Unnamed: 0
int64 | MaxAbsEStateIndex
float64 | MaxEStateIndex
float64 | MinAbsEStateIndex
float64 | MinEStateIndex
float64 | qed
float64 | MolWt
float64 | HeavyAtomMolWt
float64 | ExactMolWt
float64 | NumValenceElectrons
int64 | NumRadicalElectrons
int64 | MaxPartialCharge
float64 | MinPartialCharge
float64 | MaxAbsPartialCharge
float64 | MinAbsPartialCharge
float64 | FpDensityMorgan1
float64 | FpDensityMorgan2
float64 | FpDensityMorgan3
float64 | BCUT2D_MWHI
float64 | BCUT2D_MWLOW
float64 | BCUT2D_CHGHI
float64 | BCUT2D_CHGLO
float64 | BCUT2D_LOGPHI
float64 | BCUT2D_LOGPLOW
float64 | BCUT2D_MRHI
float64 | BCUT2D_MRLOW
float64 | AvgIpc
float64 | BalabanJ
float64 | BertzCT
float64 | Chi0
float64 | Chi0n
float64 | Chi0v
float64 | Chi1
float64 | Chi1n
float64 | Chi1v
float64 | Chi2n
float64 | Chi2v
float64 | Chi3n
float64 | Chi3v
float64 | Chi4n
float64 | Chi4v
float64 | HallKierAlpha
float64 | Ipc
float64 | Kappa1
float64 | Kappa2
float64 | Kappa3
float64 | LabuteASA
float64 | PEOE_VSA1
float64 | PEOE_VSA10
float64 | PEOE_VSA11
float64 | PEOE_VSA12
float64 | PEOE_VSA13
float64 | PEOE_VSA14
float64 | PEOE_VSA2
float64 | PEOE_VSA3
float64 | PEOE_VSA4
float64 | PEOE_VSA5
float64 | PEOE_VSA6
float64 | PEOE_VSA7
float64 | PEOE_VSA8
float64 | PEOE_VSA9
float64 | SMR_VSA1
float64 | SMR_VSA10
float64 | SMR_VSA2
float64 | SMR_VSA3
float64 | SMR_VSA4
float64 | SMR_VSA5
float64 | SMR_VSA6
float64 | SMR_VSA7
float64 | SMR_VSA8
float64 | SMR_VSA9
float64 | SlogP_VSA1
float64 | SlogP_VSA10
float64 | SlogP_VSA11
float64 | SlogP_VSA12
float64 | SlogP_VSA2
float64 | SlogP_VSA3
float64 | SlogP_VSA4
float64 | SlogP_VSA5
float64 | SlogP_VSA6
float64 | SlogP_VSA7
float64 | SlogP_VSA8
float64 | SlogP_VSA9
float64 | TPSA
float64 | EState_VSA1
float64 | EState_VSA10
float64 | EState_VSA11
float64 | EState_VSA2
float64 | EState_VSA3
float64 | EState_VSA4
float64 | EState_VSA5
float64 | EState_VSA6
float64 | EState_VSA7
float64 | EState_VSA8
float64 | EState_VSA9
float64 | VSA_EState1
float64 | VSA_EState10
float64 | VSA_EState2
float64 | VSA_EState3
float64 | VSA_EState4
float64 | VSA_EState5
float64 | VSA_EState6
float64 | VSA_EState7
float64 | VSA_EState8
float64 | VSA_EState9
float64 | FractionCSP3
float64 | HeavyAtomCount
int64 | NHOHCount
int64 | NOCount
int64 | NumAliphaticCarbocycles
int64 | NumAliphaticHeterocycles
int64 | NumAliphaticRings
int64 | NumAromaticCarbocycles
int64 | NumAromaticHeterocycles
int64 | NumAromaticRings
int64 | NumHAcceptors
int64 | NumHDonors
int64 | NumHeteroatoms
int64 | NumRotatableBonds
int64 | NumSaturatedCarbocycles
int64 | NumSaturatedHeterocycles
int64 | NumSaturatedRings
int64 | RingCount
int64 | MolLogP
float64 | MolMR
float64 | fr_Al_COO
int64 | fr_Al_OH
int64 | fr_Al_OH_noTert
int64 | fr_ArN
int64 | fr_Ar_COO
int64 | fr_Ar_N
int64 | fr_Ar_NH
int64 | fr_Ar_OH
int64 | fr_COO
int64 | fr_COO2
int64 | fr_C_O
int64 | fr_C_O_noCOO
int64 | fr_C_S
int64 | fr_HOCCN
int64 | fr_Imine
int64 | fr_NH0
int64 | fr_NH1
int64 | fr_NH2
int64 | fr_N_O
int64 | fr_Ndealkylation1
int64 | fr_Ndealkylation2
int64 | fr_Nhpyrrole
int64 | fr_SH
int64 | fr_aldehyde
int64 | fr_alkyl_carbamate
int64 | fr_alkyl_halide
int64 | fr_allylic_oxid
int64 | fr_amide
int64 | fr_amidine
int64 | fr_aniline
int64 | fr_aryl_methyl
int64 | fr_azide
int64 | fr_azo
int64 | fr_barbitur
int64 | fr_benzene
int64 | fr_benzodiazepine
int64 | fr_bicyclic
int64 | fr_diazo
int64 | fr_dihydropyridine
int64 | fr_epoxide
int64 | fr_ester
int64 | fr_ether
int64 | fr_furan
int64 | fr_guanido
int64 | fr_halogen
int64 | fr_hdrzine
int64 | fr_hdrzone
int64 | fr_imidazole
int64 | fr_imide
int64 | fr_isocyan
int64 | fr_isothiocyan
int64 | fr_ketone
int64 | fr_ketone_Topliss
int64 | fr_lactam
int64 | fr_lactone
int64 | fr_methoxy
int64 | fr_morpholine
int64 | fr_nitrile
int64 | fr_nitro
int64 | fr_nitro_arom
int64 | fr_nitro_arom_nonortho
int64 | fr_nitroso
int64 | fr_oxazole
int64 | fr_oxime
int64 | fr_para_hydroxylation
int64 | fr_phenol
int64 | fr_phenol_noOrthoHbond
int64 | fr_phos_acid
int64 | fr_phos_ester
int64 | fr_piperdine
int64 | fr_piperzine
int64 | fr_priamide
int64 | fr_prisulfonamd
int64 | fr_pyridine
int64 | fr_quatN
int64 | fr_sulfide
int64 | fr_sulfonamd
int64 | fr_sulfone
int64 | fr_term_acetylene
int64 | fr_tetrazole
int64 | fr_thiazole
int64 | fr_thiocyan
int64 | fr_thiophene
int64 | fr_unbrch_alkane
int64 | fr_urea
int64 | SMILE
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3,100
| 11.846296
| 11.846296
| 0.075185
| 0.075185
| 0.652473
| 182.222
| 172.142
| 182.073165
| 68
| 0
| 0.19252
| -0.288616
| 0.288616
| 0.19252
| 0.642857
| 1
| 1.357143
| 16.138265
| 10.039466
| 2.05564
| -1.988294
| 2.078632
| -1.992504
| 6.083681
| 0.103405
| 2.303941
| 2.348638
| 376.003255
| 9.803119
| 7.681751
| 7.681751
| 6.87701
| 4.525491
| 4.525491
| 3.061175
| 3.061175
| 2.071956
| 2.071956
| 1.345722
| 1.345722
| -1.89
| 2,580.414244
| 8.696948
| 3.878969
| 1.716368
| 83.014962
| 0
| 0
| 5.783245
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 60.663671
| 0
| 11.126903
| 0
| 4.794537
| 5.783245
| 0
| 0
| 0
| 0
| 0
| 71.790574
| 0
| 0
| 0
| 0
| 0
| 0
| 5.783245
| 0
| 0
| 15.92144
| 60.663671
| 0
| 0
| 0
| 17.07
| 0
| 4.794537
| 0
| 5.783245
| 0
| 11.126903
| 0
| 0
| 60.663671
| 0
| 0
| 0
| 0
| 11.846296
| 0
| 1.469815
| 0.075185
| 18.608704
| 0
| 0
| 0
| 0
| 14
| 0
| 1
| 0
| 0
| 0
| 2
| 0
| 2
| 1
| 0
| 1
| 2
| 0
| 0
| 0
| 2
| 2.9176
| 56.3165
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 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
|
C1=CC=C(C=C1)C(=O)C2=CC=CC=C2
|
3,101
| 6.485185
| 6.485185
| 0.042413
| 0.042413
| 0.842821
| 281.399
| 258.215
| 281.177964
| 110
| 0
| 0.10791
| -0.36546
| 0.36546
| 0.10791
| 0.857143
| 1.333333
| 1.809524
| 16.498777
| 9.999563
| 2.227565
| -2.318834
| 2.291472
| -2.345693
| 5.295059
| -0.023407
| 2.558275
| 1.798377
| 492.507516
| 14.493353
| 12.612092
| 12.612092
| 10.3265
| 7.766288
| 7.766288
| 5.840124
| 5.840124
| 4.198767
| 4.198767
| 2.918678
| 2.918678
| -1.64
| 102,330.987369
| 14.303694
| 6.879544
| 3.716991
| 126.91064
| 9.636773
| 6.103966
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 60.663671
| 31.016218
| 13.089513
| 6.103966
| 4.736863
| 0
| 0
| 4.89991
| 0
| 25.049576
| 20.137185
| 71.790574
| 0
| 0
| 0
| 0
| 0
| 0
| 31.141061
| 4.736863
| 0
| 30.072513
| 60.663671
| 0
| 0
| 0
| 12.47
| 0
| 0
| 0
| 6.103966
| 6.103966
| 25.931156
| 11.126903
| 0
| 0
| 72.611252
| 4.736863
| 6.485185
| 0
| 2.374902
| 0
| 2.477089
| 0
| 21.097066
| 2.631208
| 2.251917
| 2.182633
| 0.368421
| 21
| 0
| 2
| 0
| 1
| 1
| 2
| 0
| 2
| 2
| 0
| 2
| 4
| 0
| 1
| 1
| 3
| 3.8868
| 86.331
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1CCC(CC1)OC(C2=CC=CC=C2)C3=CC=CC=C3
|
3,102
| 12.005172
| 12.005172
| 0.059116
| -5.417579
| 0.200706
| 505.21
| 487.066
| 505.016481
| 174
| 0
| 0.476379
| -0.387419
| 0.476379
| 0.387419
| 1.064516
| 1.741935
| 2.387097
| 31.28033
| 10.128386
| 2.459963
| -2.193253
| 2.643098
| -2.33273
| 7.735077
| -0.048339
| 3.133568
| 1.689409
| 1,105.036107
| 23.18987
| 15.218932
| 17.902214
| 14.190889
| 8.186723
| 13.242524
| 6.41357
| 11.987311
| 4.030344
| 9.313888
| 2.80155
| 7.315678
| -1.32
| 3,947,352.346056
| 24.324944
| 8.555356
| 5.731828
| 172.296385
| 44.780979
| 30.15592
| 23.59594
| 0
| 0
| 23.014222
| 13.697196
| 23.827615
| 0
| 0
| 0
| 0
| 0
| 12.934202
| 57.053088
| 39.995962
| 0
| 19.519035
| 0
| 24.5398
| 18.243548
| 12.65464
| 0
| 0
| 5.733667
| 5.817863
| 0
| 23.014222
| 80.127516
| 27.266386
| 0
| 6.227901
| 12.65464
| 0
| 11.163878
| 0
| 269.9
| 60.063903
| 33.695023
| 0
| 16.981741
| 0
| 6.32732
| 10.89442
| 0
| 0
| 23.786314
| 20.257354
| 49.203659
| 0
| 47.898008
| 20.481692
| 6.06051
| -1.577528
| 0
| -3.432387
| -0.831183
| -15.552772
| 0.545455
| 31
| 8
| 17
| 0
| 1
| 1
| 0
| 2
| 2
| 13
| 7
| 20
| 8
| 0
| 1
| 1
| 3
| -1.5181
| 99.2577
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O)O)N
|
3,103
| 12.238215
| 12.238215
| 0.115906
| -0.773651
| 0.626715
| 351.443
| 322.211
| 351.204573
| 140
| 0
| 0.316249
| -0.422129
| 0.422129
| 0.316249
| 1
| 1.48
| 1.92
| 16.574386
| 9.968882
| 2.281519
| -2.211156
| 2.335348
| -2.276892
| 5.807548
| -0.145345
| 2.465698
| 3.216059
| 625.682115
| 19.413849
| 16.096715
| 16.096715
| 11.357409
| 8.271454
| 8.271454
| 8.058687
| 8.058687
| 3.380071
| 3.380071
| 1.713128
| 1.713128
| -1.92
| 128,845.030407
| 21.123328
| 7.972988
| 6.139494
| 149.069881
| 19.897042
| 0
| 11.499024
| 0
| 0
| 11.938611
| 9.589074
| 0
| 0
| 0
| 6.066367
| 66.286281
| 6.544756
| 16.933947
| 24.169328
| 11.938611
| 0
| 5.316789
| 10.829981
| 47.64639
| 13.592428
| 23.762553
| 0
| 11.499024
| 14.790515
| 0
| 11.499024
| 0
| 30.637566
| 9.589074
| 10.829981
| 53.209841
| 18.199101
| 0
| 0
| 0
| 84.86
| 28.872558
| 14.695602
| 0
| 11.499024
| 12.108208
| 0
| 12.132734
| 54.656462
| 0
| 5.316789
| 9.473726
| 10.849607
| 0
| 24.406319
| 13.004304
| -0.859095
| -0.631476
| 4.696182
| -0.773651
| 10.749042
| 1.725435
| 0.578947
| 25
| 2
| 6
| 0
| 0
| 0
| 1
| 0
| 1
| 6
| 2
| 6
| 5
| 0
| 0
| 0
| 1
| 2.8424
| 95.5085
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 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
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)(C)C(=O)OC1=C(C=C(C=C1)C(CNC)O)OC(=O)C(C)(C)C
|
3,104
| 9.408461
| 9.408461
| 0.027747
| -0.048405
| 0.716635
| 237.343
| 214.159
| 237.172879
| 96
| 0
| 0.157163
| -0.50426
| 0.50426
| 0.157163
| 0.941176
| 1.588235
| 2.117647
| 16.302891
| 10.115343
| 2.045764
| -2.203393
| 2.245387
| -2.272611
| 5.40033
| 0.27775
| 2.308494
| 2.492278
| 332.994137
| 12.673362
| 10.816332
| 10.816332
| 8.168234
| 6.401698
| 6.401698
| 4.414707
| 4.414707
| 2.836201
| 2.836201
| 1.979597
| 1.979597
| -1.22
| 6,004.393885
| 13.843371
| 7.173321
| 4.651882
| 103.699241
| 15.112965
| 0
| 11.499024
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 19.913841
| 50.048163
| 6.544756
| 0
| 10.213055
| 0
| 0
| 4.89991
| 0
| 33.109939
| 19.634269
| 23.762553
| 0
| 11.499024
| 0
| 0
| 11.499024
| 0
| 34.747234
| 6.420822
| 0
| 32.252569
| 18.199101
| 0
| 0
| 0
| 43.7
| 0
| 10.213055
| 0
| 11.499024
| 0
| 31.618542
| 12.841643
| 12.132734
| 6.066367
| 18.747384
| 0
| 0
| 0
| 2.434429
| 18.637617
| 1.067135
| -0.076152
| 5.060692
| 3.245531
| 7.630747
| 0
| 0.571429
| 17
| 2
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 2
| 3
| 7
| 0
| 0
| 0
| 1
| 2.7623
| 70.4976
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCCN(CCC)CCC1=CC(=C(C=C1)O)O
|
3,105
| 12.574821
| 12.574821
| 0.035827
| -1.051037
| 0.60866
| 341.452
| 310.204
| 341.231456
| 138
| 0
| 0.325977
| -0.47971
| 0.47971
| 0.325977
| 1.208333
| 1.791667
| 2.291667
| 16.368442
| 9.974563
| 2.38486
| -2.298729
| 2.209547
| -2.55449
| 5.919668
| -0.145156
| 3.054726
| 2.815187
| 468.752008
| 18.438793
| 15.118808
| 15.118808
| 11.238489
| 8.832372
| 8.832372
| 6.811003
| 6.811003
| 5.157483
| 5.157483
| 2.924425
| 2.924425
| -1.63
| 166,839.994835
| 20.414703
| 9.01068
| 4.689567
| 143.50088
| 21.056893
| 12.083682
| 0
| 11.814359
| 0
| 5.969305
| 9.589074
| 4.794537
| 0
| 0
| 40.536592
| 24.677455
| 6.544756
| 6.041841
| 19.490139
| 17.783665
| 0
| 10.216698
| 17.56948
| 71.503758
| 6.544756
| 0
| 0
| 0
| 11.050456
| 0
| 0
| 0
| 52.460381
| 14.383612
| 11.835812
| 53.378235
| 0
| 0
| 0
| 0
| 112.73
| 30.002008
