
| 24.323001
| 11.984273
| 0
| 38.504369
| 12.132734
| 13.847474
| 25.424092
| 5.733667
| 9.095783
| 0
| 72.078561
| 7.416403
| 6.296605
| -3.678146
| 4.111924
| 2.798103
| 3.261759
| 2.452341
| 0.44
| 37
| 5
| 12
| 0
| 0
| 0
| 1
| 0
| 1
| 8
| 4
| 12
| 14
| 0
| 0
| 0
| 1
| 0.0568
| 133.586
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 6
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CC(C)CC(C(=O)N)NC(=O)C(CCC(=O)OC)NC(=O)CNC(=O)C1=CC=C(C=C1)C=CC(=O)OC
|
1,565
| 7.798611
| 7.798611
| 0.183642
| 0.183642
| 0.419854
| 78.136
| 72.088
| 78.013936
| 26
| 0
| 0.051871
| -0.395528
| 0.395528
| 0.051871
| 1.75
| 2
| 2
| 32.116866
| 10.887066
| 1.573661
| -1.68591
| 1.612283
| -1.759261
| 7.797683
| 0.322728
| 1.370951
| 1.974745
| 8
| 3.414214
| 2.308641
| 3.203068
| 1.914214
| 1.132456
| 1.764911
| 0.447214
| 0.894427
| 0.1
| 0.3
| 0
| 0
| 0.31
| 6.854753
| 4.31
| 3.31
| 2.31
| 31.053494
| 5.106527
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 12.628789
| 0
| 0
| 0
| 5.752854
| 6.606882
| 5.106527
| 12.628789
| 0
| 0
| 0
| 0
| 12.359736
| 0
| 0
| 0
| 0
| 0
| 0
| 12.628789
| 17.466263
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 20.23
| 0
| 0
| 0
| 6.606882
| 5.752854
| 0
| 0
| 0
| 0
| 12.628789
| 5.106527
| 0
| 3.670525
| 0
| 7.798611
| 0
| 0.569444
| 0
| 0
| 0.183642
| 0
| 1
| 4
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 2
| 1
| 0
| 0
| 0
| 0
| -0.0915
| 20.9388
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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(CS)O
|
1,566
| 3.959228
| 3.959228
| 0.444074
| 0.444074
| 0.430015
| 152.182
| 148.15
| 152.015667
| 50
| 0
| 0.186097
| -0.341949
| 0.341949
| 0.186097
| 1.4
| 2.3
| 3.2
| 32.11693
| 10.569607
| 1.95524
| -1.86121
| 2.045527
| -1.817856
| 7.796257
| 1.001635
| 2.333876
| 2.860782
| 355.175437
| 6.974691
| 4.943555
| 5.837982
| 4.860173
| 2.711782
| 3.158996
| 1.809821
| 2.209821
| 1.16281
| 1.37828
| 0.727022
| 0.879478
| -1.1
| 357.083
| 5.667269
| 1.946685
| 0.74963
| 62.136239
| 4.983979
| 5.516701
| 10.803614
| 0
| 0
| 0
| 0
| 14.951936
| 0
| 12.628789
| 0
| 0
| 0
| 12.524164
| 0
| 23.792667
| 0
| 19.935914
| 0
| 5.156436
| 0
| 12.524164
| 0
| 0
| 0
| 0
| 0
| 12.628789
| 19.935914
| 0
| 0
| 0
| 17.6806
| 0
| 11.163878
| 0
| 54.46
| 0
| 0
| 0
| 0
| 10.803614
| 5.516701
| 0
| 12.524164
| 0
| 32.564703
| 0
| 0
| 3.959228
| 14.608426
| 0.444074
| 1.484074
| 0
| 0
| 3.22642
| 0
| 0
| 0
| 10
| 1
| 4
| 0
| 0
| 0
| 0
| 2
| 2
| 4
| 2
| 5
| 0
| 0
| 0
| 0
| 2
| 0.6416
| 38.9357
| 0
| 0
| 0
| 0
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 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=C2C(=NC(=N1)S)N=CN2
|
1,567
| 10.431481
| 10.431481
| 0
| 0
| 0.172716
| 149.15
| 145.118
| 148.991129
| 42
| 0
| 1
| -0.709245
| 1
| 0.709245
| 1.444444
| 2.111111
| 2.444444
| null | null | null | null | null | null | null | null | 1.768177
| 0.000001
| 173.067798
| 5.983128
| 5.073111
| 7.889608
| 3.80453
| 2.157179
| 2.565427
| 1.364672
| 1.782948
| 0.788586
| 1.104613
| 0.412657
| 0.552082
| 0.17
| 72.495266
| 9.17
| 4.060864
| 2.492792
| 81.177761
| 17.836042
| 0
| 6.196844
| 0
| 0
| 29.557286
| 0
| 0
| 4.730408
| 0
| 6.066367
| 6.066367
| 6.066367
| 5.02596
| 34.287694
| 12.628789
| 0
| 0
| 0
| 5.02596
| 0
| 29.603198
| 0
| 0
| 34.287694
| 0
| 0
| 0
| 0
| 12.628789
| 5.207253
| 0
| 29.421905
| 0
| 0
| 0
| 26.94
| 0
| 5.207253
| 0
| 29.557286
| 9.756368
| 0
| 6.196844
| 18.199101
| 0
| 12.628789
| 0
| 0.648148
| 4.603704
| 0
| 10.743981
| 0
| 0
| 4.960185
| 1.377315
| 0
| 0
| 0
| 9
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 0
| 4
| 0
| 0
| 0
| 0
| 1
| -2.7702
| 31.033
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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=CC=[N+](C(=C1)[S-])[O-].[Na+]
|
1,568
| 8.731759
| 8.731759
| 0.423611
| 0.423611
| 0.421279
| 127.168
| 122.128
| 127.009185
| 42
| 0
| 0.141818
| -0.427622
| 0.427622
| 0.141818
| 1.5
| 2.25
| 2.625
| 32.091994
| 10.510674
| 1.774606
| -1.903304
| 1.861831
| -1.88731
| 7.710765
| 0.180163
| 1.768177
| 3.346607
| 229.870321
| 5.983128
| 4.112077
| 4.928573
| 3.80453
| 2.174605
| 2.582853
| 1.383445
| 1.801722
| 0.802982
| 1.126123
| 0.418915
| 0.55834
| -0.83
| 72.495266
| 5.30947
| 1.961226
| 0.869202
| 51.968075
| 5.207253
| 4.640589
| 0
| 0
| 0
| 0
| 0
| 0
| 4.730408
| 0
| 18.284241
| 12.132734
| 6.196844
| 0
| 5.207253
| 12.217873
| 0
| 4.730408
| 0
| 0
| 0
| 29.036534
| 0
| 0
| 0
| 0
| 0
| 12.217873
| 9.937661
| 0
| 4.640589
| 0
| 24.395945
| 0
| 0
| 0
| 25.16
| 0
| 0
| 0
| 0
| 4.640589
| 4.730408
| 6.196844
| 18.199101
| 0
| 12.217873
| 5.207253
| 1.321759
| 4.666204
| 0
| 8.731759
| 0
| 0
| 5.125185
| 1.488426
| 0
| 0
| 0
| 8
| 1
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 1
| 3
| 0
| 0
| 0
| 0
| 1
| 1.45489
| 32.4505
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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=CC(=S)N(C=C1)O
|
1,569
| 12.172645
| 12.172645
| 0.022362
| -4.853789
| 0.119177
| 508.681
| 455.257
| 508.364124
| 204
| 0
| 0.265229
| -0.756246
| 0.756246
| 0.265229
| 0.911765
| 1.382353
| 1.794118
| 31.204464
| 10.043097
| 2.260269
| -2.324728
| 2.338825
| -2.446645
| 7.443133
| -0.872956
| 2.715236
| 3.932427
| 550.014182
| 25.874186
| 22.558398
| 23.452825
| 15.964657
| 13.286575
| 14.78202
| 10.559003
| 11.706933
| 5.927046
| 6.491602
| 4.125683
| 4.655181
| -0.5
| 8,430,211.088477
| 33.5
| 19.660494
| 23.251637
| 208.54422
| 28.847253
| 12.648723
| 0
| 5.90718
| 7.822697
| 0
| 9.359585