| 19.490139
| 0
| 17.742992
| 19.3864
| 12.841643
| 4.89991
| 6.923737
| 20.771212
| 5.316789
| 5.733667
| 0
| 0
| 38.025385
| 11.922117
| 6.015654
| -1.819199
| -2.199038
| 2.686435
| 8.035313
| 0
| 0.823529
| 24
| 4
| 7
| 0
| 1
| 1
| 0
| 0
| 0
| 4
| 3
| 7
| 8
| 0
| 1
| 1
| 1
| 0.9663
| 91.1869
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC(C)C(C(=O)N1CCCC1C(=O)NC(C(C)CC)C(=O)O)N
|
3,106
| 9.644321
| 9.644321
| 0.077238
| -0.077238
| 0.308145
| 504.636
| 464.316
| 504.317252
| 200
| 0
| 0.227803
| -0.394534
| 0.394534
| 0.227803
| 0.5
| 0.833333
| 1.138889
| 16.259225
| 10.112767
| 2.266546
| -2.325115
| 2.342773
| -2.359028
| 5.948932
| 0.279191
| 2.923513
| 1.937973
| 879.522321
| 25.329852
| 21.094485
| 21.094485
| 17.693733
| 13.228015
| 13.228015
| 9.355581
| 9.355581
| 6.83987
| 6.83987
| 5.00472
| 5.00472
| -2.54
| 167,591,553.566427
| 26.520984
| 13.132812
| 6.049911
| 211.765225
| 40.025749
| 11.033401
| 11.635726
| 11.896679
| 0
| 0
| 0
| 9.967957
| 9.967957
| 0
| 0
| 38.52493
| 52.358051
| 26.427528
| 20.42611
| 34.565806
| 0
| 19.935914
| 0
| 38.52493
| 98.385218
| 0
| 0
| 0
| 19.599639
| 23.532404
| 0
| 0
| 119.147603
| 0
| 0
| 38.52493
| 0
| 0
| 11.033401
| 0
| 145.44
| 0
| 20.42611
| 0
| 26.427528
| 49.109106
| 63.498038
| 12.841643
| 9.799819
| 0
| 9.799819
| 19.935914
| 0
| 0
| 27.779254
| 38.577285
| 1.305648
| 2.349614
| 0
| 6.609833
| 4.378367
| 0
| 0.75
| 36
| 4
| 12
| 0
| 2
| 2
| 0
| 2
| 2
| 12
| 4
| 12
| 12
| 0
| 2
| 2
| 4
| -0.0176
| 140.0252
| 0
| 4
| 4
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CCN(CC1)C2=NC(=NC3=C2N=C(N=C3N4CCCCC4)N(CCO)CCO)N(CCO)CCO
|
3,107
| 11.32294
| 11.32294
| 0.552179
| 0.552179
| 0.474253
| 252.32
| 244.256
| 252.002719
| 82
| 0
| 0.26201
| -0.617875
| 0.617875
| 0.26201
| 0.75
| 1.1875
| 1.5625
| 33.114651
| 10.507307
| 2.101812
| -2.026665
| 2.326052
| -2.283301
| 8.761585
| -0.645926
| 2.299109
| 2.08546
| 448.250175
| 11.380469
| 8.146223
| 9.779216
| 7.770857
| 4.481025
| 6.630855
| 2.89601
| 5.065896
| 1.789599
| 4.121073
| 1.039712
| 3.033747
| -1.4
| 5,667.304066
| 11.096384
| 5.087982
| 2.587061
| 100.490463
| 10.414506
| 0
| 12.393687
| 0
| 10.05192
| 0
| 0
| 0
| 9.460815
| 0
| 0
| 12.132734
| 45.853264
| 0
| 9.460815
| 21.587796
| 0
| 0
| 0
| 10.05192
| 0
| 59.206396
| 0
| 0
| 9.460815
| 0
| 0
| 21.587796
| 0
| 0
| 10.414506
| 0
| 58.84381
| 0
| 0
| 0
| 53.88
| 0
| 10.414506
| 0
| 0
| 10.05192
| 9.460815
| 33.981483
| 36.398202
| 0
| 0
| 0
| 1.547122
| 0
| 0
| 23.750237
| 0
| 0
| 10.322039
| 2.859398
| 0
| 2.521204
| 0
| 16
| 0
| 4
| 0
| 0
| 0
| 0
| 2
| 2
| 4
| 0
| 6
| 3
| 0
| 0
| 0
| 2
| 1.7528
| 62.518
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=[N+](C(=C1)SSC2=CC=CC=[N+]2[O-])[O-]
|
3,108
| 12.541948
| 12.541948
| 0.195165
| -4.454731
| 0.763965
| 310.355
| 294.227
| 310.086701
| 114
| 0
| 0.294755
| -0.746574
| 0.746574
| 0.294755
| 1.238095
| 1.809524
| 2.333333
| 32.239754
| 10.303013
| 2.19681
| -2.188932
| 2.169092
| -2.301941
| 7.853012
| 0.462266
| 2.591446
| 2.58833
| 805.932186
| 15.784093
| 11.97674
| 12.793237
| 9.721033
| 6.208565
| 7.785915
| 4.794854
| 6.168408
| 3.257308
| 3.960835
| 2.295431
| 2.898873
| -2.06
| 37,596.702886
| 15.331143
| 5.377849
| 3.006126
| 122.315463
| 9.45266
| 21.682302
| 0
| 0
| 5.559267
| 0
| 9.47634
| 13.0996
| 0
| 0
| 18.199101
| 19.056471
| 14.095344
| 11.381314
| 12.970547
| 15.805513
| 0
| 9.363606
| 7.047672
| 6.923737
| 17.82437
| 46.379567
| 0
| 5.687386
| 10.459177
| 5.687386
| 0
| 0
| 35.258613
| 17.165799
| 6.923737
| 5.693928
| 35.126373
| 0
| 5.687386
| 0
| 87.37
| 15.994915
| 17.765084
| 0
| 11.246653
| 11.381314
| 0
| 16.629385
| 42.91868
| 6.066367
| 0
| 0
| 35.714372
| 0
| 13.708059
| 0
| 1.070242
| -0.748132
| 8.982629
| 0
| 1.698507
| -1.342344
| 0.307692
| 21
| 0
| 7
| 0
| 0
| 0
| 1
| 1
| 2
| 7
| 0
| 8
| 4
| 0
| 0
| 0
| 2
| 0.42332
| 78.7142
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)CS(=O)(=O)[O-]
|
3,109
| 12.562356
| 12.562356
| 0.235165
| -4.204731
| 0.843001
| 311.363
| 294.227
| 311.093977
| 114
| 0
| 0.294756
| -0.352568
| 0.352568
| 0.294756
| 1.238095
| 1.809524
| 2.333333
| 32.239754
| 10.303013
| 2.213674
| -2.146356
| 2.169258
| -2.30088
| 7.853873
| 0.482268
| 2.591446
| 2.58833
| 805.932186
| 15.784093
| 12.015706
| 12.832202
| 9.721033
| 6.224473
| 7.833638
| 4.819091
| 6.241119
| 3.262339
| 3.975926
| 2.302977
| 2.921509
| -2.06
| 37,596.702886
| 15.331143
| 5.377849
| 3.006126
| 122.315463
| 4.89991
| 11.564175
| 0
| 0
| 15.677394
| 0
| 14.02909
| 4.681803
| 8.417797
| 0
| 18.199101
| 19.056471
| 14.095344
| 11.381314
| 12.970547
| 15.805513
| 0
| 9.363606
| 7.047672
| 6.923737
| 17.82437
| 46.379567
| 0
| 5.687386
| 10.459177
| 5.687386
| 0
| 0
| 35.258613
| 17.165799
| 6.923737
| 5.693928
| 35.126373
| 0
| 5.687386
| 0
| 84.54
| 15.994915
| 13.212334
| 0
| 11.246653
| 11.381314
| 0
| 16.629385
| 30.785946
| 18.199101
| 0
| 4.55275
| 34.030183
| 0
| 13.790967
| 0
| 1.181423
| -0.637021
| 9.035585
| 0
| 1.718915
| -1.036719
| 0.307692
| 21
| 1
| 7
| 0
| 0
| 0
| 1
| 1
| 2
| 6
| 1
| 8
| 4
| 0
| 0
| 0
| 2
| 0.76592
| 80.5656
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)CS(=O)(=O)O
|
3,110
| 11.316035
| 11.316035
| 0.13049
| -1.063206
| 0.370354
| 420.418
| 396.226
| 420.153266
| 162
| 0
| 0.307384
| -0.481222
| 0.481222
| 0.307384
| 0.866667
| 1.433333
| 2
| 16.374143
| 9.896305
| 2.310417
| -2.154365
| 2.332821
| -2.166614
| 6.07997
| -0.137557
| 3.117814
| 2.290442
| 894.482542
| 22.421921
| 16.550479
| 16.550479
| 14.078295
| 9.465021
| 9.465021
| 7.211759
| 7.211759
| 5.103527
| 5.103527
| 3.76638
| 3.76638
| -3.3
| 2,856,163.975316
| 22.983596
| 9.948235
| 6.097571
| 171.895951
| 20.42611
| 0
| 0
| 0
| 0
| 23.877221
| 29.162958
| 0
| 0
| 0
| 0
| 42.057799
| 30.685835
| 25.42824
| 39.604258
| 35.300591
| 0
| 0
| 9.984809
| 57.911329
| 6.544756
| 22.292418
| 0
| 0
| 0
| 0
| 0
| 0
| 68.313298
| 19.178149
| 0
| 51.869489
| 32.277228
| 0
| 0
| 0
| 173.92
| 29.919062
| 29.391204
| 0
| 51.490508
| 33.715788
| 0
| 0
| 6.923737
| 0
| 9.984809
| 10.213055
| 0
| 0
| 53.360184
| 36.390511
| 3.298202
| -4.110798
| -0.513825
| -0.31176
| 1.887487
| 0
| 0.5
| 30
| 4
| 10
| 0
| 2
| 2
| 0
| 0
| 0
| 6
| 4
| 10
| 12
| 0
| 0
| 0
| 2
| 1.9464
| 106.1132
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 4
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=NC(C(=C1CC(=O)O)CCC(=O)O)CC2=NCC(=C2CC(=O)O)CCC(=O)O
|
3,111
| 13.109655
| 13.109655
| 0.032886
| -0.463727
| 0.596305
| 412.268
| 402.188
| 410.96771
| 122
| 0
| 0.227691
| -0.360768
| 0.360768
| 0.227691
| 1.32
| 2.2
| 3.08
| 79.918732
| 9.709126
| 2.515875
| -2.33034
| 2.579578
| -2.430594
| 9.117547
| -0.11038
| 3.131642
| 1.862992
| 1,267.374488
| 16.921921
| 12.721131
| 15.123624
| 12.082154
| 7.923399
| 9.59605
| 6.641611
| 8.715628
| 5.369384
| 7.26928
| 4.361577
| 6.293987
| -2.12
| 1,268,568.518097
| 14.091756
| 4.340433
| 1.542227
| 153.299369
| 9.967957
| 10.731103
| 5.783245
| 5.42879
| 0
| 0
| 14.581479
| 0
| 0
| 11.761885
| 6.07602
| 34.493153
| 33.811951
| 21.107992
| 4.794537
| 44.377999
| 0
| 9.967957
| 4.992405
| 17.209685
| 0
| 61.143613
| 0
| 11.257379
| 10.786021
| 0
| 0
| 27.691829
| 21.125075
| 10.209528
| 0
| 11.984273
| 49.786545
| 0
| 22.160304
| 0
| 78.08
| 5.41499
| 9.589074
| 0
| 16.585908
| 15.356304
| 33.533013
| 0
| 17.837905
| 24.536074
| 25.897901
| 4.992405
| 0.546981
| 4.997009
| 37.440825
| 1.469582
| 2.787111
| -0.032886
| 1.952786
| 8.171927
| 0
| 0
| 0.166667
| 25
| 2
| 5
| 2
| 3
| 5
| 0
| 1
| 1
| 4
| 2
| 7
| 0
| 0
| 1
| 1
| 6
| 2.7593
| 100.0644
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 3
| 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
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C2N=C3C(=C4C5=C(C3=O)NC=C5C=CN4)C16C=C(C(=O)C=C6S2)Br
|
3,112
| 12.738291
| 12.738291
| 0.356609
| -0.926042
| 0.802071
| 339.483
| 310.251
| 339.231063
| 134
| 0
| 0.233716
| -0.368555
| 0.368555
| 0.233716
| 1.04
| 1.64
| 2.12
| 16.147939
| 9.73213
| 2.415838
| -2.361639
| 2.346912
| -2.471416
| 5.898388
| -0.122293
| 2.591182
| 2.502189
| 620.555222
| 18.449383
| 15.645092
| 15.645092
| 11.891589
| 8.919544
| 8.919544
| 7.025907
| 7.025907
| 4.860955
| 4.860955
| 3.559345
| 3.559345
| -2.2
| 333,329.678218
| 19.129073
| 8.255621
| 4.074327
| 150.618813
| 5.733667
| 5.41499
| 0
| 5.90718
| 0
| 0
| 14.678425
| 0
| 0
| 0
| 36.398202
| 51.811956
| 24.825282
| 5.693928
| 4.794537
| 5.90718
| 0
| 9.883888
| 5.733667
| 51.614443
| 6.544756
| 65.98516
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 34.419506
| 10.209528
| 0
| 45.37315
| 54.72778
| 0
| 0
| 0
| 59.22
| 5.41499
| 4.794537
| 0
| 5.90718
| 24.198431
| 12.108208
| 0
| 6.196844
| 48.530937
| 37.578837
| 5.733667
| 0
| 0
| 19.614018
| 0
| 6.657003
| -0.356609
| 16.213553
| 2.317801
| 9.4709
| 0
| 0.428571
| 25
| 2
| 4
| 0
| 0
| 0
| 1
| 1
| 2
| 3
| 1
| 4
| 8
| 0
| 0
| 0
| 2
| 3.3619
| 102.2484
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)N(CCC(C1=CC=CC=C1)(C2=CC=CC=N2)C(=O)N)C(C)C
|
3,113
| 12.833406
| 12.833406
| 0.021693
| -0.43197
| 0.142224
| 481.517
| 454.301
| 481.2186
| 184
| 0
| 0.271893
| -0.387608
| 0.387608
| 0.271893
| 0.828571
| 1.257143
| 1.714286
| 16.155492
| 10.294982
| 2.18037
| -2.043507
| 2.19056
| -2.284154
| 6.07158
| -0.104972
| 3.439582
| 1.665951
| 1,298.237411
| 25.697942
| 19.50765
| 19.50765
| 16.582626
| 10.517666
| 10.517666
| 7.876349
| 7.876349
| 5.133973
| 5.133973
| 3.446021
| 3.446021
| -4.81
| 47,843,044.114514
| 24.825005
| 10.416559
| 5.956674
| 200.323187
| 40.702121
| 17.081784
| 0
| 6.410095
| 17.721539
| 0
| 24.587432
| 0
| 0
| 0
| 0
| 18.199101
| 52.699125
| 22.897779
| 19.178149
| 47.029413
| 5.409284
| 19.018088
| 26.876683
| 6.420822
| 22.495122
| 53.871416
| 0
| 0
| 27.000822
| 17.062159
| 0
| 0
| 50.21331
| 25.937553
| 5.409284
| 37.886217
| 36.789632
| 0
| 0
| 0
| 181.06
| 11.814359
| 19.178149
| 0
| 30.402306
| 34.86011
| 0
| 18.199101
| 53.434846
| 0
| 21.267154
| 11.142951
| 4.705915
| 0
| 48.412812
| 17.834182
| 7.531833
| -1.219604
| 4.592861
| 5.566178
| 0.232693
| 5.009796
| 0.227273
| 35
| 7
| 13
| 0
| 0
| 0
| 0
| 3
| 3
| 8
| 6
| 13
| 10
| 0
| 0
| 0
| 3
| 0.83087
| 130.6964
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 4
| 4
| 0
| 0
| 0
| 3
| 5
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 1
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NC3=CN(C(=C3)C(=O)NCCC(=N)N)C)C)NC=O
|
3,114
| 12.113872
| 12.113872
| 0.362972
| -0.362972
| 0.465262
| 416.522
| 384.266
| 416.241258
| 162
| 0
| 0.414683
| -0.403793
| 0.414683
| 0.403793
| 0.766667
| 1.166667
| 1.533333
| 16.557816
| 10.160294
| 2.136838
| -2.171597
| 2.09633
| -2.323339
| 5.700466
| -0.671377
| 2.697326
| 1.579365
| 773.892175
| 21.932511
| 18.28329
| 18.28329
| 14.346244
| 10.114098
| 10.114098
| 7.403514
| 7.403514
| 4.595859
| 4.595859
| 2.833089
| 2.833089
| -3.16
| 3,508,921.349425
| 23.122195
| 11.747797
| 8.064561
| 177.796844
| 19.273545
| 14.095344
| 23.892711
| 12.393687
| 0
| 12.18648
| 0
| 18.723274
| 0
| 0
| 12.841643
| 24.974377
| 39.317591
| 0
| 28.197
| 12.18648
| 0
| 9.799819
| 14.095344
| 25.683286
| 27.184857
| 49.052843
| 0
| 11.499024
| 18.607925
| 9.589074
| 11.499024
| 0
| 49.171156
| 14.095344
| 0
| 25.683286
| 49.052843
| 0
| 0
| 0
| 66.84
| 0
| 9.589074
| 0
| 12.18648
| 24.588536
| 25.683286
| 0