| 0
| 0
| 0
| 83.973597
| 6.420822
| 26.496197
| 27.246982
| 32.89005
| 13.729877
| 0
| 5.316789
| 0
| 115.443994
| 41.342326
| 0
| 0
| 0
| 10.2102
| 0
| 0
| 7.822697
| 68.833881
| 18.620196
| 0
| 103.236062
| 0
| 0
| 0
| 0
| 107.92
| 20.03063
| 14.252997
| 0
| 18.872758
| 17.448609
| 12.841643
| 77.738835
| 0
| 21.143016
| 12.240526
| 14.154022
| 21.935393
| 0
| 32.480409
| 2.87382
| 0
| -0.022362
| 0
| 16.089856
| 2.903434
| 2.37834
| 0.96
| 34
| 2
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 2
| 9
| 23
| 0
| 0
| 0
| 0
| 4.5411
| 136.3334
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 11
| 0
|
CCCCCCCCCCCCCCCC(=O)NCC(CC(C[N+](C)(C)C)OP(=O)(O)[O-])OC
|
1,570
| 12.182645
| 12.182645
| 0.010017
| -4.603789
| 0.099667
| 509.689
| 455.257
| 509.3714
| 204
| 0
| 0.469563
| -0.379519
| 0.469563
| 0.379519
| 0.852941
| 1.323529
| 1.735294
| 31.204464
| 10.043097
| 2.293727
| -2.304689
| 2.385071
| -2.443424
| 7.458562
| -0.872912
| 2.715236
| 3.932427
| 550.014182
| 25.874186
| 22.597363
| 23.491791
| 15.964657
| 13.304001
| 14.834297
| 10.581024
| 11.772996
| 5.931154
| 6.503924
| 4.131491
| 4.672607
| -0.5
| 8,430,211.088477
| 33.5
| 19.660494
| 23.251637
| 208.54422
| 24.323506
| 12.648723
| 0
| 5.90718
| 0
| 7.822697
| 9.318284
| 4.565048
| 0
| 0
| 83.973597
| 6.420822
| 26.496197
| 27.246982
| 32.89005
| 13.729877
| 0
| 5.316789
| 0
| 115.443994
| 41.342326
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 7.822697
| 73.727293
| 18.620196
| 0
| 103.236062
| 0
| 0
| 0
| 0
| 105.09
| 13.926664
| 19.146409
| 0
| 18.431968
| 23.993365
| 12.841643
| 77.738835
| 0
| 21.143016
| 12.240526
| 9.26061
| 22.205801
| 0
| 30.600139
| 2.889445
| 0
| -0.010017
| 0
| 16.282754
| 2.965578
| 2.705189
| 0.96
| 34
| 3
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 3
| 9
| 23
| 0
| 0
| 0
| 0
| 5.1731
| 138.5522
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 11
| 0
|
CCCCCCCCCCCCCCCC(=O)NCC(CC(C[N+](C)(C)C)OP(=O)(O)O)OC
|
1,571
| 10.43466
| 10.43466
| 0.116481
| -0.116481
| 0.832809
| 302.414
| 276.206
| 302.188195
| 120
| 0
| 0.16028
| -0.504248
| 0.504248
| 0.16028
| 1.181818
| 2
| 2.772727
| 16.474059
| 9.551783
| 2.539293
| -2.497015
| 2.607875
| -2.434423
| 5.48943
| -0.022606
| 2.817304
| 1.72447
| 596.588247
| 15.482763
| 13.509418
| 13.509418
| 10.541861
| 8.621671
| 8.621671
| 7.776028
| 7.776028
| 6.974249
| 6.974249
| 5.723357
| 5.723357
| -1.22
| 158,481.793814
| 14.377203
| 4.887576
| 1.841486
| 131.86017
| 14.949918
| 0
| 11.499024
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6.923737
| 84.953275
| 0
| 13.213764
| 14.949918
| 0
| 0
| 0
| 17.250803
| 57.470539
| 7.109798
| 23.259637
| 0
| 11.499024
| 4.736863
| 0
| 11.499024
| 0
| 23.426819
| 6.420822
| 17.250803
| 56.072654
| 12.132734
| 0
| 0
| 0
| 49.69
| 0
| 10.213055
| 0
| 17.268469
| 23.50323
| 25.683286
| 23.968546
| 7.109798
| 6.066367
| 12.990104
| 4.736863
| 5.324299
| 0
| 0
| 20.465133
| 2.801565
| 2.753982
| 3.969462
| 6.513438
| 2.304043
| 1.618078
| 0.684211
| 22
| 2
| 3
| 3
| 0
| 3
| 1
| 0
| 1
| 3
| 2
| 3
| 1
| 2
| 0
| 2
| 4
| 3.6178
| 85.2826
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 5
| 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
|
CC12CCC3C(C1CCC2O)CCC4=CC(=C(C=C34)OC)O
|
1,572
| 9.387034
| 9.387034
| 0.300714
| 0.300714
| 0.674346
| 190.246
| 176.134
| 190.110613
| 74
| 0
| 0.115838
| -0.507941
| 0.507941
| 0.115838
| 1.428571
| 2.214286
| 2.928571
| 16.254675
| 10.082064
| 2.069908
| -1.978442
| 2.252497
| -2.025982
| 5.854505
| 0.47591
| 2.445154
| 2.663055
| 459.500625
| 10.129392
| 8.170828
| 8.170828
| 6.719545
| 4.723442
| 4.723442
| 3.497115
| 3.497115
| 2.497443
| 2.497443
| 1.836872
| 1.836872
| -1.48
| 2,075.935731
| 9.089833
| 3.345988
| 1.355634
| 82.551179
| 15.824173
| 5.749512
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 43.651868
| 16.596853
| 0
| 5.106527
| 10.902925
| 0
| 4.983979
| 5.733667
| 13.344559
| 6.544756
| 29.456481
| 0
| 5.749512
| 5.733667
| 0
| 5.749512
| 0
| 16.635262
| 6.420822
| 6.923737
| 11.257379
| 18.199101
| 0
| 10.902925
| 0
| 62.04
| 0
| 5.106527
| 0
| 0
| 12.294268
| 23.017675
| 5.563451
| 12.132734
| 12.990104
| 4.983979
| 5.733667
| 0
| 0
| 3.272407
| 10.46384
| 8.942417
| 0.300714
| 5.353184
| 0.842546
| 2.658225
| 0
| 0.272727
| 14
| 4
| 3
| 0
| 0
| 0
| 1
| 1
| 2
| 2
| 3
| 3
| 2
| 0
| 0
| 0
| 2
| 1.68312
| 57.4589
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 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
| 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
|
CC1=C(C2=C(N1)C=CC(=C2)O)CCN
|
1,573
| 10.896876
| 10.896876
| 0.289352
| -2.567508
| 0.720976
| 207.254
| 198.182
| 207.0354
| 72
| 0
| 0.169951
| -0.254621
| 0.254621
| 0.169951
| 1.285714
| 2.071429
| 2.785714
| 32.178577
| 10.160761
| 2.028699
| -1.996836
| 2.176068
| -1.871625
| 7.723505
| 0.614929
| 2.157855
| 2.87917
| 553.050596
| 10.129392
| 7.597675
| 8.492102
| 6.681541
| 4.180603
| 5.358114
| 3.118636
| 4.114661
| 2.023088
| 2.777355
| 1.402064
| 1.969617
| -1.42
| 1,775.914738
| 9.147412
| 3.381073
| 1.483937
| 83.355013
| 0
| 0
| 10.704157
| 0
| 0
| 0
| 4.983979
| 8.417797
| 0
| 0
| 12.132734
| 24.619923
| 11.583068
| 10.412184
| 8.417797
| 21.607082
| 0
| 4.983979
| 0
| 11.819221
| 0
| 36.025763
| 0
| 0
| 0
| 0
| 0
| 0
| 13.401776
| 10.704157
| 6.923737
| 5.563451
| 35.357795
| 0
| 10.902925
| 0
| 47.03
| 10.704157
| 8.417797
| 0
| 4.895483
| 5.516701
| 10.949676
| 0
| 18.329578
| 19.056471
| 4.983979
| 0
| 21.793752
| 0
| 4.4075
| 0.862685
| 1.574062
| 0
| 7.072047
| 1.671296
| 1.926906
| -2.567508
| 0.1
| 14
| 0
| 3
| 0
| 0
| 0
| 1
| 1
| 2
| 3
| 1
| 4
| 1
| 0
| 0
| 0
| 2
| 1.51352
| 55.0608
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CC2=C(C(=CC=C2)S(=O)=O)N=C1
|
1,574
| 11.513194
| 11.513194
| 0.104259
| -0.104259
| 0.683665
| 163.22
| 150.116
| 163.099714
| 64
| 0
| 0.178929
| -0.310473
| 0.310473
| 0.178929
| 1.333333
| 1.916667
| 2.416667
| 16.139618
| 10.063751
| 2.107413
| -2.072867
| 2.017563
| -2.300828
| 5.992381
| 0.095481
| 2.167053
| 2.787152
| 255.800906
| 8.974691
| 7.37235
| 7.37235
| 5.753219
| 4.019508
| 4.019508
| 2.740639
| 2.740639
| 1.884603
| 1.884603
| 0.983514
| 0.983514
| -1.15
| 606.774939
| 8.942166
| 4.021826
| 1.920803
| 72.602556
| 5.316789
| 0
| 5.783245
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 30.331835
| 13.971409
| 5.563451
| 6.041841
| 4.794537
| 5.783245
| 0
| 5.316789
| 0
| 12.965578
| 7.047672
| 35.895287
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 18.872758
| 0
| 0
| 17.281726
| 30.331835
| 0
| 0
| 0
| 29.1
| 0
| 4.794537
| 0
| 11.825086
| 0
| 5.563451
| 0
| 7.047672
| 37.255573
| 5.316789
| 0
| 0
| 0
| 11.513194
| 2.91363
| 0.763287
| 0.13713
| 9.199703
| 0
| 1.856481
| 1.783241
| 0.3
| 12
| 1
| 2
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 1
| 2
| 3
| 0
| 0
| 0
| 1
| 1.4772
| 49.2942
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C(=O)C1=CC=CC=C1)NC
|
1,575
| 9.683736
| 9.683736
| 0.265396
| 0.265396
| 0.609593
| 278.129
| 268.049
| 276.997101
| 80
| 0
| 0.192377
| -0.50675
| 0.50675
| 0.192377
| 1.25
| 2.0625
| 2.875
| 79.918731
| 10.159178
| 2.116938
| -1.975529
| 2.358995
| -2.252518
| 9.104436
| -0.669765
| 2.61185
| 2.573485
| 702.117901
| 11.284093
| 8.659143
| 10.24514
| 7.664704
| 4.947568
| 5.740566
| 3.883888
| 4.676886
| 2.759501
| 3.562238
| 1.993347
| 2.552682
| -1.55
| 7,281.839029
| 9.660078
| 3.218736
| 1.228529
| 100.460236
| 10.090506
| 18.313885
| 12.393687
| 0
| 0
| 0
| 0
| 4.5671
| 0
| 0
| 0
| 28.062678
| 22.355516
| 4.47272
| 9.673627
| 37.735794
| 0
| 4.983979
| 7.047672
| 0
| 0
| 35.065508
| 0
| 5.749512
| 4.5671
| 0
| 5.749512
| 15.929944
| 10.090506
| 7.047672
| 0
| 0
| 35.065508
| 0
| 21.80585
| 0
| 39.9
| 0
| 5.106527
| 0
| 5.749512
| 0
| 26.278569
| 0
| 6.066367
| 36.141193
| 20.913922
| 0
| 2.732379
| 3.422766
| 3.324907
| 11.814731
| 2.080718
| 0.265396
| 5.606736
| 4.018772
| 0
| 1.983595
| 0.083333
| 16
| 2
| 3
| 0
| 0
| 0
| 1
| 2
| 3
| 1
| 2
| 4
| 0
| 0
| 0
| 0
| 3
| 2.6137
| 66.3455
| 0
| 0
| 0
| 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
| 1
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C[N+]1=CC2=C(C=C1)C3=C(N2)C=CC(=C3Br)O
|
1,576
| 9.683736
| 9.683736
| 0.265396
| 0.265396
| 0.609593
| 278.129
| 268.049
| 276.997101
| 80
| 0
| 0.192376
| -0.50675
| 0.50675
| 0.192376
| 1.25
| 2.0625
| 2.875
| 79.918731
| 10.160024
| 2.092327
| -1.95996
| 2.323894
| -2.25246
| 9.103479
| -0.669765
| 2.554078
| 2.508563
| 702.867901
| 11.284093
| 8.659143
| 10.24514
| 7.647867
| 4.941585
| 5.734583
| 3.91186
| 4.766197
| 2.745737
| 3.380894
| 1.965738
| 2.309117
| -1.55
| 6,880.685419
| 9.660078
| 3.218736
| 1.298817
| 100.460236
| 10.090506
| 18.313885
| 12.393687
| 0
| 0
| 0
| 0
| 4.5671
| 0
| 0
| 0
| 28.062678
| 22.355516
| 4.47272
| 9.673627
| 37.735794
| 0
| 4.983979
| 7.047672
| 0
| 0
| 35.065508
| 0
| 5.749512
| 4.5671
| 0
| 5.749512
| 15.929944
| 10.090506
| 7.047672
| 0
| 0
| 35.065508
| 0
| 21.80585
| 0
| 39.9
| 0
| 5.106527
| 0
| 5.749512
| 4.47272
| 21.80585
| 0
| 6.066367
| 36.141193
| 20.913922
| 0
| 2.69724
| 3.312823
| 3.324907
| 11.84318
| 2.086458
| 0.265396
| 5.712726
| 4.022809
| 0
| 1.98446
| 0.083333
| 16
| 2
| 3
| 0
| 0
| 0
| 1
| 2
| 3
| 1
| 2
| 4
| 0
| 0
| 0
| 0
| 3
| 2.6137
| 66.3455
| 0
| 0
| 0
| 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
| 1
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C[N+]1=CC2=C(C=C1)C3=CC(=C(C=C3N2)Br)O
|
1,577
| 11.347175
| 11.347175
| 0.078811
| -5.861293
| 0.208435
| 470.273
| 456.161
| 469.995307
| 162
| 0
| 0.271368
| -0.789509
| 0.789509
| 0.271368
| 1.310345
| 2
| 2.62069
| 32.166431
| 10.128382
| 2.445738
| -2.350428
| 2.503903
| -2.337804
| 7.97996
| -0.339424
| 3.134894
| 1.796815
| 999.81756
| 21.560113
| 14.423152
| 17.028503
| 13.415634
| 7.662604
| 11.808536
| 5.737724
| 9.211372
| 3.818728
| 6.43175
| 2.602579
| 4.467826
| -1.16
| 1,974,419.215828
| 22.523538
| 8.168339
| 4.950273
| 166.248992
| 44.452615
| 23.8286
| 22.849378
| 0
| 7.822697
| 0
| 13.442779
| 14.951936
| 0
| 0
| 11.761885
| 6.255769
| 0
| 20.756899
| 47.594628
| 44.38902
| 0
| 19.519035
| 0
| 29.696237
| 18.596319
| 6.32732
| 0
| 0
| 20.413902
| 5.817863
| 0
| 27.407279
| 60.90664
| 22.701338
| 0
| 6.227901
| 11.483757
| 0
| 11.163878
| 0
| 241.09
| 46.792077
| 34.023386
| 0
| 16.981741
| 5.156436
| 0
| 22.656305
| 6.255769
| 0
| 23.786314
| 10.47053
| 36.018476
| 1.199973
| 44.452358
| 20.724983
| 6.218831
| 0.078811
| 0
| -2.933635
| -0.935199
| -11.380152
| 0.545455
| 29
| 4
| 15
| 0
| 1
| 1
| 0
| 2
| 2
| 16
| 3
| 18
| 7
| 0
| 1
| 1
| 3
| -2.9201
| 89.69
| 0
| 2
| 2
| 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
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CSC1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])[O-])O)O)N
|
1,578
| 11.538286
| 11.538286
| 0.09891
| -5.298793
| 0.160323
| 473.297
| 456.161
| 473.017136
| 162
| 0
| 0.480704
| -0.387419
| 0.480704
| 0.387419
| 1.275862
| 1.965517
| 2.586207
| 32.166431
| 10.128382
| 2.45623
| -2.173819