| 48.421585
| 47.755965
| 0
| 9.473726
| 14.368858
| 0
| 27.387171
| 0
| 0
| 1.048204
| 7.167281
| 10.224558
| 1.251384
| 7.21921
| 0.454545
| 30
| 0
| 8
| 0
| 0
| 0
| 0
| 2
| 2
| 4
| 0
| 8
| 9
| 0
| 0
| 0
| 2
| 2.4574
| 111.012
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
|
C[N+]1=CC=CC(=C1)OC(=O)N(C)CCCCCCN(C)C(=O)OC2=C[N+](=CC=C2)C
|
3,115
| 5.341121
| 5.341121
| 0.920839
| 0.920839
| 0.573135
| 296.552
| 276.392
| 296.050933
| 94
| 0
| 0.146951
| -0.357394
| 0.357394
| 0.146951
| 0.75
| 1
| 1.1875
| 33.115854
| 10.574975
| 2.106732
| -2.229954
| 2.275962
| -2.279886
| 8.891246
| 0.481718
| 2.292488
| 4.041784
| 200.858919
| 12.552042
| 10.355847
| 13.621834
| 7.599284
| 5.523715
| 8.490042
| 3.043062
| 6.440025
| 2.227524
| 5.959014
| 1.140309
| 4.199059
| 0.48
| 2,714.305287
| 16.48
| 9.50395
| 5.70269
| 117.90714
| 9.799819
| 8.641068
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 24.435747
| 49.282745
| 26.179026
| 0
| 0
| 54.664611
| 0
| 9.799819
| 0
| 27.694949
| 26.179026
| 0
| 0
| 0
| 0
| 0
| 0
| 46.023543
| 44.619913
| 0
| 0
| 27.694949
| 0
| 0
| 0
| 0
| 6.48
| 0
| 0
| 0
| 0
| 0
| 34.820094
| 0
| 21.587796
| 0
| 37.494768
| 24.435747
| 1.841678
| 10.682241
| 4.329057
| 0
| 0
| 0
| 0
| 0
| 12.296283
| 3.184074
| 0.8
| 16
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 6
| 4
| 0
| 0
| 0
| 0
| 3.6212
| 86.22
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCN(CC)C(=S)SSC(=S)N(CC)CC
|
3,116
| 5.507495
| 5.507495
| 0.644046
| -2.022856
| 0.469026
| 274.413
| 255.261
| 274.028479
| 86
| 0
| 0.246843
| -0.321968
| 0.321968
| 0.246843
| 1.071429
| 1.642857
| 2.071429
| 32.921154
| 10.906062
| 2.17298
| -2.19068
| 2.603106
| -1.938756
| 8.675076
| 0.280427
| 2.134451
| 3.776797
| 167.969327
| 10.863961
| 9.023989
| 12.367906
| 6.681981
| 4.794993
| 10.178527
| 2.31291
| 10.136334
| 1.255623
| 7.976868
| 0.780365
| 6.642843
| 1.27
| 986.116566
| 15.27
| 9.492721
| 7.547184
| 100.808999
| 9.047494
| 0
| 0
| 5.693538
| 0
| 0
| 0
| 0
| 11.761885
| 0
| 18.305462
| 31.407184
| 11.505707
| 13.213764
| 9.047494
| 40.644003
| 0
| 0
| 0
| 20.771212
| 30.472325
| 0
| 0
| 0
| 0
| 0
| 0
| 28.837147
| 30.472325
| 20.85435
| 0
| 20.771212
| 0
| 0
| 0
| 0
| 18.46
| 5.693538
| 0
| 0
| 0
| 13.213764
| 17.258561
| 0
| 11.381725
| 25.609359
| 6.923737
| 20.85435
| 11.014989
| 8.96824
| 0
| 0
| -2.022856
| 3.307731
| 0
| 0
| 7.370786
| 0
| 1
| 14
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 6
| 9
| 0
| 0
| 0
| 0
| 3.7702
| 72.994
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
CCOP(=S)(OCC)SCCSCC
|
3,117
| 5.560053
| 5.560053
| 0.871239
| 0.871239
| 0.148757
| 718.946
| 668.546
| 718.398428
| 274
| 0
| 0.176905
| -0.496743
| 0.496743
| 0.176905
| 0.537037
| 0.962963
| 1.388889
| 16.467644
| 9.785559
| 2.298869
| -2.393833
| 2.357584
| -2.456869
| 6.205849
| -0.694946
| 3.801789
| 0.731686
| 2,460.907605
| 36.174422
| 31.482937
| 31.482937
| 26.594315
| 19.872491
| 19.872491
| 15.778548
| 15.778548
| 12.850273
| 12.850273
| 9.708965
| 9.708965
| -5.18
| 6,024,398,494,741.354
| 33.393408
| 13.90698
| 6.111757
| 315.430214
| 19.441683
| 11.499024
| 37.876887
| 0
| 0
| 0
| 9.799819
| 9.134199
| 0
| 0
| 12.132734
| 123.001509
| 55.744434
| 38.081556
| 18.607925
| 65.156597
| 0
| 19.767777
| 11.835812
| 38.772799
| 53.488134
| 97.583779
| 0
| 11.499024
| 18.607925
| 0
| 11.499024
| 0
| 73.25591
| 13.089513
| 11.835812
| 25.683286
| 97.583779
| 0
| 65.156597
| 0
| 64.28
| 0
| 0
| 0
| 0
| 0
| 60.547263
| 105.985507
| 14.219595
| 12.132734
| 114.353021
| 9.473726
| 15.895855
| 0
| 12.605286
| 10.142166
| 4.650873
| 3.528276
| 26.017417
| 14.564001
| 9.119742
| 3.476384
| 0.347826
| 54
| 2
| 8
| 0
| 2
| 2
| 4
| 4
| 8
| 4
| 2
| 8
| 9
| 0
| 2
| 2
| 10
| 7.9784
| 218.4434
| 0
| 0
| 0
| 0
| 0
| 4
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 2
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 10
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=CC2=C(C=C1)NC3=C2C4=C(C=C3)C=C[N+](=C4)CCN5CCC(CC5)C6CCN(CC6)CC[N+]7=CC8=C(C=CC9=C8C1=C(N9)C=CC(=C1)OC)C=C7
|
3,118
| 11.247199
| 11.247199
| 0.205195
| -0.205195
| 0.793622
| 233.098
| 223.018
| 232.017018
| 76
| 0
| 0.320817
| -0.330653
| 0.330653
| 0.320817
| 1.285714
| 1.928571
| 2.428571
| 35.498261
| 10.29724
| 2.045982
| -2.116159
| 2.244359
| -2.267315
| 6.417277
| 0.230479
| 2.109223
| 2.781208
| 352.665233
| 10.715178
| 7.843442
| 9.3553
| 6.502908
| 3.938156
| 4.694085
| 2.953468
| 3.767868
| 1.577052
| 2.316082
| 0.809164
| 1.107255
| -0.93
| 1,115.779106
| 11.146511
| 4.529875
| 2.786839
| 92.60398
| 10.216698
| 0
| 0
| 0
| 0
| 6.031115
| 0
| 4.794537
| 0
| 0
| 23.20188
| 18.199101
| 19.78273
| 10.045267
| 4.794537
| 34.920381
| 0
| 4.89991
| 0
| 0
| 19.412133
| 28.244368
| 0
| 0
| 5.316789
| 10.481923
| 0
| 23.20188
| 25.026368
| 0
| 0
| 0
| 18.199101
| 10.045267
| 0
| 0
| 32.34
| 0
| 4.794537
| 0
| 6.031115
| 15.732653
| 0
| 4.89991
| 32.294445
| 0
| 5.316789
| 23.20188
| 0
| 11.504681
| 12.680246
| 3.5401
| 0.623241
| 0
| 4.721456
| 0
| 0
| 3.319164
| 0.222222
| 14
| 1
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 1
| 5
| 1
| 0
| 0
| 0
| 1
| 3.0869
| 59.1677
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
|
CN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl
|
3,119
| 10.479352
| 10.479352
| 0.101852
| -0.635463
| 0.642372
| 144.214
| 128.086
| 144.11503
| 60
| 0
| 0.305987
| -0.481026
| 0.481026
| 0.305987
| 1.3
| 1.7
| 1.9
| 16.366456
| 9.988437
| 2.13273
| -2.072653
| 2.122093
| -2.120813
| 5.692966
| -0.14176
| 1.873443
| 3.609578
| 93.430714
| 7.983128
| 6.761239
| 6.761239
| 4.718744
| 3.947116
| 3.947116
| 2.612511
| 2.612511
| 1.623515
| 1.623515
| 1.088212
| 1.088212
| -0.53
| 134.887905
| 9.47
| 5.27017
| 3.486817
| 62.249602
| 5.106527
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 26.689118
| 12.841643
| 0
| 5.917906
| 9.901065
| 5.969305
| 0
| 0
| 5.917906
| 39.530761
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 11.075833
| 4.794537
| 5.917906
| 39.530761
| 0
| 0
| 0
| 0
| 37.3
| 5.969305
| 4.794537
| 0
| 5.917906
| 0
| 25.683286
| 0
| 0
| 13.847474
| 0
| 5.106527
| 0
| 0
| 10.479352
| 8.635463
| 0
| -0.737315
| 0
| 3.583611
| 4.038889
| 0
| 0.875
| 10
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 5
| 0
| 0
| 0
| 0
| 2.2874
| 40.9418
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCCC(CCC)C(=O)O
|
3,120
| 10.412139
| 10.412139
| 0.143542
| -3.896263
| 0.360863
| 225.181
| 209.053
| 225.076609
| 84
| 0
| 0.325062
| -0.480086
| 0.480086
| 0.325062
| 1.285714
| 1.857143
| 2.285714
| 31.190889
| 10.10603
| 2.128024
| -2.057691
| 2.349623
| -2.291978
| 7.512449
| -0.138223
| 2.00657
| 3.391717
| 226.120044
| 11.190234
| 7.795585
| 8.690013
| 6.327186
| 4.35679
| 6.154394
| 3.182357
| 4.958939
| 1.781727
| 2.680529
| 0.982277
| 1.617826
| -0.42
| 658.155034
| 13.58
| 6.136613
| 8.190655
| 82.275958
| 20.627018
| 6.041841
| 0
| 0
| 0
| 13.565068
| 9.359585
| 0
| 0
| 0
| 12.841643
| 12.841643
| 6.16191
| 0
| 24.252936
| 13.565068
| 0
| 0
| 5.733667
| 31.725127
| 6.16191
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 7.595762
| 33.066407
| 9.359585
| 0
| 25.683286
| 0
| 0
| 0
| 0
| 120.85
| 19.606908
| 9.359585
| 0
| 6.16191
| 25.683286
| 0
| 0
| 0
| 0
| 0
| 20.627018
| 10.412139
| 0
| 27.286144
| 8.418269
| 5.231412
| -1.041678
| -0.870317
| 1.765848
| 0
| -3.896263
| 0.857143
| 14
| 5
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 4
| 7
| 7
| 0
| 0
| 0
| 0
| 0.1364
| 50.9903
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
C(CCC(C(=O)O)N)CCP(=O)(O)O
|
3,121
| 10.458211
| 10.458211
| 0.099222
| -3.867896
| 0.361816
| 239.208
| 221.064
| 239.092259
| 90
| 0
| 0.325062
| -0.480086
| 0.480086
| 0.325062
| 1.2
| 1.733333
| 2.2
| 31.190889
| 10.087863
| 2.120822
| -2.057684
| 2.349901
| -2.291809
| 7.512449
| -0.138222
| 2.081092
| 3.331595
| 239.186528
| 11.897341
| 8.502692
| 9.397119
| 6.827186
| 4.85679
| 6.654394
| 3.53591
| 5.312492
| 2.031727
| 2.930529
| 1.159054
| 1.794603
| -0.42
| 1,105.059775
| 14.58
| 6.953818
| 9.874551
| 88.6409
| 20.627018
| 6.041841
| 0
| 0
| 0
| 13.565068
| 9.359585
| 0
| 0
| 0
| 19.262465
| 12.841643
| 6.16191
| 0
| 24.252936
| 13.565068
| 0
| 0
| 5.733667
| 38.145949
| 6.16191
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 7.595762
| 33.066407
| 9.359585
| 0
| 32.104108
| 0
| 0
| 0
| 0
| 120.85
| 19.606908
| 9.359585
| 0
| 6.16191
| 25.683286
| 6.420822
| 0
| 0
| 0
| 0
| 20.627018
| 10.458211
| 0
| 27.419821
| 8.463376
| 5.276419
| -1.009058
| -0.827053
| 2.891736
| 0
| -3.867896
| 0.875
| 15
| 5
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 4
| 7
| 8
| 0
| 0
| 0
| 0
| 0.5265
| 55.6073
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
|
C(CCCP(=O)(O)O)CCC(C(=O)O)N
|
3,122
| 11.31662
| 11.31662
| 0.13204
| -0.328426
| 0.435632
| 181.199
| 170.111
| 181.09636
| 70
| 0
| 0.299528
| -0.373334
| 0.373334
| 0.299528
| 1.615385
| 2.384615
| 3.153846
| 16.139192
| 10.230074
| 2.16945
| -2.235933
| 2.183768
| -2.346256
| 5.664024
| 0.803387
| 2.061467
| 2.533298
| 384.959559
| 9.422285
| 7.217269
| 7.217269
| 6.164704
| 4.06784
| 4.06784
| 3.103482
| 3.103482
| 1.914695
| 1.914695
| 1.30983
| 1.30983
| -1.72
| 999.811639
| 7.90494
| 2.649334
| 1.300433
| 74.560831
| 21.351223
| 11.505249
| 0
| 5.948339
| 5.559267
| 0
| 4.794537
| 0
| 4.983979
| 0
| 0
| 6.923737
| 12.586597
| 0
| 0
| 17.453588
| 0
| 9.967957
| 0
| 12.965578
| 22.912001
| 10.353804
| 0
| 0
| 21.926512
| 17.453588
| 0
| 0
| 22.554554
| 0
| 0
| 6.923737
| 4.794537
| 0
| 0
| 0
| 95.83
| 0
| 4.794537
| 0
| 17.549447
| 11.505249
| 6.544756
| 0
| 0
| 6.923737
| 20.601534
| 5.733667
| 0
| 0
| 17.684306
| 6.086991
| 5.520163
| 0.752966
| 0.221319
| 0
| 2.734256
| 0
| 0.428571
| 13
| 5
| 6
| 0
| 1
| 1
| 0
| 1
| 1
| 5
| 4
| 6
| 0
| 0
| 0
| 0
| 2
| -0.422
| 50.8445
| 0
| 0
| 0
| 1
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 3
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1CNC2=C(N1)C(=O)N=C(N2)N
|
3,123
| 10.717955
| 10.717955
| 0.15537
| -1.266892
| 0.663716
| 195.218
| 182.114
| 195.089543
| 76
| 0
| 0.323228
| -0.507967
| 0.507967
| 0.323228
| 1.428571
| 1.928571
| 2.357143
| 16.369165
| 9.940971
| 2.272972
| -2.183092
| 2.142874
| -2.462857
| 5.778426
| -0.14212
| 2.082299
| 2.786458
| 329.725277
| 10.767585
| 7.896534
| 7.896534
| 6.415521
| 4.218487
| 4.218487
| 3.565843
| 3.565843
| 1.996258
| 1.996258
| 1.113449
| 1.113449
| -1.55
| 1,007.832654
| 10.530321
| 3.673206
| 2.466838
| 81.981052
| 15.946722
| 11.288437
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 12.132734
| 24.619923
| 6.420822
| 0
| 15.007592
| 5.969305
| 0
| 0
| 5.733667
| 18.883484
| 0
| 29.82892
| 0
| 5.749512
| 5.733667
| 0
| 5.749512
| 0
| 21.721285
| 11.215359
| 0
| 12.487189
| 24.265468
| 0
| 0
| 0
| 83.55
| 11.508231
| 4.794537
| 0
| 12.170333
| 0
| 5.563451
| 19.056471
| 12.132734
| 0
| 0
| 15.946722
| 0
| 0
| 10.717955
| 17.799386
| 5.087902
| -0.881135
| 6.326681
| 0.238704
| 1.460506
| 0
| 0.3
| 14
| 4
| 4
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 3
| 4
| 3
| 0
| 0
| 0
| 1
| 0.7367
| 52.039
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(CC1=CC=C(C=C1)O)(C(=O)O)N
|
3,124
| 9.609835
| 9.609835
| 0.125386
| -0.539159
| 0.375186
| 301.515
| 262.203
| 301.298079
| 128
| 0
| 0.071308
| -0.394659
| 0.394659
| 0.071308
| 0.714286