| 2.573226
| -2.332421
| 7.979962
| -0.050316
| 3.134894
| 1.796815
| 999.81756
| 21.560113
| 14.540048
| 17.145399
| 13.415634
| 7.714882
| 11.965368
| 5.80243
| 9.405488
| 3.833303
| 6.532742
| 2.61742
| 4.583976
| -1.16
| 1,974,419.215828
| 22.523538
| 8.168339
| 4.950273
| 166.248992
| 35.36382
| 23.8286
| 22.849378
| 0
| 0
| 15.645394
| 9.090847
| 24.082032
| 4.310631
| 0
| 11.761885
| 6.255769
| 0
| 12.934202
| 47.594628
| 44.38902
| 0
| 19.519035
| 0
| 29.696237
| 18.596319
| 6.32732
| 0
| 0
| 5.733667
| 5.817863
| 0
| 27.407279
| 75.586875
| 22.701338
| 0
| 6.227901
| 11.483757
| 0
| 11.163878
| 0
| 232.6
| 46.792077
| 24.236563
| 0
| 16.981741
| 5.156436
| 0
| 22.656305
| 6.255769
| 0
| 23.786314
| 20.257354
| 37.090906
| 1.217121
| 38.842666
| 20.825806
| 6.288743
| 0.09891
| 0
| -2.659912
| -0.817144
| -10.442652
| 0.545455
| 29
| 7
| 15
| 0
| 1
| 1
| 0
| 2
| 2
| 13
| 6
| 18
| 7
| 0
| 1
| 1
| 3
| -1.0241
| 96.3464
| 0
| 2
| 2
| 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
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CSC1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
|
1,579
| 11.659243
| 11.659243
| 0.032804
| -6.147751
| 0.155631
| 549.244
| 535.132
| 548.954361
| 186
| 0
| 0.277775
| -0.789509
| 0.789509
| 0.277775
| 1.151515
| 1.818182
| 2.424242
| 32.166434
| 10.128382
| 2.447313
| -2.372119
| 2.601271
| -2.33707
| 7.979977
| -0.338933
| 3.190464
| 1.731744
| 1,174.295993
| 24.76722
| 16.09511
| 19.594888
| 15.122741
| 8.392901
| 13.999426
| 6.266588
| 11.287859
| 4.018728
| 8.23175
| 2.73996
| 5.972588
| -1.01
| 9,626,913.454532
| 26.592249
| 9.56198
| 6.360537
| 187.706381
| 49.346027
| 23.8286
| 22.849378
| 0
| 15.645394
| 0
| 18.007828
| 19.262567
| 0
| 0
| 11.761885
| 6.255769
| 0
| 20.756899
| 61.363719
| 52.211717
| 0
| 19.519035
| 0
| 29.696237
| 18.596319
| 6.32732
| 0
| 0
| 25.307314
| 5.817863
| 0
| 35.229976
| 60.90664
| 31.577018
| 0
| 6.227901
| 11.483757
| 0
| 11.163878
| 0
| 290.45
| 54.614774
| 43.481846
| 0
| 22.138177
| 0
| 11.761885
| 10.89442
| 6.255769
| 0
| 28.096945
| 10.47053
| 50.530339
| 1.161851
| 55.740786
| 20.806432
| 6.103728
| 0.032804
| 0
| -3.439869
| -1.081617
| -18.104454
| 0.545455
| 33
| 4
| 18
| 0
| 1
| 1
| 0
| 2
| 2
| 19
| 3
| 22
| 9
| 0
| 1
| 1
| 3
| -3.4351
| 98.3815
| 0
| 2
| 2
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CSC1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O)N
|
1,580
| 11.85117
| 11.85117
| 0.055874
| -5.710251
| 0.11237
| 553.276
| 535.132
| 552.983467
| 186
| 0
| 0.489543
| -0.387419
| 0.489543
| 0.387419
| 1.121212
| 1.787879
| 2.393939
| 32.166434
| 10.128382
| 2.465769
| -2.187557
| 2.65923
| -2.332466
| 7.97998
| -0.050309
| 3.190464
| 1.731744
| 1,174.295993
| 24.76722
| 16.250971
| 19.75075
| 15.122741
| 8.462604
| 14.208536
| 6.352635
| 11.546002
| 4.039666
| 8.390009
| 2.762719
| 6.159992
| -1.01
| 9,626,913.454532
| 26.592249
| 9.56198
| 6.360537
| 187.706381
| 40.257232
| 23.8286
| 22.849378
| 0
| 0
| 23.468091
| 9.090847
| 28.64708
| 8.621263
| 0
| 11.761885
| 6.255769
| 0
| 12.934202
| 61.363719
| 52.211717
| 0
| 19.519035
| 0
| 29.696237
| 18.596319
| 6.32732
| 0
| 0
| 5.733667
| 5.817863
| 0
| 35.229976
| 80.480287
| 31.577018
| 0
| 6.227901
| 11.483757
| 0
| 11.163878
| 0
| 279.13
| 54.614774
| 28.801611
| 0
| 16.981741
| 5.156436
| 0
| 22.656305
| 6.255769
| 0
| 28.096945
| 25.150765
| 52.206408
| 1.18171
| 48.016314
| 20.918299
| 6.18318
| 0.055874
| 0
| -3.143075
| -0.96009
| -16.708621
| 0.545455
| 33
| 8
| 18
| 0
| 1
| 1
| 0
| 2
| 2
| 15
| 7
| 22
| 9
| 0
| 1
| 1
| 3
| -0.9071
| 107.2567
| 0
| 2
| 2
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CSC1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
|
1,581
| 12.871938
| 12.871938
| 0.282895
| -1.322987
| 0.511862
| 378.34
| 364.228
| 378.085186
| 140
| 0
| 0.424161
| -0.477636
| 0.477636
| 0.424161
| 0.892857
| 1.428571
| 1.892857
| 16.633492
| 10.163851
| 2.250794
| -2.217396
| 2.311532
| -2.288601
| 5.972534
| -0.385199
| 2.69494
| 1.993162
| 981.88061
| 20.095647
| 14.388436
| 14.388436
| 13.469234
| 8.10908
| 8.10908
| 5.619244
| 5.619244
| 3.811212
| 3.811212
| 2.533119
| 2.533119
| -4.2
| 2,094,507.743431
| 18.586912
| 8.001146
| 3.960441
| 158.919108
| 9.84339
| 0
| 0
| 5.749512
| 0
| 17.749932
| 10.114318
| 14.488984
| 0
| 0
| 36.398202
| 36.398202
| 6.066367
| 21.861535
| 24.355776
| 29.124704
| 0
| 0
| 0
| 0
| 4.89991
| 94.540542
| 0
| 5.749512
| 9.636773
| 21.856696
| 5.749512
| 0
| 22.092384
| 0
| 10.114318
| 10.357989
| 78.862772
| 0
| 0
| 0
| 109.98
| 22.673243
| 19.703393
| 0
| 11.312963
| 11.374773
| 18.199101
| 4.89991
| 60.663671
| 0
| 0
| 9.84339
| 5.264933
| 0
| 35.67407
| 20.306433
| 0.107237
| -1.673114
| 20.358799
| -0.87169
| 0
| 0
| 0
| 28
| 1
| 8
| 0
| 0
| 0
| 3
| 0
| 3
| 5
| 1
| 8
| 5
| 0
| 0
| 0
| 3
| 4.6301
| 101.1027
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C(C=C1)N(C2=CC=CC=C2)C(=O)OC3=C(C=C(C=C3)C(=O)O)[N+](=O)[O-]
|
1,582
| 12.294745
| 12.294745
| 0.15636
| -0.228461
| 0.787232
| 266.3
| 252.188
| 266.105528
| 100
| 0
| 0.272605
| -0.267398
| 0.272605
| 0.267398
| 0.85
| 1.5
| 2.25
| 16.150131
| 10.140812
| 2.056953
| -2.066811
| 2.035512
| -2.299566
| 5.79622
| 0.576504
| 2.504876
| 1.985841
| 847.475026
| 13.949383
| 10.874076
| 10.874076
| 9.75402
| 6.513277
| 6.513277
| 4.6789
| 4.6789
| 3.350665
| 3.350665
| 2.289611
| 2.289611
| -2.62
| 55,097.251263
| 12.415666
| 5.168442
| 2.276122
| 114.840811
| 0
| 0
| 0
| 0
| 11.118534
| 0
| 14.687756
| 4.681803
| 0
| 0
| 42.464569
| 24.117007
| 6.544756
| 10.772448
| 0
| 10.772448
| 0
| 9.780485
| 0
| 12.965578
| 0
| 80.868363
| 0
| 0
| 11.118534
| 0
| 0
| 0
| 9.780485
| 12.965578
| 0
| 5.563451
| 64.186378
| 0
| 10.772448
| 0
| 54.86
| 0
| 9.589074
| 0
| 11.118534
| 23.738026
| 5.563451
| 4.681803
| 24.265468
| 30.331835
| 5.098682
| 0
| 1.386574
| 0
| 24.242555
| 3.538149
| 0.747963
| 0
| 16.753461
| 0.7034
| 0.461231
| 0
| 0.125
| 20
| 1
| 4
| 0
| 0
| 0
| 2
| 1
| 3
| 3
| 1
| 4
| 3
| 0
| 0
| 0
| 3
| 1.9325
| 78.9747
| 0
| 0
| 0
| 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
| 2
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C(C=C1)CCN2C(=O)C3=CC=CC=C3C(=O)N2
|
1,583
| 10.239065
| 10.239065
| 0.165671
| -1.244192
| 0.425409
| 358.358
| 340.214
| 358.138953
| 136
| 0
| 0.230809
| -0.393567
| 0.393567
| 0.230809
| 1.153846
| 1.923077
| 2.615385
| 16.562557
| 10.128431
| 2.435757
| -2.164698
| 2.320084
| -2.326434
| 5.829978
| -0.051059
| 3.17927
| 1.726988
| 917.748897
| 18.258784
| 13.596703
| 13.596703
| 12.579719
| 8.027875
| 8.027875
| 5.976389
| 5.976389
| 4.26963
| 4.26963
| 2.940912
| 2.940912
| -2.79
| 1,366,361.102858
| 16.666262
| 6.498845
| 2.741865
| 147.453116
| 31.106901
| 23.8286
| 17.692941
| 5.948339
| 0
| 0
| 4.5671
| 4.983979
| 9.967957
| 0
| 18.199101
| 12.132734
| 5.687386
| 12.934202
| 20.056445
| 28.617466
| 0
| 19.519035
| 0
| 24.5398
| 17.657338
| 36.659155
| 0
| 0
| 11.050456
| 17.453588
| 0
| 0
| 59.757399
| 4.736863
| 0
| 6.227901
| 36.659155
| 0
| 11.163878
| 0
| 151.57
| 31.146682
| 15.319582
| 0
| 11.766202
| 11.163878
| 5.687386
| 10.89442
| 0
| 30.331835
| 20.268724
| 10.47053
| 7.00233
| 0
| 12.769123
| 32.510227
| 7.448238
| 0.424646
| 9.335093
| -2.905622
| -0.417369
| 0
| 0.3125
| 26
| 6
| 10
| 0
| 1
| 1
| 1
| 2
| 3
| 10
| 5
| 10
| 4
| 0
| 1
| 1
| 4
| -0.2364
| 92.4695
| 0
| 3
| 3
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C(C=C1)NC2=NC(=C3C(=N2)N(C=N3)C4C(C(C(O4)CO)O)O)N
|
1,584
| 10.345833
| 10.345833
| 0.175926
| -0.175926
| 0.383072
| 128.156
| 124.124
| 128.004434
| 42
| 0
| 0.25096
| -0.301697
| 0.301697
| 0.25096
| 1.75
| 2.5
| 2.875
| 32.11693
| 10.675297
| 1.810241
| -1.826087
| 1.853714
| -2.030042
| 7.796173
| 0.94339
| 1.642371
| 3.277417
| 231.479961
| 5.983128
| 3.957376
| 4.851803
| 3.787694
| 2.031545
| 2.478759
| 1.257695
| 1.681302
| 0.657734
| 0.885007
| 0.359701
| 0.53656
| -0.77
| 64.052487
| 5.368313
| 2.000267
| 1.098447
| 51.187288
| 4.983979
| 0
| 5.156436
| 0
| 5.559267
| 0
| 4.794537
| 4.983979
| 0
| 12.628789
| 0
| 0
| 12.263211
| 0
| 0
| 12.628789
| 0
| 9.967957
| 0
| 5.156436
| 0
| 22.617015
| 0
| 0
| 5.559267
| 0
| 0
| 12.628789
| 9.967957
| 0
| 0
| 0
| 22.214184
| 0
| 0
| 0
| 45.75
| 0
| 4.794537
| 0
| 5.559267
| 5.156436
| 0
| 12.263211
| 0
| 0
| 22.596746
| 0
| 0
| 3.787438
| 16.362145
| 0.344907
| -0.175926
| 0
| 1.333056
| 1.403935
| 0
| 0
| 0
| 8
| 1
| 3
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 2
| 4
| 0
| 0
| 0
| 0
| 1
| 0.0586
| 32.1097
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 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
| 0
|
C1=CN=C(NC1=O)S
|
1,585
| 12.932832
| 12.932832
| 0.145288
| -1.100526
| 0.360739
| 448.564
| 412.276
| 448.26857
| 178
| 0
| 0.242933
| -0.493586
| 0.493586
| 0.242933
| 1.25
| 1.96875
| 2.625
| 16.476837
| 9.995169
| 2.280074
| -2.270404
| 2.154492
| -2.55202
| 5.913698
| -0.131692
| 2.734276
| 2.184008
| 753.25857
| 23.509861
| 18.933213
| 18.933213
| 15.240091
| 11.228232
| 11.228232
| 8.659702
| 8.659702
| 5.296947
| 5.296947
| 3.424921
| 3.424921
| -2.65
| 7,694,132.417293
| 25.609249
| 13.025087
| 9.23345
| 189.01141
| 31.527424
| 11.791353
| 0
| 17.721539
| 0
| 0
| 14.383612
| 0
| 0
| 0
| 25.980209
| 49.421313
| 12.965578
| 25.173511
| 24.227002
| 17.721539
| 0
| 15.950366
| 11.651574
| 64.139231
| 19.696395
| 29.82892
| 0
| 5.749512
| 26.420896
| 0
| 5.749512
| 0
| 60.712109
| 20.804433
| 5.917906
| 45.094212
| 24.265468
| 0
| 0
| 0
| 142.78
| 30.002008
| 19.490139
| 0
| 18.748823
| 37.660699
| 18.52903
| 0
| 0
| 24.265468
| 29.79784
| 10.47053
| 5.658773
| 0
| 36.673735
| 19.421966
| 6.198663
| -0.392188
| 5.706214
| 0.752824
| 5.64668
| 0
| 0.608696
| 32
| 6
| 9
| 0
| 2
| 2
| 1
| 0
| 1
| 6
| 5
| 9
| 8
| 0
| 0
| 0
| 3
| 0.2433
| 120.8793
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 12
| 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
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CC(C)CCNCC(C1CC2=CC=C(C=C2)OCCCC(=O)NC(C(=O)N1)CC(=O)N)O
|
1,586
| 10.352659
| 10.352659
| 0.053717
| -0.863147
| 0.200908
| 366.454
| 336.214
| 366.204239
| 146
| 0
| 0.302841
| -0.48123
| 0.48123
| 0.302841
| 0.730769
| 1.307692
| 1.923077
| 16.368339
| 10.126131
| 2.008811
| -2.018135
| 2.035995
| -2.032088
| 5.663453
| -0.137727
| 2.560583
| 3.804875
| 504.430796
| 19.62311
| 15.035708
| 15.035708
| 12.413591
| 8.878626
| 8.878626
| 5.92199
| 5.92199
| 3.446061
| 3.446061
| 2.04225
| 2.04225
| -2.18
| 292,794.956442
| 23.82
| 16.297187
| 18.162888
| 154.414718
| 20.42611
| 0
| 0
| 0
| 0
| 11.938611
| 9.589074
| 0
| 0
| 0
| 48.608161
| 38.52493
| 12.841643
| 12.207933
| 30.015184
| 11.938611
| 0
| 0
| 0
| 63.574506
| 0
| 48.608161
| 0
| 0
| 0
| 0
| 0
| 0
| 44.572653
| 9.589074
| 0
| 51.366573
| 48.608161
| 0
| 0
| 0
| 115.06
| 24.146543
| 19.802129
| 0
| 12.841643
| 25.683286
| 12.841643
| 0
| 36.456121
| 12.15204
| 0
| 10.213055
| 0
| 0
| 20.693449
| 36.362827
| 0
| -1.636171
| 0
| 16.579895
| 0
| 0
| 0.5
| 26
| 4
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 6