| 1.095238
| 1.47619
| 16.279493
| 10.02038
| 2.118118
| -2.154021
| 2.132107
| -2.372047
| 4.696111
| 0.098993
| 2.503159
| 3.088882
| 199.657348
| 15.761302
| 14.23308
| 14.23308
| 10.218744
| 9.264697
| 9.264697
| 6.445092
| 6.445092
| 4.308487
| 4.308487
| 2.706995
| 2.706995
| -0.12
| 37,282.052065
| 20.88
| 16.253967
| 14.577747
| 131.871625
| 15.946722
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 90.394418
| 6.420822
| 0
| 18.752689
| 10.213055
| 0
| 0
| 0
| 5.733667
| 108.961047
| 6.606882
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 28.965744
| 0
| 0
| 96.81524
| 0
| 0
| 0
| 0
| 66.48
| 12.145807
| 5.106527
| 0
| 6.606882
| 0
| 12.841643
| 77.049859
| 0
| 0
| 6.923737
| 10.840195
| 0
| 0
| 0
| 18.43387
| 5.563653
| 0
| -0.470068
| 17.499018
| 2.140195
| 0
| 1
| 21
| 4
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 3
| 16
| 0
| 0
| 0
| 0
| 4.1482
| 91.38
| 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
| 11
| 0
|
CCCCCCCCCCCCCCCC(C(CO)N)O
|
3,125
| 5.716967
| 5.716967
| 0.218681
| 0.218681
| 0.722227
| 169.655
| 157.559
| 169.065827
| 60
| 0
| 0.040568
| -0.327656
| 0.327656
| 0.040568
| 1.363636
| 1.909091
| 2.363636
| 35.495691
| 10.089709
| 1.957552
| -2.033766
| 2.097212
| -2.170038
| 6.300798
| 0.738003
| 1.929127
| 2.661217
| 215.509272
| 8.267585
| 6.549173
| 7.305102
| 5.181541
| 3.682835
| 4.060799
| 2.807874
| 3.24431
| 1.470935
| 1.722911
| 0.992274
| 1.118262
| -0.53
| 285.510741
| 8.565511
| 3.744395
| 2.912433
| 72.169386
| 5.733667
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 23.733674
| 31.040744
| 11.064474
| 0
| 0
| 11.60094
| 0
| 0
| 5.733667
| 19.3864
| 0
| 34.851553
| 0
| 0
| 5.733667
| 0
| 0
| 11.60094
| 6.041841
| 6.420822
| 0
| 12.487189
| 24.265468
| 5.022633
| 0
| 0
| 26.02
| 0
| 0
| 0
| 6.041841
| 0
| 11.443455
| 5.563451
| 0
| 31.189205
| 0
| 17.334607
| 0
| 5.716967
| 0
| 0.776319
| 6.869679
| 0
| 8.006304
| 0.913858
| 1.99465
| 0
| 0.333333
| 11
| 2
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 1
| 2
| 2
| 0
| 0
| 0
| 1
| 2.2297
| 48.8054
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
|
CC(CC1=CC=C(C=C1)Cl)N
|
3,126
| 5.766468
| 5.766468
| 0.519607
| 0.519607
| 0.759586
| 183.682
| 169.57
| 183.081477
| 66
| 0
| 0.040568
| -0.316946
| 0.316946
| 0.040568
| 1.333333
| 1.916667
| 2.416667
| 35.495691
| 10.082763
| 1.987172
| -2.087677
| 2.101456
| -2.22853
| 6.3008
| 0.608413
| 2.087057
| 2.582475
| 230.098825
| 8.974691
| 7.471823
| 8.227752
| 5.719545
| 4.138177
| 4.516141
| 3.020313
| 3.456749
| 1.947945
| 2.199921
| 1.076105
| 1.202093
| -0.53
| 534.286508
| 9.557184
| 4.484454
| 2.838809
| 78.7443
| 5.316789
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 23.733674
| 38.088416
| 11.064474
| 0
| 0
| 11.60094
| 0
| 5.316789
| 0
| 19.3864
| 7.047672
| 34.851553
| 0
| 0
| 5.316789
| 0
| 0
| 11.60094
| 13.089513
| 6.420822
| 0
| 12.487189
| 24.265468
| 5.022633
| 0
| 0
| 12.03
| 0
| 0
| 0
| 0
| 6.041841
| 11.443455
| 5.563451
| 0
| 19.180406
| 24.37326
| 11.60094
| 0
| 5.766468
| 0
| 3.996751
| 1.320602
| 0
| 8.510564
| 1.049275
| 2.161317
| 1.972803
| 0.4
| 12
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 1
| 2
| 3
| 0
| 0
| 0
| 1
| 2.4904
| 53.6777
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(CC1=CC=C(C=C1)Cl)NC
|
3,127
| 12.500661
| 12.500661
| 0.043332
| -0.706446
| 0.504538
| 390.568
| 352.264
| 390.288243
| 158
| 0
| 0.219857
| -0.386209
| 0.386209
| 0.219857
| 1.071429
| 1.714286
| 2.392857
| 16.477534
| 10.007192
| 2.255222
| -2.327825
| 2.182964
| -2.494609
| 5.758585
| -0.122743
| 2.732687
| 1.811384
| 531.90879
| 20.028887
| 17.444764
| 17.444764
| 13.702709
| 11.028632
| 11.028632
| 7.813829
| 7.813829
| 5.434598
| 5.434598
| 3.69047
| 3.69047
| -1.43
| 2,086,330.356578
| 22.854908
| 13.697407
| 8.717505
| 170.008585
| 15.160179
| 6.103966
| 0
| 5.90718
| 0
| 0
| 9.694447
| 0
| 0
| 0
| 75.780502
| 11.984273
| 26.055091
| 19.255605
| 14.637928
| 5.90718
| 0
| 10.216698
| 0
| 70.436117
| 32.848033
| 35.895287
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 54.803491
| 9.5314
| 0
| 69.957728
| 30.331835
| 0
| 0
| 0
| 61.8
| 6.103966
| 9.901065
| 0
| 11.949021
| 26.179342
| 31.494608
| 32.104108
| 0
| 30.331835
| 17.140436
| 4.736863
| 5.416498
| 0
| 14.758932
| 13.981603
| 0.844429
| 0.043332
| 9.30388
| 8.191745
| 5.959581
| 0
| 0.695652
| 28
| 2
| 5
| 0
| 1
| 1
| 1
| 0
| 1
| 4
| 2
| 5
| 13
| 0
| 1
| 1
| 2
| 3.6777
| 113.2015
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 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
| 5
| 0
|
CCCCCCCCCC(=O)NC(CN1CCOCC1)C(C2=CC=CC=C2)O
|
3,128
| 12.666823
| 12.666823
| 0.052142
| -0.708667
| 0.240774
| 474.73
| 424.33
| 474.382143
| 194
| 0
| 0.219857
| -0.386209
| 0.386209
| 0.219857
| 0.882353
| 1.411765
| 1.970588
| 16.47754
| 10.006575
| 2.255569
| -2.327826
| 2.186132
| -2.494609
| 5.758607
| -0.122744
| 2.868835
| 1.591485
| 619.061543
| 24.271528
| 21.687404
| 21.687404
| 16.702709
| 14.028632
| 14.028632
| 9.935149
| 9.935149
| 6.934598
| 6.934598
| 4.75113
| 4.75113
| -1.43
| 39,303,728.457319
| 28.804759
| 18.842276
| 12.871822
| 208.198238
| 15.160179
| 6.103966
| 0
| 5.90718
| 0
| 0
| 9.694447
| 0
| 0
| 0
| 114.305432
| 11.984273
| 26.055091
| 19.255605
| 14.637928
| 5.90718
| 0
| 10.216698
| 0
| 108.961047
| 32.848033
| 35.895287
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 54.803491
| 9.5314
| 0
| 108.482658
| 30.331835
| 0
| 0
| 0
| 61.8
| 6.103966
| 9.901065
| 0
| 11.949021
| 26.179342
| 31.494608
| 70.629038
| 0
| 30.331835
| 17.140436
| 4.736863
| 5.446444
| 0
| 14.936479
| 14.105834
| 0.849092
| 0.052142
| 9.347723
| 16.750752
| 6.011535
| 0
| 0.758621
| 34
| 2
| 5
| 0
| 1
| 1
| 1
| 0
| 1
| 4
| 2
| 5
| 19
| 0
| 1
| 1
| 2
| 6.0183
| 140.9035
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 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
| 11
| 0
|
CCCCCCCCCCCCCCCC(=O)NC(CN1CCOCC1)C(C2=CC=CC=C2)O
|
3,129
| 12.25483
| 12.25483
| 0.049685
| -0.797941
| 0.149634
| 426.706
| 374.29
| 426.394171
| 178
| 0
| 0.303367
| -0.48122
| 0.48122
| 0.303367
| 0.666667
| 1.066667
| 1.433333
| 16.365309
| 9.947573
| 2.229664
| -2.279658
| 2.16948
| -2.399336
| 5.789578
| -0.873312
| 2.62517
| 3.557816
| 428.48487
| 22.66708
| 20.723303
| 20.723303
| 14.242201
| 12.782235
| 12.782235
| 10.379333
| 10.379333
| 5.844732
| 5.844732
| 4.340342
| 4.340342
| -0.9
| 1,606,863.967656
| 29.1
| 18.83601
| 21.800393
| 186.949887
| 9.589558
| 5.783245
| 0
| 0
| 0
| 5.969305
| 9.589074
| 0
| 0
| 0
| 96.81524
| 6.420822
| 18.759549
| 34.108594
| 19.178633
| 11.75255
| 0
| 0
| 5.917906
| 122.498526
| 27.687772
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 49.029881
| 9.589074
| 5.917906
| 122.498526
| 0
| 0
| 0
| 0
| 54.37
| 5.969305
| 9.589074
| 0
| 18.121973
| 17.324674
| 19.3864
| 83.470681
| 0
| 21.143016
| 6.923737
| 5.106527
| 0.698597
| 0
| 23.321147
| 9.092297
| 0
| -0.607446
| 0
| 21.009188
| 3.004142
| 6.148741
| 0.923077
| 30
| 1
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 4
| 22
| 0
| 0
| 0
| 0
| 7.0042
| 127.8122
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 13
| 0
|
CCCCCCCCCCCCCCCCCC(=O)CC(CC(=O)O)C[N+](C)(C)C
|
3,130
| 11.659753
| 11.659753
| 0.271988
| -1.045393
| 0.661972
| 253.323
| 238.203
| 253.077264
| 92
| 0
| 0.322469
| -0.47993
| 0.47993
| 0.322469
| 1.294118
| 1.941176
| 2.470588
| 32.116867
| 10.001298
| 2.171374
| -2.131736
| 2.09899
| -2.358386
| 7.797984
| -0.137976
| 2.339091
| 2.532687
| 380.596948
| 12.673362
| 9.296346
| 10.190773
| 8.130229
| 5.274598
| 5.907054
| 3.680763
| 4.045911
| 2.329949
| 2.770722
| 1.445836
| 1.740758
| -1.49
| 6,137.775848
| 13.574475
| 6.957666
| 4.907962
| 105.443263
| 10.423316
| 6.544756
| 0
| 5.90718
| 0
| 5.969305
| 9.589074
| 0
| 12.628789
| 0
| 30.331835
| 11.984273
| 5.752854
| 5.917906
| 14.695602
| 24.505274
| 0
| 5.316789
| 5.917906
| 6.420822
| 12.29761
| 35.895287
| 0
| 0
| 5.316789
| 0
| 0
| 12.628789
| 29.280622
| 16.009896
| 5.917906
| 5.563451
| 30.331835
| 0
| 0
| 0
| 66.4
| 5.969305
| 9.589074
| 0
| 18.369842
| 12.173675
| 5.563451
| 0
| 0
| 30.331835
| 17.945578
| 5.106527
| 0
| 4.121555
| 21.998929
| 10.838764
| 1.038912
| -1.233627
| 9.575056
| 0.56527
| -0.349305
| 0
| 0.333333
| 17
| 2
| 4
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 3
| 5
| 6
| 0
| 0
| 0
| 1
| 0.9759
| 68.1345
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C(C=C1)CC(CS)C(=O)NCC(=O)O
|
3,131
| 11.719191
| 11.719191
| 0.360238
| -0.365078
| 0.579623
| 312.365
| 292.205
| 312.136159
| 120
| 0
| 0.330272
| -0.49287
| 0.49287
| 0.330272
| 1
| 1.73913
| 2.434783
| 16.532545
| 10.153305
| 2.033208
| -2.071641
| 2.274181
| -2.041277
| 5.867279
| -0.13708
| 2.602185
| 1.856679
| 662.32476
| 16.493353
| 13.320709
| 13.320709
| 11.223877
| 7.334623
| 7.334623
| 4.85085
| 4.85085
| 3.297346
| 3.297346
| 2.083012
| 2.083012
| -2.75
| 179,394.649952
| 16.617612
| 8.634227
| 5.181144
| 135.855647
| 14.210589
| 0
| 11.499024
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 36.398202
| 29.335657
| 12.496842
| 20.826477
| 19.005126
| 12.045325
| 0
| 0
| 0
| 6.420822
| 20.826477
| 65.73386
| 0
| 11.499024
| 9.473726
| 0
| 11.499024
| 0
| 26.795782
| 15.952222
| 0
| 11.126903
| 54.606957
| 0
| 6.07602
| 0
| 44.76
| 0
| 4.794537
| 0
| 5.969305
| 24.526727
| 11.126903
| 6.07602
| 32.428349
| 36.398202
| 0
| 14.210589
| 15.581219
| 0
| 11.719191
| 0
| 1.978546
| 0.900832
| 15.338453
| 3.801421
| 0.360238
| 3.153434
| 0.210526
| 23
| 0
| 4
| 0
| 0
| 0
| 2
| 0
| 2
| 4
| 0
| 4
| 7
| 0
| 0
| 0
| 2
| 3.5029
| 89.685
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=C(C=C(C=C1)C=CC(=O)OCCC2=CC=CC=C2)OC
|
3,132
| 4.122176
| 4.122176
| 0.7025
| 0.7025
| 0.661485
| 163.184
| 154.112
| 163.085795
| 62
| 0
| 0.182256
| -0.360849
| 0.360849
| 0.182256
| 1.25
| 2.083333
| 2.833333
| 15.166642
| 10.457622
| 2.052507
| -2.09575
| 2.155496
| -2.107716
| 5.817038
| 1.055054
| 2.494897
| 2.73431
| 391.350995
| 8.552042
| 6.943555
| 6.943555
| 5.787694
| 3.602126
| 3.602126
| 2.692846
| 2.692846
| 1.626582
| 1.626582
| 1.091368
| 1.091368
| -1.65
| 938.081136
| 7.023795
| 2.438648
| 0.903038
| 69.47089
| 9.883888
| 11.844021
| 11.46504
| 0
| 0
| 0
| 0
| 14.951936
| 0
| 0
| 0
| 0
| 14.095344
| 6.32732
| 0
| 16.981741
| 0
| 19.935914
| 0
| 0
| 18.995254
| 12.65464
| 0
| 0
| 4.89991
| 5.817863
| 0
| 0
| 34.031258
| 0
| 0
| 0
| 12.65464
| 0
| 11.163878
| 0
| 57.7
| 0
| 0
| 0
| 0
| 5.647177
| 11.334563
| 6.32732
| 6.32732
| 18.995254
| 19.935914
| 0
| 0
| 0
| 17.065278
| 0
| 1.579815
| 0.858796
| 0
| 3.129815
| 0
| 3.866296
| 0.285714
| 12
| 1
| 5
| 0
| 0
| 0
| 0
| 2
| 2
| 4
| 1
| 5
| 1
| 0
| 0
| 0
| 2
| 0.4189
| 46.0107
| 0
| 0
| 0
| 0
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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=C1NC=N2
|
3,133
| 12.023125
| 12.023125
| 0.038994
| -0.038994
| 0.844455
| 264.328
| 248.2
| 264.126263
| 100
| 0
| 0.255886
| -0.377661
| 0.377661
| 0.255886
| 1
| 1.7
| 2.4
| 16.150004
| 10.038228
| 2.225062
| -2.114663
| 2.322489
| -2.075637
| 6.344141
| -0.110325
| 2.758719
| 1.979473
| 684.391121
| 14.11252
| 11.551614
| 11.551614
| 9.647867
| 6.548226
| 6.548226
| 5.04368
| 5.04368
| 3.430552
| 3.430552
| 2.317599
| 2.317599
| -2.55
| 53,982.605086
| 12.482111
| 4.851302
| 2.182084
| 118.088992
| 10.216698
| 0