| 15
| 0
| 0
| 0
| 0
| 3.223
| 100.7812
| 2
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 2
| 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
|
C(CCC(=O)O)CC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O
|
1,587
| 10.353037
| 10.353037
| 0.067928
| -0.850637
| 0.20617
| 352.471
| 320.215
| 352.224974
| 142
| 0
| 0.302841
| -0.48123
| 0.48123
| 0.302841
| 0.84
| 1.52
| 2.16
| 16.365346
| 10.126435
| 2.007836
| -2.018161
| 2.033266
| -2.032087
| 5.660472
| -0.136703
| 2.564578
| 3.785403
| 437.367467
| 18.752866
| 14.834566
| 14.834566
| 12.057749
| 8.91357
| 8.91357
| 5.855412
| 5.855412
| 3.463532
| 3.463532
| 2.054605
| 2.054605
| -1.69
| 212,206.018746
| 23.31
| 17.143384
| 18.489292
| 150.253196
| 20.42611
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 55.028982
| 38.52493
| 13.027704
| 12.207933
| 25.220647
| 5.969305
| 0
| 0
| 0
| 63.574506
| 6.606882
| 48.608161
| 0
| 0
| 0
| 0
| 0
| 0
| 45.21023
| 4.794537
| 0
| 51.366573
| 48.608161
| 0
| 0
| 0
| 97.99
| 18.177238
| 15.007592
| 0
| 13.027704
| 19.262465
| 25.683286
| 0
| 36.456121
| 6.07602
| 6.07602
| 10.213055
| 0
| 0
| 10.353037
| 36.531643
| 0
| -0.850637
| 0
| 18.549674
| 0.249616
| 0
| 0.55
| 25
| 4
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 5
| 15
| 0
| 0
| 0
| 0
| 3.1307
| 100.2312
| 1
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 3
| 0
|
C(CCC=CCC(C=CC=CC=CC(CCCC(=O)O)O)O)CCO
|
1,588
| 10.259466
| 10.259466
| 0.215064
| -1.021049
| 0.519992
| 416.646
| 372.294
| 416.329045
| 170
| 0
| 0.084908
| -0.392773
| 0.392773
| 0.084908
| 1.166667
| 1.9
| 2.6
| 16.338425
| 9.603907
| 2.501308
| -2.443412
| 2.595163
| -2.379312
| 5.358531
| -0.0554
| 3.029496
| 1.694363
| 682.711973
| 22.104084
| 19.661267
| 19.661267
| 14.019711
| 12.183329
| 12.183329
| 11.253559
| 11.253559
| 8.623331
| 8.623331
| 6.584614
| 6.584614
| -0.9
| 3,627,597.191798
| 23.756631
| 9.302573
| 5.110947
| 183.524145
| 15.319582
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 43.724659
| 106.797504
| 0
| 17.808984
| 15.319582
| 0
| 0
| 0
| 23.168709
| 109.712149
| 0
| 35.450289
| 0
| 0
| 0
| 0
| 0
| 0
| 33.128566
| 0
| 23.168709
| 91.903165
| 35.450289
| 0
| 0
| 0
| 60.69
| 11.705017
| 15.319582
| 0
| 6.103966
| 29.58953
| 25.683286
| 43.250317
| 19.420579
| 0
| 32.57845
| 0
| 0
| 0
| 0
| 30.338488
| 3.336834
| 1.887811
| 0
| 14.145056
| 12.458477
| 0
| 0.777778
| 30
| 3
| 3
| 3
| 0
| 3
| 0
| 0
| 0
| 3
| 3
| 3
| 6
| 3
| 0
| 3
| 3
| 5.7047
| 124.0384
| 0
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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(CCC(C(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
|
1,589
| 11.907306
| 11.907306
| 0.016918
| -5.34292
| 0.225209
| 671.873
| 624.497
| 671.224611
| 252
| 0
| 0.217498
| -0.725511
| 0.725511
| 0.217498
| 0.674419
| 1.209302
| 1.767442
| 32.25474
| 9.432361
| 2.642993
| -2.632294
| 2.687351
| -2.617022
| 7.808996
| -0.183734
| 3.177268
| 1.669332
| 1,332.123779
| 32.336134
| 25.838538
| 28.288028
| 19.539096
| 15.460798
| 19.460798
| 14.797728
| 17.824568
| 12.326401
| 13.775089
| 10.051174
| 11.566579
| -0.39
| 756,212,785.301238
| 35.463927
| 12.327347
| 7.778962
| 257.422919
| 13.65825
| 12.207933
| 0
| 31.197002
| 0
| 0
| 12.549256
| 25.253391
| 0
| 0
| 54.384066
| 103.118981
| 0
| 6.103966
| 51.460897
| 31.197002
| 0
| 0
| 58.173229
| 117.641717
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 57.22354
| 43.746258
| 58.173229
| 99.329818
| 0
| 0
| 0
| 0
| 199.29
| 60.841797
| 38.911641
| 0
| 42.431173
| 23.671624
| 38.52493
| 0
| 0
| 6.923737
| 38.801771
| 8.366171
| 119.662489
| 0
| 0
| 0
| -0.907924
| 1.518784
| 0
| 1.222024
| 13.240705
| -15.819411
| 1
| 43
| 0
| 12
| 4
| 0
| 4
| 0
| 0
| 0
| 12
| 0
| 15
| 11
| 4
| 0
| 4
| 4
| 4.1097
| 152.0936
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC(C4C3(CC(C(C4)OS(=O)(=O)[O-])OS(=O)(=O)[O-])C)OS(=O)(=O)[O-])C
|
1,590
| 12.036682
| 12.036682
| 0.00367
| -5.060166
| 0.245086
| 674.897
| 624.497
| 674.24644
| 252
| 0
| 0.397213
| -0.26352
| 0.397213
| 0.26352
| 0.674419
| 1.209302
| 1.767442
| 32.25474
| 9.432361
| 2.646766
| -2.62889
| 2.687375
| -2.616886
| 7.809888
| -0.183535
| 3.177268
| 1.669332
| 1,332.123779
| 32.336134
| 25.955434
| 28.404924
| 19.539096
| 15.508521
| 19.603966
| 14.856176
| 17.999912
| 12.337649
| 13.808834
| 10.065622
| 11.609923
| -0.39
| 756,212,785.301238
| 35.463927
| 12.327347
| 7.778962
| 257.422919
| 0
| 12.207933
| 0
| 0
| 0
| 31.197002
| 13.65825
| 12.549256
| 25.253391
| 0
| 54.384066
| 103.118981
| 0
| 6.103966
| 51.460897
| 31.197002
| 0
| 0
| 58.173229
| 117.641717
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 57.22354
| 43.746258
| 58.173229
| 99.329818
| 0
| 0
| 0
| 0
| 190.8
| 60.841797
| 38.911641
| 0
| 36.010352
| 30.092446
| 38.52493
| 0
| 0
| 6.923737
| 34.618686
| 12.549256
| 114.492331
| 0
| 0
| 0
| -0.798071
| 1.839067
| 0
| 1.988808
| 13.378435
| -14.983903
| 1
| 43
| 3
| 12
| 4
| 0
| 4
| 0
| 0
| 0
| 9
| 3
| 15
| 11
| 4
| 0
| 4
| 4
| 5.1375
| 157.6478
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC(C4C3(CC(C(C4)OS(=O)(=O)O)OS(=O)(=O)O)C)OS(=O)(=O)O)C
|
1,591
| 10.035498
| 10.035498
| 0.19224
| -0.534938
| 0.518469
| 400.647
| 356.295
| 400.334131
| 164
| 0
| 0.059132
| -0.392773
| 0.392773
| 0.059132
| 1.206897
| 1.965517
| 2.689655
| 16.281253
| 9.604257
| 2.499549
| -2.442277
| 2.595052
| -2.356575
| 5.358475
| 0.059647
| 2.986192
| 1.683649
| 649.939173
| 21.23384
| 19.34381
| 19.34381
| 13.598991
| 12.08176