| 0
| 0
| 5.90718
| 0
| 4.794537
| 0
| 0
| 0
| 30.331835
| 29.838573
| 36.606673
| 0
| 4.794537
| 28.931077
| 0
| 0
| 0
| 0
| 24.312042
| 59.65784
| 0
| 0
| 10.216698
| 11.374773
| 0
| 0
| 20.002524
| 4.794537
| 0
| 11.126903
| 48.530937
| 0
| 11.649125
| 0
| 32.34
| 0
| 4.794537
| 0
| 5.90718
| 0
| 28.07478
| 0
| 0
| 68.702301
| 10.216698
| 0
| 0
| 0
| 14.073225
| 2.88187
| 4.737896
| -0.038994
| 15.898709
| 1.931157
| 0
| 4.016137
| 0.117647
| 20
| 1
| 3
| 0
| 1
| 1
| 2
| 0
| 2
| 2
| 1
| 3
| 2
| 0
| 0
| 0
| 3
| 3.2453
| 83.7117
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN(C)C1=CC=C(C=C1)C=C2C3=CC=CC=C3NC2=O
|
3,134
| 11.947546
| 11.947546
| 0.035926
| -0.324491
| 0.755618
| 218.208
| 208.128
| 218.057909
| 82
| 0
| 0.231852
| -0.48949
| 0.48949
| 0.231852
| 0.8125
| 1.1875
| 1.5
| 16.51194
| 9.921841
| 2.333542
| -2.177349
| 2.261073
| -2.233425
| 6.248372
| 0.082895
| 2.330528
| 2.667135
| 454.495154
| 11.706742
| 8.942394
| 8.942394
| 7.701907
| 4.710343
| 4.710343
| 3.270329
| 3.270329
| 2.443251
| 2.443251
| 1.700765
| 1.700765
| -2.1
| 5,185.42503
| 10.418896
| 3.808863
| 1.306195
| 92.475756
| 9.473726
| 0
| 0
| 23.08482
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 24.265468
| 0
| 11.126903
| 14.219595
| 19.0628
| 11.56649
| 0
| 0
| 0
| 0
| 14.219595
| 46.910701
| 0
| 0
| 0
| 0
| 0
| 0
| 25.786085
| 9.473726
| 0
| 20.715977
| 35.783798
| 0
| 0
| 0
| 52.6
| 0
| 9.589074
| 0
| 23.08482
| 11.126903
| 0
| 14.219595
| 24.265468
| 0
| 0
| 9.473726
| 9.836873
| 0
| 23.895093
| 0
| 0.703981
| -0.720833
| 6.603405
| 0
| 0
| 2.681481
| 0.166667
| 16
| 0
| 4
| 1
| 0
| 1
| 1
| 0
| 1
| 4
| 0
| 4
| 2
| 0
| 0
| 0
| 2
| 1.57
| 56.147
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=C(C(=O)C2=CC=CC=C2C1=O)OC
|
3,135
| 14.642438
| 14.642438
| 0.074922
| -1.207085
| 0.23193
| 566.698
| 528.394
| 566.278072
| 218
| 0
| 0.320819
| -0.39168
| 0.39168
| 0.320819
| 0.47619
| 0.809524
| 1.142857
| 16.333473
| 9.905319
| 2.458675
| -2.355617
| 2.298116
| -2.49839
| 5.759633
| -0.040811
| 3.096435
| 1.564906
| 1,304.73317
| 29.476116
| 23.535876
| 23.535876
| 20.46106
| 14.350963
| 14.350963
| 10.982924
| 10.982924
| 8.122681
| 8.122681
| 5.70901
| 5.70901
| -4.01
| 3,518,716,985.637073
| 29.481271
| 13.768646
| 6.886497
| 246.469342
| 30.225929
| 12.207933
| 0
| 0
| 0
| 6.031115
| 0
| 4.794537
| 0
| 0
| 109.194607
| 46.222352
| 13.089513
| 25.297446
| 25.220647
| 6.031115
| 0
| 9.799819
| 0
| 63.436534
| 0
| 142.575316
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 60.548658
| 39.14492
| 0
| 33.380709
| 109.194607
| 0
| 0
| 0
| 104.47
| 24.291614
| 25.220647
| 0
| 32.334391
| 12.841643
| 33.380709
| 0
| 9.799819
| 109.194607
| 0
| 0
| 0
| 0
| 18.007367
| 42.615499
| 5.161116
| 0
| 32.584687
| -1.670868
| 0.302198
| 0
| 0.285714
| 42
| 4
| 7
| 0
| 1
| 1
| 4
| 0
| 4
| 5
| 4
| 7
| 10
| 0
| 1
| 1
| 5
| 4.0534
| 161.0932
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
|
C1=CC=C(C=C1)CC2C(C(C(N(C(=O)N2CC3=CC=C(C=C3)CO)CC4=CC=C(C=C4)CO)CC5=CC=CC=C5)O)O
|
3,136
| 12.169506
| 12.169506
| 0.332314
| -1.129194
| 0.218282
| 538.692
| 500.388
| 538.294391
| 208
| 0
| 0.166343
| -0.39872
| 0.39872
| 0.166343
| 0.5
| 0.875
| 1.25
| 16.344929
| 9.905457
| 2.463521
| -2.401771
| 2.313997
| -2.539652
| 5.412419
| -0.146839
| 3.015733
| 1.581724
| 1,265.506429
| 28.061903
| 22.498252
| 22.498252
| 19.38505
| 13.71201
| 13.71201
| 10.676475
| 10.676475
| 7.791298
| 7.791298
| 5.770154
| 5.770154
| -3.72
| 1,137,759,286.490615
| 27.83207
| 12.635842
| 6.525084
| 235.463484
| 26.786917
| 0
| 6.351836
| 0
| 0
| 0
| 9.799819
| 0
| 0
| 0
| 84.929139
| 59.360917
| 36.547967
| 12.207933
| 15.319582
| 11.374773
| 0
| 9.799819
| 0
| 56.574606
| 11.467335
| 131.448413
| 0
| 0
| 11.467335
| 11.374773
| 0
| 0
| 55.762852
| 25.931156
| 0
| 22.253806
| 109.194607
| 0
| 0
| 0
| 119.21
| 30.64345
| 15.319582
| 0
| 0
| 37.305929
| 22.253806
| 0
| 0
| 118.994427
| 0
| 11.467335
| 0
| 0
| 3.763791
| 35.773227
| 17.269689
| 0
| 33.673434
| -2.478102
| 0.664628
| 0
| 0.272727
| 40
| 7
| 7
| 0
| 1
| 1
| 4
| 0
| 4
| 7
| 5
| 7
| 8
| 0
| 1
| 1
| 5
| 3.3891
| 158.6832
| 0
| 3
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C(C=C1)CC2C(C(C(N(C(N2CC3=CC(=CC=C3)N)O)CC4=CC(=CC=C4)N)CC5=CC=CC=C5)O)O
|
3,137
| 5.428485
| 5.428485
| 0.734733
| 0.734733
| 0.729163
| 266.3
| 252.188
| 266.105528
| 100
| 0
| 0.131472
| -0.496542
| 0.496542
| 0.131472
| 0.9
| 1.7
| 2.4
| 16.47579
| 10.061682
| 2.079003
| -2.094045
| 2.321074
| -1.909931
| 5.895994
| 0.397566
| 2.536464
| 2.202271
| 742.052979
| 13.949383
| 11.329726
| 11.329726
| 9.813193
| 6.237691
| 6.237691
| 4.356226
| 4.356226
| 3.205572
| 3.205572
| 2.160054
| 2.160054
| -2.62
| 58,947.432209
| 12.415666
| 5.168442
| 2.159057
| 116.566433
| 9.473726
| 11.499024
| 0
| 0
| 0
| 0
| 9.967957
| 0
| 0
| 0
| 0
| 23.762553
| 41.672941
| 19.736296
| 9.473726
| 10.902925
| 0
| 9.967957
| 0
| 0
| 14.219595
| 48.922366
| 0
| 22.625927
| 9.473726
| 0
| 11.499024
| 0
| 24.187552
| 0
| 0
| 0
| 48.922366
| 0
| 22.029828
| 0
| 44.24
| 0
| 0
| 0
| 0
| 0
| 33.528852
| 0
| 26.613282
| 30.462312
| 16.034324
| 9.473726
| 10.679882
| 0
| 8.522338
| 0.960752
| 2.953374
| 1.487284
| 9.738251
| 5.381066
| 0
| 3.277052
| 0.125
| 20
| 0
| 4
| 0
| 0
| 0
| 1
| 2
| 3
| 4
| 0
| 4
| 3
| 0
| 0
| 0
| 3
| 3.314
| 78.078
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=CC2=C(C=C(C=N2)C3=CC=NC=C3)C(=C1)OC
|
3,138
| 10.943083
| 10.943083
| 0.238981
| -1.175323
| 0.366024
| 250.126
| 248.11
| 249.997434
| 90
| 0
| 0.34786
| -0.260966
| 0.34786
| 0.260966
| 0.833333
| 1.166667
| 1.444444
| 16.640412
| 10.209217
| 2.266746
| -1.980106
| 2.218
| -2.344581
| 6.357958
| -0.422185
| 2.284299
| 2.876122
| 673.68946
| 13.447229
| 8.393045
| 8.393045
| 8.396755
| 4.384886
| 4.384886
| 3.177768
| 3.177768
| 2.092079
| 2.092079
| 1.34078
| 1.34078
| -3.04
| 9,329.075939
| 11.44555
| 3.763624
| 1.706448
| 96.575097
| 0
| 10.714461
| 0
| 0
| 0
| 23.189132
| 29.817711
| 9.984809
| 0
| 0
| 0
| 0
| 0
| 21.979356
| 19.435696
| 23.189132
| 0
| 0
| 9.984809
| 0
| 0
| 43.075832
| 0
| 0
| 10.714461
| 11.374773
| 0
| 0
| 21.660982
| 9.589074
| 20.228637
| 0
| 22.117544
| 0
| 0
| 0
| 145.14
| 33.035754
| 29.817711
| 0
| 10.714461
| 0
| 12.132734
| 0
| 0
| 0
| 9.984809
| 0
| 0
| 0
| 47.723307
| 20.791693
| -1.639169
| -2.350646
| 1.474815
| 0
| 0
| 0
| 0
| 18
| 0
| 10
| 0
| 1
| 1
| 1
| 0
| 1
| 6
| 0
| 10
| 2
| 0
| 0
| 0
| 2
| -1.191
| 52.0768
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=C(C(=CC2=NC(=O)C(=O)N=C21)[N+](=O)[O-])[N+](=O)[O-]
|
3,139
| 9.454184
| 9.454184
| 0.074302
| -0.086625
| 0.468596
| 301.386
| 278.202
| 301.167794
| 118
| 0
| 0.157163
| -0.507956
| 0.507956
| 0.157163
| 0.954545
| 1.772727
| 2.5
| 16.303024
| 10.006785
| 2.047529
| -2.128701
| 2.243796
| -2.241803
| 5.400722
| 0.402758
| 2.470895
| 1.703445
| 613.031306
| 15.949383
| 12.78887
| 12.78887
| 10.541714
| 7.538282
| 7.538282
| 5.756388
| 5.756388
| 3.617806
| 3.617806
| 2.463683
| 2.463683
| -2.2
| 82,179.483733
| 16.17537
| 7.707406
| 4.968031
| 130.610713
| 20.636371
| 5.749512
| 11.499024
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 25.122838
| 67.241433
| 0
| 0
| 15.319582
| 0
| 0
| 5.316789
| 5.917906
| 19.76538
| 13.089513
| 53.591472
| 0
| 17.248535
| 5.316789
| 0
| 17.248535
| 0
| 28.409095
| 12.841643
| 5.917906
| 18.05064
| 42.464569
| 0
| 0
| 0
| 72.72
| 0
| 15.319582
| 0
| 11.499024
| 11.667418
| 37.058059
| 6.066367
| 18.199101
| 18.199101
| 12.240526
| 0
| 0
| 0
| 0
| 31.554978
| 2.126103
| 0.616682
| 12.279787
| 1.716352
| 3.872765
| 0
| 0.333333
| 22
| 4
| 4
| 0
| 0
| 0
| 2
| 0
| 2
| 4
| 4
| 4
| 7
| 0
| 0
| 0
| 2
| 2.8143
| 87.3201
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CC(CC1=CC(=CC=C1)O)CNCCC2=CC(=C(C=C2)O)O
|
3,140
| 12.403713
| 12.403713
| 0.007337
| -0.945736
| 0.34972
| 470.544
| 440.304
| 470.172287
| 178
| 0
| 0.513465
| -0.434277
| 0.513465
| 0.434277
| 1
| 1.625
| 2.1875
| 32.166364
| 10.114313
| 2.191064
| -2.170824
| 2.292262
| -2.463792
| 7.980993
| -0.127622
| 2.724876
| 2.816624
| 787.063192
| 23.932511
| 18.726276
| 19.542773
| 15.298463
| 10.160468
| 11.554315
| 6.426848
| 7.412447
| 3.936623
| 4.580573
| 2.54936
| 3.020764
| -2.95
| 6,210,885.581178
| 27.084423
| 14.951714
| 10.381276
| 191.228639
| 29.581029
| 6.041841
| 11.499024
| 11.814359
| 0
| 12.310731
| 9.589074
| 9.589074
| 11.761885
| 0
| 6.066367
| 56.393926
| 13.468494
| 13.213764
| 38.125601
| 35.886976
| 0
| 10.633577
| 0
| 39.654696
| 31.767143
| 23.762553
| 0
| 11.499024
| 20.107303
| 9.589074
| 11.499024
| 11.761885
| 61.934075
| 25.483622
| 0
| 32.755485
| 18.199101
| 0
| 0
| 0
| 129.26
| 18.352572
| 19.178149
| 0
| 43.071903
| 18.405095
| 5.752854
| 19.056471
| 31.675726
| 6.255769
| 10.633577
| 18.947452
| 19.70155
| 1.585651
| 47.106902
| 5.434621
| 0.709258
| 0.154346
| 4.026231
| 0.964696
| 5.150079
| 0
| 0.52381
| 32
| 2
| 10
| 0
| 0
| 0
| 1
| 0
| 1
| 9
| 2
| 11
| 12
| 0
| 0
| 0
| 1
| 2.6737
| 119.0594
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCOC(=O)OC1=C(C=C(C=C1)CCNC(=O)C(CCSC)NC(=O)C)OC(=O)OCC
|
3,141
| 14.945482
| 14.945482
| 0.063719
| -2.353438
| 0.146809
| 807.89
| 754.466
| 807.346605
| 314
| 0
| 0.407747
| -0.455738
| 0.455738
| 0.407747
| 0.948276
| 1.551724
| 2.103448
| 16.63725
| 9.444003
| 2.776367
| -2.669749
| 2.637919
| -2.814215
| 5.938738
| -0.345518
| 3.144412
| 1.485706
| 1,976.328971
| 42.749983
| 33.884962
| 33.884962
| 26.990415
| 19.334663
| 19.334663
| 17.573847
| 17.573847
| 12.567168
| 12.567168
| 9.55961
| 9.55961
| -4.67
| 1,464,011,835,189.8
| 42.922904
| 15.171694
| 7.09965
| 336.190909
| 49.427213
| 35.617967
| 17.488262
| 0
| 0
| 24.001156
| 9.589074
| 14.383612
| 0
| 0
| 62.378411
| 63.461081
| 25.180371
| 35.649037
| 68.08311
| 29.784401
| 0
| 5.316789
| 16.747887
| 127.700332
| 6.606882
| 82.936783
| 0
| 0
| 5.316789
| 4.794537
| 0
| 0
| 110.244343
| 38.067926
| 16.747887
| 90.194822
| 71.80988
| 0
| 0
| 0
| 224.45
| 112.421901
| 44.398795
| 0
| 29.737364
| 5.563451
| 6.923737
| 25.980209
| 83.149623
| 0
| 5.316789
| 23.684315
| 29.507859
| 0
| 68.909807
| 51.562414
| -8.135526
| -5.36348
| 14.627461
| -11.482331
| 11.790463
| 0
| 0.55814
| 58
| 5
| 15
| 3
| 1
| 4
| 2
| 0
| 2
| 14
| 5
| 15
| 8
| 2
| 1
| 3
| 6
| 3.2596
| 203.6044
| 0
| 4
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 5
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 5
| 0
| 0
| 0
| 3
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O
|
3,142
| 10.31572
| 10.31572
| 0.210483
| -0.741177
| 0.367079
| 328.496
| 296.24
| 328.24023
| 132
| 0
| 0.303155
| -0.481222
| 0.481222
| 0.303155
| 0.625
| 0.958333
| 1.291667
| 16.365132
| 10.209275
| 1.900512
| -1.869599
| 1.970672
| -1.90837
| 5.662985
| -0.136419
| 2.564288
| 3.51142
| 462.361587
| 17.719486
| 14.940519
| 14.940519
| 11.770056
| 8.887371
| 8.887371
| 5.3476
| 5.3476
| 3.1214
| 3.1214
| 1.846414
| 1.846414
| -2.09
| 164,317.014721
| 21.91
| 18.957824
| 19.91
| 147.221173
| 5.106527
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 79.835978
| 44.945751
| 6.420822
| 0
| 9.901065
| 5.969305
| 0
| 0
| 0
| 58.29031
| 0
| 72.912241
| 0
| 0
| 0
| 0
| 0
| 0
| 11.075833
| 4.794537
| 0
| 58.29031
| 72.912241
| 0
| 0
| 0
| 37.3
| 5.969305
| 4.794537
| 0
| 6.420822
| 6.420822
| 38.52493
| 0
| 0
| 12.15204
| 67.683938
| 5.106527
| 0
| 0
| 10.31572
| 8.491111
| 0
| -0.741177
| 0
| 32.453727
| 2.147285
| 0
| 0.409091
| 24
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 14
| 0
| 0
| 0
| 0
| 6.5489
| 105.0858
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 12
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O
|
3,143
| 10.349609
| 10.349609
| 0.297288
| -0.689927
| 0.265487
| 330.512
| 296.24
| 330.25588
| 134
| 0
| 0.30284
| -0.48123
| 0.48123
| 0.30284
| 0.666667
| 1.125
| 1.583333
| 16.365136
| 10.127838
| 1.94187
| -1.943266
| 2.038668
| -1.926116
| 5.660219
| -0.136651
| 2.564288
| 3.418852
| 425.250869
| 17.719486
| 15.200032
| 15.200032
| 11.770056
| 9.237541
| 9.237541
| 5.701154
| 5.701154
| 3.419131
| 3.419131
| 2.083779
| 2.083779
| -1.83
| 164,317.014721
| 22.17
| 19.217237
| 20.17
| 147.910776
| 5.106527
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 74.10476
| 51.366573
| 6.420822
| 0
| 9.901065
| 5.969305
| 0
| 0
| 0
| 71.131953
| 0
| 60.760201
| 0
| 0
| 0
| 0
| 0
| 0
| 11.075833
| 4.794537
| 0
| 71.131953
| 60.760201
| 0
| 0
| 0
| 37.3
| 5.969305
| 4.794537
| 0
| 0
| 6.420822
| 57.787395
| 0
| 0
| 0
| 67.683938
| 5.106527
| 0
| 0
| 10.349609
| 8.525
| 0
| -0.689927
| 0
| 31.331771
| 2.150213
| 0
| 0.5
| 24
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 15
| 0
| 0
| 0
| 0
| 6.7729
| 105.1798
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 10
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)O
|
3,144
| 10.371199
| 10.371199
| 0.332554
| -0.662778
| 0.225045
| 334.544
| 296.24
| 334.28718
| 138
| 0
| 0.30284
| -0.48123
| 0.48123
| 0.30284
| 0.666667
| 1.125
| 1.666667
| 16.365137
| 10.055473
| 1.961032
| -2.009229
| 2.111894
| -1.929369
| 5.660192
| -0.136654
| 2.564288
| 3.176155
| 352.981416
| 17.719486
| 15.719058
| 15.719058
| 11.770056
| 9.937881
| 9.937881
| 6.408261
| 6.408261
| 4.041466
| 4.041466
| 2.602404
| 2.602404
| -1.31
| 164,317.014721
| 22.69
| 19.736104
| 20.69
| 149.289982
| 5.106527
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 88.325609
| 38.52493
| 6.420822
| 0
| 9.901065
| 5.969305
| 0
| 0
| 0
| 96.81524
| 0
| 36.456121
| 0
| 0
| 0
| 0
| 0
| 0
| 11.075833
| 4.794537
| 0
| 96.81524
| 36.456121
| 0
| 0
| 0
| 37.3
| 5.969305
| 4.794537
| 0
| 0
| 6.420822
| 32.104108
| 51.366573
| 0
| 0
| 43.379858
| 5.106527
| 0
| 0
| 10.371199
| 8.54659
| 0
| -0.662778
| 0
| 29.250837
| 2.16082
| 0
| 0.681818
| 24
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 17
| 0
| 0
| 0
| 0
| 7.2209
| 105.3678
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 9
| 0
|
CCC=CCC=CCC=CCCCCCCCCCCCC(=O)O
|
3,145
| 5.940754
| 5.940754
| 0.843249
| 0.843249
| 0.470437
| 359.449
| 336.265
| 359.175404
| 136
| 0
| 0.373572
| -0.43864
| 0.43864
| 0.373572
| 0.962963
| 1.777778
| 2.62963
| 16.508734
| 10.260453
| 2.23084
| -2.142069
| 2.376446
| -2.330527
| 5.693514
| -0.674012
| 3.24084
| 1.50918
| 1,043.467897
| 18.639617
| 15.630691
| 15.630691
| 13.313193
| 9.322977
| 9.322977
| 6.21525
| 6.21525
| 4.605498
| 4.605498
| 3.346103
| 3.346103
| -3.27
| 2,870,567.809061
| 17.159265
| 7.539547
| 3.260973
| 158.84227
| 14.053924
| 6.544756
| 5.749512
| 11.46612
| 5.516701
| 5.890724
| 0
| 0
| 4.5671
| 0
| 42.493529
| 38.122596
| 12.611123
| 11.763406
| 13.721114
| 22.863127
| 0
| 0
| 0
| 20.392231
| 11.444666
| 84.608841
| 0
| 5.749512
| 14.203872
| 5.687386
| 5.749512
| 0
| 6.544756
| 6.544756
| 0
| 19.738198
| 83.135268
| 0
| 17.175741
| 0
| 29.49
| 0
| 0
| 0
| 0
| 0
| 47.399955
| 0
| 0
| 66.778303
| 35.447218
| 9.154014
| 14.041901
| 0
| 2.160394
| 0
| 3.128441
| 2.590022
| 16.184694
| 9.93026
| 5.964288
| 0
| 0.173913
| 27
| 0
| 4
| 0
| 1
| 1
| 2
| 1
| 3
| 3
| 0
| 4
| 5
| 0
| 0
| 0
| 4
| 5.0699
| 108.43
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCN1C2=CC=CC=C2OC1=CC=CC=CC3=[N+](C4=CC=CC=C4O3)CC
|
3,146
| 12.609635
| 12.609635
| 0.035589
| -0.241982
| 0.8624
| 324.38
| 304.22
| 324.147393
| 124
| 0
| 0.340086
| -0.458602
| 0.458602
| 0.340086
| 1.125
| 1.875
| 2.625
| 16.543628
| 9.715391
| 2.48843
| -2.538035
| 2.418759
| -2.627084
| 6.035914
| -0.144673
| 2.987623
| 1.32501
| 810.881162
| 16.258784
| 13.403645
| 13.403645
| 11.686673
| 8.743616
| 8.743616
| 7.361277
| 7.361277
| 5.997773
| 5.997773
| 4.870008
| 4.870008
| -2.14
| 696,101.163054
| 14.223999
| 5.178431
| 2.110113
| 139.515521
| 9.720841
| 11.887211
| 0
| 0
| 0
| 5.969305
| 9.694447
| 4.794537
| 0
| 0
| 18.199101
| 18.90801
| 47.942999
| 12.108208
| 14.325937
| 22.655475
| 0
| 9.883888
| 5.917906
| 43.870935
| 6.544756
| 36.025763
| 0
| 0
| 0
| 0
| 0
| 0
| 46.368843
| 9.5314
| 5.917906
| 36.041275
| 30.462312
| 0
| 10.902925
| 0
| 62.4
| 0
| 9.589074
| 0
| 17.991178
| 29.975135
| 36.586211
| 0
| 6.196844
| 24.265468
| 9.883888
| 4.736863
| 5.844173
| 0
| 29.977304
| 0.909173
| 1.560402
| 0.403394
| 8.577661
| 5.294246
| 0.600312
| 0
| 0.473684
| 24
| 1
| 5
| 0
| 4
| 4
| 1
| 1
| 2
| 4
| 1
| 5
| 2
| 0
| 4
| 4
| 6
| 2.519
| 88.7492
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C2CC3CC(CC1N3CC2=O)OC(=O)C4=CNC5=CC=CC=C54
|
3,147
| 5.825907
| 5.825907
| 0.80037
| 0.80037
| 0.279574
| 334.568
| 294.248
| 334.310441
| 138
| 0
| 0.137062
| -0.487724
| 0.487724
| 0.137062
| 0.708333
| 1.25
| 1.833333
| 16.477818
| 10.063523
| 2.137988
| -2.293243
| 2.121648
| -2.430289
| 5.20241
| -0.890113
| 2.571754
| 1.946255
| 388.216205
| 17.512379
| 16.434601
| 16.434601
| 11.638958
| 10.137472
| 10.137472
| 7.72644
| 7.72644
| 4.825543
| 4.825543
| 3.066414
| 3.066414
| -1.02
| 193,529.595885
| 21.023516
| 13.290911
| 11.505687
| 150.353827
| 9.219894
| 18.90115
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 76.489411
| 24.974377
| 0
| 20.6401
| 9.219894
| 0
| 0
| 0
| 0
| 71.131953
| 33.791739
| 30.331835
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 0
| 38.27477
| 0
| 0
| 71.131953
| 30.331835
| 0
| 0
| 0
| 9.23
| 0
| 0
| 0
| 0
| 0
| 23.384181
| 70.752973
| 0
| 30.331835
| 21.019081
| 4.736863
| 6.885283
| 0
| 0
| 0
| 0
| 0.982812
| 10.139744
| 14.095621
| 5.420183
| 4.643023
| 0.727273
| 24
| 0
| 2
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 0
| 2
| 15
| 0
| 0
| 0
| 1
| 6.0627
| 105.6234
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 8
| 0
|
CCCCCCCCCCCC[N+](C)(C)CCOC1=CC=CC=C1
|
3,148
| 11.185807
| 11.185807
| 0.206496
| -1.058712
| 0.516397
| 311.334
| 290.166
| 311.136887
| 122
| 0
| 0.320523
| -0.481222
| 0.481222
| 0.320523
| 1.272727
| 1.909091
| 2.409091
| 16.373817
| 9.827998
| 2.411415
| -2.201111
| 2.312849
| -2.364259
| 5.763507
| -0.142369
| 2.807041
| 2.85418
| 510.162062
| 16.861443
| 12.522051
| 12.522051
| 10.234959
| 6.994189
| 6.994189
| 5.514864
| 5.514864
| 3.912328
| 3.912328
| 2.599757
| 2.599757
| -2.15
| 53,493.783087
| 17.900378
| 7.743502
| 4.696424
| 127.880533
| 20.636371
| 6.041841
| 0
| 0
| 0
| 17.907916
| 14.383612
| 0
| 0
| 0
| 23.801165
| 19.76538
| 12.462662
| 12.338728
| 29.703194
| 17.907916
| 0
| 5.316789
| 17.753718
| 26.310137
| 6.544756
| 23.801165
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 45.814095
| 14.383612
| 17.753718
| 20.268296
| 23.801165
| 0
| 0
| 0
| 123.93
| 35.785569
| 14.383612
| 0
| 12.338728
| 6.544756
| 5.573105
| 6.07602
| 25.999515
| 0
| 5.316789
| 15.319582
| 0
| 0
| 32.846334
| 29.736687
| 0.829943
| -4.37983
| -0.882988
| 4.620098
| 3.729756
| 0
| 0.533333
| 22
| 4
| 7
| 0
| 1
| 1
| 0
| 0
| 0
| 4
| 4
| 7
| 7
| 0
| 1
| 1
| 1
| 0.9731
| 78.3561
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C=CC=C(C)C1CNC(C1CC(=O)O)C(=O)O)C(=O)O
|
3,149
| 12.488562
| 12.488562
| 0.047479
| -0.065345
| 0.514302
| 425.92
| 401.728
| 425.161853
| 156
| 0
| 0.326216
| -0.30554
| 0.326216
| 0.30554
| 0.9
| 1.666667
| 2.5
| 35.495692
| 10.041331
| 2.231151
| -2.320796
| 2.258548
| -2.374289
| 6.307412
| 0.182657
| 3.234707
| 1.20758
| 1,306.552308
| 20.664561
| 16.604651
| 17.36058
| 14.597357
| 10.396648
| 10.774613
| 7.986933
| 8.423369
| 6.13845
| 6.373547
| 4.648166
| 4.820269
| -2.77
| 12,343,200.702513
| 19.208801
| 7.81241
| 3.481203
| 177.429236
| 14.867867
| 0
| 0
| 0
| 0
| 11.379487
| 9.134199
| 9.589074
| 0
| 0
| 23.733674
| 56.139057
| 30.698743
| 22.066803
| 0
| 33.667743
| 0
| 24.002066
| 0
| 31.849062
| 19.634269
| 68.455764
| 0
| 0
| 11.379487
| 0
| 0
| 11.60094
| 43.636335
| 6.544756
| 0
| 25.304306
| 52.053644
| 5.022633
| 22.066803
| 0
| 78.82
| 0
| 9.589074
| 0
| 17.421328
| 11.56739
| 60.963537
| 0
| 6.066367
| 45.532402
| 14.867867
| 11.60094
| 3.701603
| 6.05135
| 32.948364
| 0.625025
| 3.4376
| 0
| 13.53586
| 2.780748
| 3.530561
| 0
| 0.363636
| 30
| 2
| 7
| 0
| 1
| 1
| 2
| 2
| 4
| 5
| 2
| 8
| 5
| 0
| 1
| 1
| 5
| 3.3532
| 119.4554
| 0
| 0
| 0
| 0
| 0
| 4
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 2
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CN(CCC1N2C3=C(C=C(C=C3)Cl)NC2=O)CCCN4C5=CC=CC=C5NC4=O
|
3,150
| 12.936933
| 12.936933
| 0.108783
| 0.108783
| 0.747461
| 379.5
| 350.268
| 379.214744
| 148
| 0
| 0.166202
| -0.492859
| 0.492859
| 0.166202
| 1
| 1.678571
| 2.357143
| 16.507853
| 9.85117
| 2.340516
| -2.324976
| 2.391365
| -2.338106
| 6.024698
| 0.089525
| 3.033559
| 1.336255
| 825.243947
| 19.509861
| 16.817858
| 16.817858
| 13.673366
| 10.22996
| 10.22996
| 8.070461
| 8.070461
| 6.285957
| 6.285957
| 4.712022
| 4.712022
| -2.33
| 3,746,809.960153
| 19.00679
| 8.356363
| 3.925173
| 167.004587
| 9.473726
| 0
| 17.282269
| 0
| 0
| 0
| 9.694447
| 0
| 0
| 0
| 30.331835
| 67.950342
| 18.026114
| 14.219595
| 14.268263
| 5.783245
| 0
| 4.89991
| 11.835812
| 32.228043
| 27.309108
| 59.154924
| 0
| 11.499024
| 9.473726
| 0
| 11.499024
| 0
| 37.992263
| 12.965578
| 11.835812
| 40.747357
| 42.464569
| 0
| 0
| 0
| 38.77
| 0
| 4.794537
| 0
| 11.701151
| 17.41693
| 43.602815
| 18.405095
| 14.219595
| 12.132734
| 35.231745
| 9.473726
| 10.773647
| 0
| 15.471439
| 0
| 3.308881
| 2.382056
| 14.515899
| 4.189756
| 3.268929
| 3.256059
| 0.458333
| 28
| 0
| 4
| 1
| 1
| 2
| 2
| 0
| 2
| 4
| 0
| 4
| 6
| 0
| 1
| 1
| 4
| 4.3611
| 110.1305
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=C(C=C2C(=C1)CC(C2=O)CC3CCN(CC3)CC4=CC=CC=C4)OC
|
3,151
| 9.270709
| 9.270709
| 0.033128
| -0.048287
| 0.518557
| 179.219
| 166.115
| 179.094629
| 70
| 0
| 0.157184
| -0.504253
| 0.504253
| 0.157184
| 1.153846
| 1.769231
| 2.461538
| 16.302925
| 9.882547
| 2.167178
| -2.210781
| 2.314388
| -2.271751
| 5.462912
| 0.400583
| 2.076299
| 2.429645
| 335.941785
| 9.422285
| 7.325149
| 7.325149
| 6.164704
| 4.458851
| 4.458851
| 3.612512
| 3.612512
| 2.563357
| 2.563357
| 1.811521
| 1.811521
| -1.22
| 1,021.53918
| 8.381488
| 2.923515
| 1.469549
| 76.813699
| 15.946722
| 0
| 11.499024
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 42.522102
| 6.041841
| 0
| 10.213055
| 0
| 0
| 0
| 5.733667
| 25.304306
| 0
| 23.259637
| 0
| 11.499024
| 5.733667
| 0
| 11.499024
| 0
| 16.254896
| 12.841643
| 0
| 17.547725
| 12.132734
| 0
| 0
| 0
| 66.48
| 0
| 10.213055
| 0
| 17.540864
| 0
| 30.389368
| 0
| 12.132734
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 18.530623
| 7.96583
| -0.081415
| 3.441382
| 2.64358
| 0
| 0
| 0.4
| 13
| 4
| 3
| 1
| 0
| 1
| 1
| 0
| 1
| 3
| 3
| 3
| 0
| 0
| 0
| 0
| 2
| 0.9138
| 49.772
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 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
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CC2=CC(=C(C=C2CC1N)O)O
|
3,152
| 12.241131
| 12.241131
| 0.099002