| 12.08176
| 11.211411
| 11.211411
| 8.360462
| 8.360462
| 6.667276
| 6.667276
| -0.86
| 2,313,970.05326
| 22.816934
| 9.101184
| 5.442464
| 178.729911
| 10.213055
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 56.566303
| 100.376682
| 0
| 11.705017
| 10.213055
| 0
| 0
| 0
| 23.168709
| 110.029004
| 0
| 35.450289
| 0
| 0
| 0
| 0
| 0
| 0
| 21.918072
| 0
| 23.168709
| 98.323987
| 35.450289
| 0
| 0
| 0
| 40.46
| 5.601051
| 10.213055
| 0
| 6.103966
| 5.41499
| 49.857826
| 49.671139
| 5.573105
| 13.847474
| 32.57845
| 0
| 0
| 0
| 0
| 20.059653
| 4.019347
| 2.256539
| 0
| 16.898491
| 13.099303
| 0
| 0.777778
| 29
| 2
| 2
| 3
| 0
| 3
| 0
| 0
| 0
| 2
| 2
| 2
| 6
| 3
| 0
| 3
| 3
| 6.7339
| 122.6486
| 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
| 4
| 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
|
CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
|
1,592
| 11.951707
| 11.951707
| 0.028383
| -5.347957
| 0.197619
| 699.927
| 648.519
| 699.255911
| 264
| 0
| 0.217498
| -0.725511
| 0.725511
| 0.217498
| 0.733333
| 1.266667
| 1.822222
| 32.25474
| 9.432323
| 2.643342
| -2.632319
| 2.687894
| -2.617028
| 7.809001
| -0.183742
| 3.225965
| 1.646144
| 1,396.47137
| 33.965891
| 27.468295
| 29.917785
| 20.400398
| 16.3221
| 20.3221
| 15.81961
| 18.84645
| 13.411292
| 14.85998
| 10.444148
| 11.959552
| -0.39
| 1,762,296,936.478094
| 37.428984
| 12.813081
| 8.089792
| 270.152803
| 13.65825
| 12.207933
| 0
| 31.197002
| 0
| 0
| 12.549256
| 25.253391
| 0
| 0
| 61.307804
| 109.036887
| 0
| 6.103966
| 51.460897
| 31.197002
| 0
| 0
| 57.670314
| 130.986276
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 57.22354
| 43.746258
| 57.670314
| 112.674377
| 0
| 0
| 0
| 0
| 199.29
| 60.841797
| 38.911641
| 0
| 47.846164
| 17.753718
| 44.945751
| 0
| 0
| 6.923737
| 45.725509
| 8.366171
| 120.042013
| 0
| 0
| 0
| -0.661182
| 0.820888
| 0
| 2.284854
| 15.684163
| -15.837402
| 1
| 45
| 0
| 12
| 4
| 0
| 4
| 0
| 0
| 0
| 12
| 0
| 15
| 12
| 4
| 0
| 4
| 4
| 4.8899
| 161.3276
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC(C)(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC(C4C3(CC(C(C4)OS(=O)(=O)[O-])OS(=O)(=O)[O-])C)OS(=O)(=O)[O-])C
|
1,593
| 12.081082
| 12.081082
| 0.002477
| -5.065203
| 0.203909
| 702.951
| 648.519
| 702.27774
| 264
| 0
| 0.397213
| -0.26352
| 0.397213
| 0.26352
| 0.733333
| 1.266667
| 1.822222
| 32.25474
| 9.432323
| 2.647112
| -2.628917
| 2.687918
| -2.616891
| 7.809892
| -0.183543
| 3.225965
| 1.646144
| 1,396.47137
| 33.965891
| 27.585191
| 30.034681
| 20.400398
| 16.369822
| 20.465267
| 15.878058
| 19.021793
| 13.42254
| 14.893725
| 10.458596
| 12.002896
| -0.39
| 1,762,296,936.478094
| 37.428984
| 12.813081
| 8.089792
| 270.152803
| 0
| 12.207933
| 0
| 0
| 0
| 31.197002
| 13.65825
| 12.549256
| 25.253391
| 0
| 61.307804
| 109.036887
| 0
| 6.103966
| 51.460897
| 31.197002
| 0
| 0
| 57.670314
| 130.986276
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 57.22354
| 43.746258
| 57.670314
| 112.674377
| 0
| 0
| 0
| 0
| 190.8
| 60.841797
| 38.911641
| 0
| 41.425342
| 24.17454
| 44.945751
| 0
| 0
| 6.923737
| 41.542423
| 12.549256
| 114.851101
| 0
| 0
| 0
| -0.538861
| 1.128701
| 0
| 3.06263
| 15.831656
| -15.001895
| 1
| 45
| 3
| 12
| 4
| 0
| 4
| 0
| 0
| 0
| 9
| 3
| 15
| 12
| 4
| 0
| 4
| 4
| 5.9177
| 166.8818
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC(C)(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC(C4C3(CC(C(C4)OS(=O)(=O)O)OS(=O)(=O)O)C)OS(=O)(=O)O)C
|
1,594
| 13.526652
| 13.526652
| 0.029565
| -0.514758
| 0.182069
| 512.731
| 464.347
| 512.350175
| 206
| 0
| 0.302421
| -0.461878
| 0.461878
| 0.302421
| 1.081081
| 1.756757
| 2.351351
| 16.544241
| 9.426123
| 2.655598
| -2.622887
| 2.690682
| -2.599878
| 6.004574
| -0.198085
| 3.097756
| 1.891667
| 1,027.778663
| 27.758784
| 24.187722
| 24.187722
| 17.201103
| 13.892699
| 13.892699
| 12.855903
| 12.855903
| 10.053353
| 10.053353
| 8.058117
| 8.058117
| -1.98
| 70,327,246.651482
| 29.574127
| 11.018767
| 5.447282
| 223.301608
| 14.949918
| 6.103966
| 5.783245
| 0
| 0
| 5.969305
| 9.589074
| 0
| 0
| 0
| 50.648397
| 88.196069
| 29.747644
| 12.710848
| 24.538992
| 11.75255
| 0
| 0
| 28.080784
| 106.12276
| 6.606882
| 46.596499
| 0
| 0
| 0
| 0
| 0
| 0
| 40.78042
| 14.325937
| 28.080784
| 93.914827
| 46.596499
| 0
| 0
| 0
| 83.83
| 11.518957
| 19.802129
| 0
| 47.129192
| 19.262465
| 35.981778
| 12.496842
| 0
| 51.999029
| 20.771212
| 4.736863
| 5.705071
| 0
| 25.320294
| 20.912772
| 3.17514
| 0.299958
| 0
| 11.621559
| 16.04854
| 0
| 0.6875
| 37
| 2
| 5
| 3
| 0
| 3
| 0
| 0
| 0
| 5
| 2
| 5
| 7
| 3
| 0
| 3
| 3
| 6.2583
| 147.6846
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=CCC(C(=CC=CC(=C1C(=O)CC2C1(CCC3C2(CCC(C3(C)CO)OC(=O)C)C)C)C)C)O)C
|
1,595
| 13.630452
| 13.630452
| 0.040988
| -0.53098
| 0.153092
| 554.768
| 504.368
| 554.360739
| 222
| 0
| 0.302739
| -0.461878
| 0.461878
| 0.302739
| 1
| 1.675
| 2.25
| 16.547142
| 9.426123
| 2.655718
| -2.622887
| 2.69078
| -2.599878
| 6.004647
| -0.198091
| 3.136831
| 1.902632
| 1,137.074163
| 30.043241
| 26.057005
| 26.057005
| 18.59495
| 14.778451
| 14.778451
| 13.43818
| 13.43818
| 10.334649
| 10.334649
| 8.39117
| 8.39117
| -2.47
| 260,727,945.820329
| 32.049723
| 12.180532
| 6.071603
| 240.512326
| 14.580253
| 12.207933
| 5.783245
| 0
| 0
| 11.938611
| 14.383612
| 0
| 0
| 0
| 50.648397
| 81.775247
| 43.092203
| 6.606882
| 28.963865
| 17.721856
| 0
| 0
| 28.080784
| 113.046497
| 6.606882
| 46.596499
| 0
| 0
| 0
| 0
| 0
| 0
| 41.643198
| 23.857337
| 28.080784