| -3.876635
| 0.847127
| 324.449
| 308.321
| 324.02722
| 108
| 0
| 0.247083
| -0.310095
| 0.310095
| 0.247083
| 1.526316
| 2.157895
| 2.684211
| 32.25926
| 10.051264
| 2.3855
| -2.270513
| 2.418555
| -2.328391
| 7.952212
| 0.477348
| 2.715069
| 2.644543
| 690.357013
| 14.422285
| 10.581353
| 13.030842
| 8.674887
| 5.813775
| 9.722911
| 4.554836
| 9.956721
| 3.164465
| 8.481549
| 2.179037
| 6.598519
| -0.48
| 14,628.79027
| 14.919338
| 4.812622
| 2.570269
| 116.531515
| 5.316789
| 8.418358
| 9.837253
| 10.023291
| 0
| 0
| 0
| 21.974568
| 0
| 11.336786
| 6.923737
| 25.955682
| 11.605292
| 5.249938
| 16.835594
| 31.19733
| 0
| 5.316789
| 5.138974
| 39.978433
| 6.544756
| 11.629819
| 0
| 0
| 10.455762
| 0
| 0
| 11.336786
| 28.630288
| 19.860544
| 0
| 31.873588
| 14.484725
| 0
| 0
| 0
| 106.33
| 25.110482
| 16.835594
| 0
| 14.460199
| 18.52903
| 11.336786
| 6.066367
| 6.923737
| 6.923737
| 5.316789
| 5.138974
| 47.270896
| 0.741645
| 0
| 7.727591
| 0.522199
| 0
| 1.233148
| 0.43449
| 4.232919
| -7.329554
| 0.6
| 19
| 3
| 6
| 0
| 1
| 1
| 0
| 1
| 1
| 6
| 2
| 9
| 3
| 0
| 0
| 0
| 2
| 0.612
| 73.3747
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CCNC1CC(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)C
|
3,153
| 2.406296
| 2.406296
| 1.053777
| 1.053777
| 0.808871
| 295.451
| 274.283
| 295.139471
| 108
| 0
| 0.023787
| -0.309092
| 0.309092
| 0.023787
| 1
| 1.714286
| 2.52381
| 32.166536
| 9.93412
| 2.168466
| -2.12464
| 2.39439
| -2.116496
| 7.982343
| 0.417082
| 2.650349
| 2.06595
| 608.620859
| 14.65649
| 12.672935
| 13.489431
| 10.25402
| 7.408632
| 8.39423
| 5.651732
| 6.668909
| 3.792716
| 4.915058
| 2.71153
| 3.782554
| -1.51
| 89,136.522508
| 14.428222
| 6.503797
| 3.224066
| 131.230602
| 4.89991
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 11.761885
| 48.54059
| 48.845992
| 17.193093
| 0
| 0
| 17.334989
| 0
| 4.89991
| 0
| 17.069159
| 20.6401
| 71.297311
| 0
| 0
| 0
| 0
| 0
| 11.761885
| 25.54001
| 5.752854
| 0
| 23.111176
| 59.50244
| 0
| 5.573105
| 0
| 3.24
| 0
| 0
| 0
| 0
| 0
| 18.718432
| 27.158942
| 0
| 11.761885
| 73.60221
| 0
| 0
| 1.944481
| 3.629766
| 0
| 5.613672
| 1.053777
| 17.598701
| 3.485333
| 1.084302
| 4.256635
| 0.263158
| 21
| 0
| 1
| 0
| 1
| 1
| 2
| 0
| 2
| 2
| 0
| 2
| 3
| 0
| 0
| 0
| 3
| 4.6757
| 92.695
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CN(C)CCC=C1C2=CC=CC=C2CSC3=CC=CC=C31
|
3,154
| 13.813244
| 13.813244
| 0.249424
| -0.592444
| 0.77403
| 378.516
| 348.276
| 378.230728
| 148
| 0
| 0.237555
| -0.378793
| 0.378793
| 0.237555
| 0.964286
| 1.535714
| 2.071429
| 16.477478
| 9.658641
| 2.54832
| -2.355078
| 2.468598
| -2.434542
| 5.944174
| -0.130971
| 3.061474
| 1.737894
| 732.206862
| 19.39913
| 16.718631
| 16.718631
| 13.763222
| 10.469866
| 10.469866
| 7.823464
| 7.823464
| 6.415176
| 6.415176
| 4.940686
| 4.940686
| -2.17
| 4,438,893.019058
| 19.159694
| 8.457968
| 3.356605
| 167.650875
| 9.636773
| 5.41499
| 0
| 5.90718
| 0
| 0
| 9.694447
| 0
| 0
| 0
| 60.663671
| 31.016218
| 32.096932
| 13.213764
| 9.5314
| 5.90718
| 0
| 9.799819
| 5.917906
| 18.759549
| 45.937546
| 71.790574
| 0
| 0
| 0
| 0
| 0
| 0
| 61.644545
| 14.946391
| 5.917906
| 24.471462
| 60.663671
| 0
| 0
| 0
| 32.78
| 5.41499
| 4.794537
| 0
| 11.825086
| 0
| 63.485271
| 0
| 0
| 17.032644
| 60.354583
| 4.736863
| 5.49861
| 0
| 18.334385
| 0
| 1.646681
| 0.506456
| 20.80838
| 1.005981
| 8.282839
| 0
| 0.458333
| 28
| 0
| 4
| 0
| 2
| 2
| 2
| 0
| 2
| 3
| 0
| 4
| 6
| 0
| 2
| 2
| 4
| 3.1733
| 111.284
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCN1CC(C(C1=O)(C2=CC=CC=C2)C3=CC=CC=C3)CCN4CCOCC4
|
3,155
| 12.991397
| 12.991397
| 0.0834
| -0.651427
| 0.633464
| 451.483
| 426.283
| 451.185569
| 172
| 0
| 0.266891
| -0.492842
| 0.492842
| 0.266891
| 1.030303
| 1.727273
| 2.454545
| 16.575448
| 10.172547
| 2.328191
| -2.367973
| 2.343332
| -2.540089
| 5.914688
| -0.141054
| 2.868323
| 1.283149
| 1,195.320822
| 22.949019
| 18.484432
| 18.484432
| 16.067213
| 10.685696
| 10.685696
| 7.809754
| 7.809754
| 5.876953
| 5.876953
| 4.079722
| 4.079722
| -3.95
| 45,997,301.068288
| 20.925167
| 8.530793
| 3.87911
| 190.357536
| 34.480939
| 12.424745
| 22.998047
| 12.052306
| 5.90718
| 0
| 4.794537
| 4.983979
| 4.983979
| 0
| 12.132734
| 18.199101
| 37.631617
| 19.736296
| 23.741989
| 28.576307
| 0
| 14.867867
| 0
| 6.103966
| 57.63908
| 36.398202
| 0
| 22.998047
| 29.581029
| 11.766202
| 22.998047
| 0
| 73.884516
| 4.794537
| 0
| 0
| 36.398202
| 0
| 10.902925
| 0
| 112.27
| 6.103966
| 4.794537
| 0
| 12.514062
| 71.8462
| 0
| 0
| 37.318606
| 23.099011
| 9.967957
| 24.681119
| 22.291806
| 0
| 25.965912
| 0.694391
| 6.888475
| 3.183564
| 10.91966
| -0.651427
| 2.397924
| 3.143028
| 0.347826
| 33
| 2
| 10
| 0
| 2
| 2
| 2
| 1
| 3
| 9
| 1
| 10
| 4
| 0
| 1
| 1
| 5
| 1.7178
| 122.2004
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 4
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4COC5=CC=CC=C5O4)N)OC
|
3,156
| 5.981337
| 5.981337
| 0.63711
| 0.63711
| 0.842864
| 279.383
| 258.215
| 279.162314
| 108
| 0
| 0.127143
| -0.488239
| 0.488239
| 0.127143
| 1
| 1.714286
| 2.52381
| 16.477748
| 9.933811
| 2.173857
| -2.116264
| 2.360886
| -2.11621
| 5.843927
| 0.307019
| 2.650349
| 2.06595
| 608.620859
| 14.65649
| 12.672935
| 12.672935
| 10.25402
| 7.408632
| 7.408632
| 5.651732
| 5.651732
| 3.792716
| 3.792716
| 2.71153
| 2.71153
| -2.06
| 89,136.522508
| 13.901815
| 6.146844
| 3.006126
| 126.221037
| 9.636773
| 12.356394
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 48.54059
| 43.28254
| 12.108208
| 0
| 4.736863
| 5.573105
| 0
| 4.89991
| 0
| 13.027704
| 20.6401
| 71.297311
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 0
| 25.54001
| 6.606882
| 0
| 23.111176
| 54.606957
| 0
| 5.573105
| 0
| 12.47
| 0
| 0
| 0
| 0
| 6.606882
| 18.71509
| 22.263459
| 0
| 6.066367
| 67.535843
| 4.736863
| 5.981337
| 0
| 2.210388
| 0
| 5.034968
| 0.97667
| 16.85472
| 3.37237
| 1.687399
| 4.215482
| 0.263158
| 21
| 0
| 2
| 0
| 1
| 1
| 2
| 0
| 2
| 2
| 0
| 2
| 3
| 0
| 0
| 0
| 3
| 3.9624
| 87.466
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN(C)CCC=C1C2=CC=CC=C2COC3=CC=CC=C31
|
3,157
| 13.030842
| 13.030842
| 0.638704
| -1.367591
| 0.548402
| 246.194
| 235.106
| 246.0652
| 94
| 0
| 0.330216
| -0.387528
| 0.387528
| 0.330216
| 1.411765
| 2.058824
| 2.588235
| 19.142227
| 10.138706
| 2.413961
| -2.162386
| 2.27104
| -2.381043
| 4.932604
| -0.035636
| 2.514854
| 2.455849
| 538.92313
| 12.740122
| 8.831101
| 8.831101
| 7.913591
| 4.941063
| 4.941063
| 3.856533
| 3.856533
| 2.675574
| 2.675574
| 1.707155
| 1.707155
| -1.51
| 6,697.057012
| 11.960432
| 4.058379
| 1.900233
| 94.090142
| 14.949918
| 12.207933
| 6.227901
| 5.817221
| 5.559267
| 5.689743
| 14.345615
| 4.794537
| 4.390415
| 0
| 0
| 6.923737
| 0
| 12.30081
| 19.340333
| 0
| 0
| 9.551078
| 0
| 31.463538
| 0
| 32.852149
| 0
| 0
| 11.24901
| 4.390415
| 0
| 0
| 38.076032
| 4.736863
| 5.817221
| 13.151638
| 15.785918
| 0
| 0
| 0
| 104.55
| 41.606031
| 24.192544
| 0
| 0
| 10.763943
| 0
| 6.923737
| 4.983979
| 0
| 0
| 4.736863
| 18.855154
| 0
| 23.964943
| 19.073433
| -2.061034
| -1.171812
| 0
| -3.828305
| 1.500954
| 0
| 0.555556
| 17
| 3
| 7
| 0
| 1
| 1
| 0
| 1
| 1
| 6
| 3
| 8
| 1
| 0
| 1
| 1
| 2
| -1.6852
| 52.8783
| 0
| 2
| 2
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)O
|
3,158
| 13.700927
| 13.700927
| 0.005967
| -2.218145
| 0.294218
| 545.541
| 514.293
| 545.189711
| 210
| 0
| 0.189516
| -0.511195
| 0.511195
| 0.189516
| 1.179487
| 1.871795
| 2.512821
| 16.693387
| 9.628067
| 2.562336
| -2.453278
| 2.513478
| -2.548137
| 6.189734
| -0.23982
| 2.904737
| 1.632121
| 1,290.397657
| 28.386022
| 21.364838
| 21.364838
| 18.427777
| 12.649836
| 12.649836
| 10.508795
| 10.508795
| 8.199343
| 8.199343
| 6.148635
| 6.148635
| -3.13
| 374,870,204.070754
| 27.43739
| 9.805924
| 4.185945
| 222.828918
| 45.476893
| 29.475774
| 23.639762
| 0
| 0
| 0
| 14.383612
| 0
| 0
| 0
| 12.132734
| 12.990104
| 42.013966
| 42.82096
| 54.126837
| 17.349735
| 0
| 0
| 17.56948
| 62.43102
| 13.71668
| 51.990543
| 0
| 5.749512
| 10.47053
| 0
| 5.749512
| 0
| 92.843869
| 14.268263
| 11.835812
| 46.902179
| 40.86364
| 0
| 0
| 0
| 206.07
| 96.397219
| 39.916249
| 0
| 34.443445
| 0
| 0
| 25.308899
| 6.923737
| 0
| 0
| 19.944256
| 17.049416
| 0
| 39.866834
| 53.839346
| 3.584373
| -6.244134
| 3.723832
| -4.987029
| 0.579114
| 1.338247
| 0.518519
| 39
| 7
| 12
| 3
| 1
| 4
| 1
| 0
| 1
| 12
| 6
| 12
| 5
| 1
| 1
| 2
| 5
| 0.239
| 132.0284
| 0
| 5
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 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
|
CC1C(C(CC(O1)OC2CC(CC3=C(C4C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O
|
3,159
| 13.635459
| 13.635459
| 0.032609
| -2.96589
| 0.142871
| 444.44
| 420.248
| 444.153266
| 170
| 0
| 0.211359
| -0.507178
| 0.507178
| 0.211359
| 1.125
| 1.75
| 2.3125
| 16.326807
| 9.527672
| 2.695109
| -2.532064
| 2.546243
| -2.730522
| 6.355429
| -0.177837
| 2.699638
| 2.04404
| 1,132.740039
| 23.858925
| 17.604179
| 17.604179
| 14.866708
| 10.015701
| 10.015701
| 8.792052
| 8.792052
| 6.979169
| 6.979169
| 5.564987
| 5.564987
| -3.21
| 8,427,682.935942
| 22.000761
| 6.893359
| 2.478484
| 182.429237
| 31.266304
| 17.081781
| 17.267395
| 11.56649
| 0
| 0
| 19.283521
| 0
| 0
| 0
| 19.056471
| 31.643069
| 11.491011
| 23.627165
| 39.916249
| 23.1089
| 0
| 4.89991
| 17.56948
| 30.588501
| 14.095344
| 46.355313
| 0
| 5.749512
| 5.733667
| 0
| 5.749512
| 0
| 79.624484
| 14.383612
| 11.835812
| 23.968546
| 35.22841
| 0
| 5.759165
| 0
| 181.62
| 75.638785
| 39.916249
| 0
| 11.312963
| 5.563451
| 0
| 25.061621
| 19.056471
| 0
| 0
| 5.733667
| 0
| 0
| 41.149271
| 53.870803
| 1.435367
| -8.973888
| 3.119966
| -1.609152
| 1.671065
| 2.919901
| 0.409091
| 32
| 7
| 10
| 3
| 0
| 3
| 1
| 0
| 1
| 10
| 6
| 10
| 1
| 2
| 0
| 2
| 4
| -0.5042
| 110.3454
| 0
| 4
| 3
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 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
|
CC1C2C(C3C(C(=O)C(=C(N)O)C(=O)C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)N(C)C)O
|
3,160
| 6.20838
| 6.20838
| 0.515347
| -0.515347
| 0.806748
| 270.376
| 248.2
| 270.173213
| 106
| 0
| 0.132121
| -0.362885
| 0.362885
| 0.132121
| 1.05
| 1.75
| 2.35
| 16.500568
| 9.914035
| 2.305152
| -2.302989
| 2.311315
| -2.315158
| 5.310185
| -0.013064
| 2.48297
| 2.287167
| 471.527918
| 14.424439
| 12.413041
| 12.413041
| 9.626846
| 6.884619
| 6.884619
| 5.265989
| 5.265989
| 3.407564
| 3.407564
| 2.13865
| 2.13865
| -1.71
| 37,542.512204
| 14.693973
| 6.638286
| 3.436438
| 120.771177
| 9.636773
| 5.601051
| 0
| 0
| 0
| 0
| 4.983979
| 0
| 0
| 0
| 36.398202
| 38.715267
| 12.7416
| 12.30081
| 4.736863
| 0
| 0
| 9.883888
| 0
| 12.524788
| 27.246982
| 65.98516
| 0
| 0
| 0
| 0
| 0
| 0
| 37.130871
| 10.337914
| 0
| 18.181117
| 54.72778
| 0
| 0
| 0
| 25.36
| 5.601051
| 0
| 0
| 0
| 6.606882
| 17.802136
| 0
| 0
| 56.69039
| 28.94036
| 4.736863
| 6.20838
| 0
| 6.601288
| 0
| 1.542442
| 0
| 16.199131
| 1.811338
| 3.629516
| 4.091239
| 0.352941
| 20
| 0
| 3
| 0
| 0
| 0
| 1
| 1
| 2
| 3
| 0
| 3
| 6
| 0
| 0
| 0
| 2
| 2.9233
| 81.639
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 0
| 0
| 0
| 0
|
CC(C1=CC=CC=C1)(C2=CC=CC=N2)OCCN(C)C
|
3,161
| 10.485065
| 10.485065
| 0.076159
| -1.245924
| 0.25815
| 521.574
| 490.326
| 521.227434
| 200
| 0
| 0.167146
| -0.496614
| 0.496614
| 0.167146