| 100.838565
| 46.596499
| 0
| 0
| 0
| 89.9
| 5.41499
| 19.490139
| 0
| 59.202463
| 19.262465
| 35.981778
| 19.420579
| 0
| 45.923009
| 26.847232
| 9.473726
| 11.258952
| 0
| 37.109581
| 10.560715
| 3.110125
| -0.067037
| 0
| 11.815265
| 17.4624
| 0
| 0.676471
| 40
| 1
| 6
| 3
| 0
| 3
| 0
| 0
| 0
| 6
| 1
| 6
| 8
| 3
| 0
| 3
| 3
| 6.8291
| 157.2318
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 2
| 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
|
CC(=CCC(C(=CC=CC(=C1C(=O)CC2C1(CCC3C2(CCC(C3(C)CO)OC(=O)C)C)C)C)C)OC(=O)C)C
|
1,596
| 5.83838
| 5.83838
| 0.026898
| -0.026898
| 0.762489
| 225.1
| 208.972
| 225.132495
| 86
| 0
| 0.361178
| -0.425543
| 0.425543
| 0.361178
| 0.823529
| 1.294118
| 1.705882
| 16.434038
| 9.551723
| 2.195588
| -2.140613
| 1.938525
| -2.452494
| 6.79521
| 0.344477
| 2.416101
| 2.257022
| 392.989902
| 11.924439
| 9.750665
| 9.750665
| 8.415015
| 5.831343
| 5.831343
| 3.860873
| 3.860873
| 2.607013
| 2.607013
| 1.826455
| 1.826455
| -1.575065
| 11,597.285971
| 11.897172
| 6.231848
| 3.189145
| 102.529518
| 10.388026
| 0
| 0
| 0
| 0
| 6.915572
| 0
| 0
| 0
| 0
| 60.663671
| 10.925607
| 13.151638
| 0
| 4.654358
| 17.841179
| 0
| 0
| 5.733667
| 0
| 13.151638
| 60.663671
| 0
| 0
| 16.659274
| 0
| 0
| 0
| 20.067211
| 4.654358
| 0
| 0
| 60.663671
| 0
| 0
| 0
| 35.25
| 0
| 0
| 0
| 6.915572
| 13.151638
| 10.925607
| 0
| 0
| 36.398202
| 24.265468
| 10.388026
| 5.83838
| 0
| 0
| 0
| 7.826768
| 0
| 20.426609
| 0
| 1.07491
| 0
| 0.142857
| 17
| 2
| 2
| 0
| 0
| 0
| 2
| 0
| 2
| 2
| 1
| 3
| 5
| 0
| 0
| 0
| 2
| 0.7676
| 72.9124
| 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
| 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
|
B(C1=CC=CC=C1)(C2=CC=CC=C2)OCCN
|
1,597
| 10.205199
| 10.205199
| 0.250706
| -0.946925
| 0.622917
| 294.315
| 276.171
| 294.144038
| 114
| 0
| 0.167153
| -0.393609
| 0.393609
| 0.167153
| 1.380952
| 2.142857
| 2.761905
| 16.545339
| 10.100146
| 2.423818
| -2.169105
| 2.309583
| -2.40679
| 5.825899
| -0.048803
| 3.01132
| 2.042773
| 644.954514
| 15.1459
| 11.787302
| 11.787302
| 10.040913
| 6.590868
| 6.590868
| 5.231371
| 5.231371
| 3.6472
| 3.6472
| 2.508268
| 2.508268
| -1.81
| 85,861.761061
| 14.140946
| 5.187314
| 2.141048
| 120.541644
| 25.583495
| 18.535253
| 23.209642
| 0
| 0
| 0
| 4.5671
| 14.951936
| 0
| 0
| 0
| 0
| 14.095344
| 18.976043
| 14.949918
| 16.981741
| 0
| 19.519035
| 5.733667
| 24.477675
| 25.602136
| 12.65464
| 0
| 0
| 10.633577
| 5.817863
| 0
| 0
| 68.68409
| 4.736863
| 0
| 6.227901
| 12.65464
| 0
| 11.163878
| 0
| 122.55
| 24.477675
| 10.213055
| 0
| 6.606882
| 16.981741
| 0
| 12.65464
| 4.5671
| 18.995254
| 14.951936
| 10.47053
| 7.227182
| 0
| 14.515398
| 19.431602
| 6.997403
| 0.675225
| -0.659624
| 0.675792
| -0.250706
| 3.721062
| 0.583333
| 21
| 4
| 9
| 0
| 1
| 1
| 0
| 2
| 2
| 9
| 3
| 9
| 3
| 0
| 1
| 1
| 3
| -1.5298
| 74.628
| 0
| 2
| 2
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN(C)C1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)N)O
|
1,598
| 11.835811
| 11.835811
| 0.087932
| -4.710048
| 0.288074
| 347.224
| 333.112
| 347.063084
| 126
| 0
| 0.469169
| -0.351782
| 0.469169
| 0.351782
| 1.608696
| 2.304348
| 2.913043
| 31.204462
| 10.135487
| 2.3725
| -2.165325
| 2.382183
| -2.331325
| 7.458299
| -0.02677
| 2.831414
| 2.244226
| 791.524948
| 17.198306
| 11.895351
| 12.789778
| 10.708527
| 6.428433
| 7.95873
| 4.902149
| 6.141502
| 3.267216
| 3.752637
| 2.194304
| 2.53542
| -1.94
| 105,795.770798
| 17.414428
| 6.667623
| 4.288466
| 128.086427
| 14.523686
| 6.227901
| 0
| 0
| 5.559267
| 13.512441
| 18.869363
| 9.359585
| 0
| 0
| 5.11425
| 12.454866
| 23.092828
| 18.752689
| 23.612482
| 7.822697
| 0
| 9.551078
| 5.11425
| 31.718267
| 6.606882
| 43.04122
| 0
| 0
| 11.24901
| 0
| 0
| 7.822697
| 38.090591
| 13.825658
| 6.923737
| 18.212174
| 20.900168
| 0
| 10.442841
| 0
| 179.61
| 44.052298
| 14.154123
| 0
| 11.984273
| 0
| 4.5671
| 13.120581
| 0
| 0
| 19.533687
| 20.054815
| 21.7295
| 0
| 45.409317
| 3.4864
| 7.600852
| 0
| -0.781774
| -0.419335
| 0.990644
| -4.710048
| 0.6
| 23
| 3
| 12
| 0
| 1
| 1
| 0
| 1
| 1
| 7
| 3
| 13
| 5
| 0
| 1
| 1
| 2
| -0.07928
| 75.5168
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)N=[N+]=[N-]
|
1,599
| 11.757912
| 11.757912
| 0.082665
| -5.622629
| 0.251821
| 491.183
| 475.055
| 491.000831
| 168
| 0
| 0.489543
| -0.388307
| 0.489543
| 0.388307
| 1.133333
| 1.833333
| 2.5
| 31.29809
| 10.179992
| 2.423414
| -2.184607
| 2.659063
| -2.190357
| 7.66152
| -0.048063
| 3.134646
| 1.634148
| 1,072.088995
| 22.319626
| 14.602616
| 17.285898
| 13.763369
| 7.811047
| 12.332234
| 5.921421
| 10.341391
| 3.666132
| 7.468752
| 2.624336
| 5.673561
| -1.32
| 2,619,746.022441
| 23.345362
| 8.314509
| 5.675151
| 166.424095
| 35.150704
| 17.947987
| 17.692941
| 0
| 0
| 23.468091
| 9.090847
| 28.64708
| 8.621263
| 0
| 0
| 0
| 6.420822
| 19.038168
| 56.257192
| 40.449832
| 0
| 19.519035
| 0
| 24.856656
| 12.340549
| 12.65464
| 0
| 0
| 5.733667
| 5.817863
| 0
| 23.468091
| 63.014024
| 31.577018
| 0
| 12.648723
| 12.65464
| 0
| 11.163878
| 0
| 258.9
| 48.510807
| 23.695084
| 0
| 23.402562
| 0
| 0
| 17.22174
| 0
| 0
| 28.096945
| 25.150765
| 52.282562
| 0
| 47.37673
| 10.24567
| 6.221527
| 0.106894
| 0
| -0.710766
| -0.693451
| -16.412499
| 0.5
| 30
| 7
| 17
| 0
| 1
| 1
| 0
| 2
| 2
| 13
| 6
| 20
| 8
| 0
| 1
| 1
| 3
| -0.5998
| 94.0859
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(OC(C1O)N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
|
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