| 1.026316
| 1.763158
| 2.421053
| 16.562884
| 9.877909
| 2.435936
| -2.22125
| 2.346812
| -2.326334
| 5.823828
| -0.051066
| 3.49728
| 1.479961
| 1,389.744582
| 26.810826
| 21.352357
| 21.352357
| 18.443422
| 12.270998
| 12.270998
| 9.211259
| 9.211259
| 6.963731
| 6.963731
| 4.891847
| 4.891847
| -3.77
| 557,746,794.122169
| 25.861814
| 10.917288
| 4.763996
| 219.222121
| 34.84696
| 36.138243
| 23.209642
| 0
| 0
| 0
| 4.5671
| 14.951936
| 0
| 0
| 24.265468
| 35.746826
| 18.52903
| 27.153797
| 29.530171
| 16.981741
| 0
| 19.519035
| 0
| 37.381444
| 32.688022
| 71.809564
| 0
| 11.499024
| 14.790515
| 5.817863
| 11.499024
| 0
| 80.52175
| 4.736863
| 6.923737
| 28.836162
| 55.11921
| 0
| 11.163878
| 0
| 144.01
| 31.146682
| 15.319582
| 0
| 5.917906
| 35.025521
| 16.690354
| 17.22174
| 14.219595
| 30.331835
| 39.325196
| 14.210589
| 18.241498
| 0
| 13.231186
| 33.544919
| 4.190163
| 1.820258
| 14.015785
| -1.431048
| 2.136677
| 3.250562
| 0.37037
| 38
| 4
| 11
| 0
| 1
| 1
| 2
| 2
| 4
| 11
| 4
| 11
| 9
| 0
| 1
| 1
| 5
| 2.00742
| 139.3901
| 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
| 1
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CC=CC=C1C(CNC2=C3C(=NC=N2)N(C=N3)C4C(C(C(O4)CO)O)O)C5=CC(=CC(=C5)OC)OC
|
3,162
| 11.810232
| 11.810232
| 0.003599
| 0.003599
| 0.821633
| 302.418
| 276.21
| 302.199428
| 120
| 0
| 0.251262
| -0.371653
| 0.371653
| 0.251262
| 1.136364
| 1.954545
| 2.818182
| 16.48693
| 9.979809
| 2.244711
| -2.270495
| 2.245207
| -2.357642
| 5.964095
| 0.041255
| 2.575798
| 1.404361
| 497.615453
| 15.20046
| 13.221529
| 13.221529
| 10.843337
| 8.555012
| 8.555012
| 6.266116
| 6.266116
| 4.636709
| 4.636709
| 3.369909
| 3.369909
| -1.39
| 163,779.55369
| 15.503582
| 7.746286
| 3.871377
| 132.383809
| 14.953561
| 6.103966
| 0
| 0
| 5.90718
| 0
| 4.794537
| 0
| 0
| 0
| 24.619923
| 56.947374
| 18.71509
| 0
| 9.5314
| 5.90718
| 0
| 10.216698
| 0
| 38.208075
| 32.785908
| 35.392371
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 43.592997
| 4.736863
| 0
| 54.129515
| 24.265468
| 0
| 0
| 0
| 41.57
| 0
| 4.794537
| 0
| 12.011146
| 6.544756
| 24.154607
| 45.317556
| 0
| 24.265468
| 10.216698
| 4.736863
| 6.013917
| 0
| 14.379312
| 2.908735
| 1.786433
| 0.014397
| 7.756523
| 6.392857
| 5.081162
| 0
| 0.611111
| 22
| 1
| 4
| 0
| 2
| 2
| 1
| 0
| 1
| 3
| 1
| 4
| 6
| 0
| 1
| 1
| 3
| 2.7538
| 86.9932
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 2
| 0
|
C1CCN(CC1)CCCCOC2CNC(=O)C3=CC=CC=C23
|
3,163
| 10.020378
| 10.020378
| 0.354315
| -1.167589
| 0.767177
| 319.144
| 307.048
| 318.017412
| 108
| 0
| 0.164085
| -0.393567
| 0.393567
| 0.164085
| 1.2
| 1.9
| 2.55
| 35.498262
| 10.125606
| 2.432008
| -2.167239
| 2.336778
| -2.325887
| 6.422454
| -0.050837
| 2.935269
| 2.047108
| 647.664185
| 14.438793
| 10.148804
| 11.660662
| 9.524076
| 5.966754
| 6.722683
| 4.635728
| 5.450128
| 3.408179
| 4.130329
| 2.335265
| 2.651073
| -0.89
| 49,802.710076
| 14.064397
| 5.142069
| 2.088579
| 123.673506
| 24.623545
| 18.311899
| 6.227901
| 0
| 0
| 0
| 0
| 4.983979
| 0
| 0
| 23.20188
| 12.132734
| 0
| 34.01287
| 20.056445
| 34.235281
| 0
| 9.551078
| 0
| 24.5398
| 6.606882
| 28.505321
| 0
| 0
| 0
| 0
| 0
| 23.20188
| 49.789441
| 4.736863
| 0
| 6.227901
| 18.460054
| 10.045267
| 11.033401
| 0
| 87.74
| 24.5398
| 10.213055
| 0
| 6.606882
| 21.078668
| 0
| 6.32732
| 16.699834
| 0
| 4.983979
| 33.04527
| 7.011243
| 11.89763
| 4.160167
| 29.640159
| 1.214239
| 0
| 3.220203
| -2.540407
| -0.381011
| 0
| 0.416667
| 20
| 3
| 6
| 0
| 1
| 1
| 1
| 1
| 2
| 6
| 3
| 8
| 2
| 0
| 1
| 1
| 3
| 0.9546
| 72.7624
| 0
| 3
| 3
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 2
| 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(=CC(=C1Cl)Cl)N(C=N2)C3C(C(C(O3)CO)O)O
|
3,164
| 12.76035
| 12.76035
| 0.03217
| -0.089627
| 0.67183
| 317.473
| 286.225
| 317.235479
| 128
| 0
| 0.31324
| -0.463854
| 0.463854
| 0.31324
| 1.130435
| 1.782609
| 2.391304
| 16.53418
| 9.766172
| 2.31571
| -2.291491
| 2.363885
| -2.305146
| 5.782055
| -0.147313
| 2.607452
| 1.995997
| 449.969295
| 16.493353
| 14.669123
| 14.669123
| 11.25755
| 9.197684
| 9.197684
| 6.480825
| 6.480825
| 5.080121
| 5.080121
| 3.633523
| 3.633523
| -1.35
| 191,074.113063
| 17.995404
| 9.713951
| 5.347241
| 140.569663
| 9.636773
| 6.606882
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 63.441775
| 37.412514
| 6.544756
| 5.917906
| 9.5314
| 5.969305
| 0
| 4.89991
| 5.917906
| 51.869489
| 26.241151
| 35.895287
| 0
| 0
| 0
| 0
| 0
| 0
| 37.110366
| 9.5314
| 5.917906
| 57.43294
| 30.331835
| 0
| 0
| 0
| 29.54
| 0
| 4.794537
| 0
| 11.887211
| 12.524788
| 38.039364
| 19.262465
| 0
| 18.199101
| 30.880118
| 4.736863
| 5.665364
| 0
| 15.043497
| 0
| 1.117814
| 0.315336
| 10.200063
| 6.061393
| 7.596534
| 0
| 0.65
| 23
| 0
| 3
| 1
| 0
| 1
| 1
| 0
| 1
| 3
| 0
| 3
| 8
| 1
| 0
| 1
| 2
| 4.2355
| 94.505
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCN(CC)CCOC(=O)C(C1CCCCC1)C2=CC=CC=C2
|
3,165
| 12.194755
| 12.194755
| 0.073299
| -0.073299
| 0.727818
| 304.474
| 272.218
| 304.24023
| 124
| 0
| 0.135518
| -0.392551
| 0.392551
| 0.135518
| 1
| 1.727273
| 2.5
| 16.268899
| 9.44181
| 2.600994
| -2.602217
| 2.657926
| -2.547039
| 5.815595
| -0.148307
| 2.767057
| 1.645882
| 486.098916
| 15.698306
| 14.476418
| 14.476418
| 10.359844
| 9.568114
| 9.568114
| 9.570184
| 9.570184
| 8.758453
| 8.758453
| 7.378277
| 7.378277
| -0.37
| 125,331.096135
| 15.174911
| 4.815553
| 1.853407
| 134.605582
| 5.106527
| 5.783245
| 0
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 20.771212
| 79.447356
| 12.338728
| 6.103966
| 9.901065
| 5.783245
| 0
| 0
| 40.419511
| 78.241751
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 16.993739
| 4.794537
| 40.419511
| 72.137785
| 0
| 0
| 0
| 0
| 37.3
| 0
| 9.901065
| 0
| 17.436863
| 17.116141
| 37.016183
| 32.104108
| 0
| 0
| 20.771212
| 0
| 0
| 0
| 12.194755
| 10.50265
| 0.561093
| 3.739036
| 0
| 9.157078
| 7.012055
| 0
| 0.95
| 22
| 1
| 2
| 4
| 0
| 4
| 0
| 0
| 0
| 2
| 1
| 2
| 0
| 4
| 0
| 4
| 4
| 4.2051
| 87.2878
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 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
|
CC1CC2(C(CCC3C2CCC4(C3CCC4O)C)CC1=O)C
|
3,166
| 12.943033
| 12.943033
| 0.040357
| -0.331699
| 0.664952
| 379.435
| 357.259
| 379.169605
| 144
| 0
| 0.330307
| -0.305228
| 0.330307
| 0.305228
| 1.107143
| 1.892857
| 2.642857
| 19.142145
| 10.061424
| 2.165712
| -2.259973
| 2.198571
| -2.316373
| 5.954843
| 0.097498
| 3.045172
| 1.339541
| 1,079.104976
| 19.509861
| 15.527681
| 15.527681
| 13.614194
| 9.519482
| 9.519482
| 7.062404
| 7.062404
| 5.190519
| 5.190519
| 3.689988
| 3.689988
| -2.99
| 3,607,724.49063
| 18.376881
| 7.94124
| 3.821275
| 161.6464
| 4.983979
| 5.817221
| 5.783245
| 0
| 0
| 5.689743
| 14.261547
| 9.184952
| 0
| 0
| 18.208754
| 49.36378
| 37.191647
| 11.033401
| 9.184952
| 22.513686
| 0
| 14.450988
| 0
| 19.262465
| 19.634269
| 76.47191
| 0
| 0
| 5.689743
| 4.390415
| 0
| 0
| 39.868502
| 0
| 5.817221
| 29.620454
| 59.401494
| 0
| 16.730441
| 0
| 58.1
| 0
| 13.979489
| 0
| 17.290209
| 11.984273
| 49.206353
| 24.265468
| 4.5671
| 24.265468
| 15.959908
| 0
| 14.697728
| 0
| 29.659299
| 0
| 3.20838
| -0.291342
| 13.390915
| 4.077047
| 2.424639
| 0
| 0.272727
| 28
| 1
| 5
| 0
| 1
| 1
| 2
| 1
| 3
| 4
| 1
| 6
| 6
| 0
| 0
| 0
| 4
| 3.6784
| 107.8532
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CN(CC=C1N2C3=CC=CC=C3NC2=O)CCCC(=O)C4=CC=C(C=C4)F
|
3,167
| 9.387831
| 9.387831
| 0.153869
| -0.612708
| 0.781716
| 236.315
| 216.155
| 236.152478
| 94
| 0
| 0.089698
| -0.393635
| 0.393635
| 0.089698
| 1.058824
| 1.705882
| 2.294118
| 16.317133
| 10.202578
| 2.182099
| -2.362484
| 2.14896
| -2.485829
| 5.458137
| 0.057467
| 2.402946
| 1.821073
| 323.451164
| 12.087576
| 9.995597
| 9.995597
| 8.292025
| 6.106352
| 6.106352
| 4.459603
| 4.459603
| 3.173329
| 3.173329
| 2.183236
| 2.183236
| -1.1
| 10,111.595057
| 12.359368
| 6.002437
| 3.426582
| 102.088302
| 15.112965
| 0
| 0
| 0
| 0
| 0
| 4.89991
| 0
| 0
| 0
| 18.199101
| 12.132734
| 38.411168
| 12.710848
| 10.213055
| 5.687386
| 0
| 4.89991
| 0
| 6.103966
| 44.230574
| 30.331835
| 0
| 0
| 4.89991
| 5.687386
| 0
| 0
| 60.547595
| 0
| 0
| 0
| 30.331835
| 0
| 0
| 0
| 46.94
| 6.103966
| 5.106527
| 0
| 6.606882
| 6.544756
| 26.179026
| 5.687386
| 0
| 6.066367
| 34.065288
| 5.106527
| 0
| 0
| 4.543803
| 18.196164
| 1.259127
| 0
| 10.377244
| -0.612708
| 4.236371
| 0
| 0.538462
| 17
| 2
| 4
| 0
| 1
| 1
| 1
| 0
| 1
| 4
| 2
| 4
| 4
| 0
| 1
| 1
| 2
| 0.1618
| 68.1876
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CN(CCN1CC(CO)O)C2=CC=CC=C2
|
3,168
| 12.310508
| 12.310508
| 0.033068
| -0.033068
| 0.638404
| 360.538
| 324.25
| 360.266445
| 146
| 0
| 0.305293
| -0.461777
| 0.461777
| 0.305293
| 1.076923
| 1.807692
| 2.538462
| 16.544563
| 9.441673
| 2.610961
| -2.602713
| 2.662418
| -2.549782
| 5.815771
| -0.16497
| 2.926131
| 1.568287
| 598.260351
| 18.68987
| 17.052808
| 17.052808
| 12.291696
| 11.014526
| 11.014526
| 10.386441
| 10.386441
| 9.283888
| 9.283888
| 7.793358
| 7.793358
| -0.86
| 841,912.155121
| 18.500847
| 6.343674
| 2.592927
| 158.181242
| 4.736863
| 11.887211
| 0
| 0
| 0
| 5.969305
| 9.589074
| 0
| 0
| 0
| 27.694949
| 74.032366
| 24.17454
| 0
| 14.325937
| 11.75255
| 0
| 0
| 40.419511
| 91.58631
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.856517
| 14.325937
| 40.419511
| 85.482343
| 0
| 0
| 0
| 0
| 43.37
| 0
| 9.589074
| 0
| 23.406168
| 29.454869
| 31.098277
| 32.104108
| 0
| 6.923737
| 20.771212
| 4.736863
| 5.892004
| 0
| 24.229331
| 0
| 0.514931
| 3.530728
| 0
| 9.72449
| 8.941849
| 0
| 0.913043
| 26
| 0
| 3
| 4
| 0
| 4
| 0
| 0
| 0
| 3
| 0
| 3
| 2
| 4
| 0
| 4
| 4
| 5.166
| 101.452
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 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
|
CCC(=O)OC1CCC2C1(CCC3C2CCC4C3(CC(C(=O)C4)C)C)C
|
3,169
| 10.46904
| 10.46904
| 0.125185
| -1.477831
| 0.432761
| 213.189
| 202.101
| 213.063722
| 82
| 0
| 0.323048
| -0.50426
| 0.50426
| 0.323048
| 1.266667
| 1.866667
| 2.333333
| 16.371859
| 10.025352
| 2.235296
| -2.149317
| 2.280097
| -2.359609
| 5.738806
| -0.140867
| 2.194698
| 2.961122
| 378.765495
| 11.585422
| 7.661204
| 7.661204
| 6.930428
| 4.115194
| 4.115194
| 3.05701
| 3.05701
| 1.966306
| 1.966306
| 1.066819
| 1.066819
| -1.79
| 1,790.873725
| 11.2857
| 4.157882
| 2.362745
| 85.204577
| 26.159777
| 12.145807
| 11.499024
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 6.066367
| 17.696186
| 0
| 0
| 25.220647
| 5.969305
| 0
| 0
| 5.733667
| 12.145807
| 0
| 23.762553
| 0
| 11.499024
| 5.733667
| 0
| 11.499024
| 0
| 32.437256
| 4.794537
| 0
| 11.667418
| 18.199101
| 0
| 0
| 0
| 124.01
| 23.864624
| 9.901065
| 0
| 11.312963
| 0
| 12.132734
| 6.066367
| 0
| 0
| 0
| 21.05325
| 0
| 0
| 10.46904
| 36.131032
| 5.311664
| -2.144398
| 2.002107
| -1.436111
| 0
| 0
| 0.222222
| 15
| 6
| 6
| 0
| 0
| 0
| 1
| 0
| 1
| 5
| 5
| 6
| 3
| 0
| 0
| 0
| 1
| -0.4569
| 50.3426
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 2
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=C(C=C1C(C(C(=O)O)N)O)O)O
|
3,170
| 5.727662
| 5.727662
| 0.692751
| 0.692751
| 0.744048
| 276.605
| 261.485
| 275.007639
| 78
| 0
| 0.03508
| -0.298135
| 0.298135
| 0.03508
| 1.357143
| 2.071429
| 2.642857
| 79.918731
| 10.186389
| 2.042832
| -2.191034
| 2.170214
| -2.245446
| 9.103216
| 0.296878
| 2.202352
| 2.617406
| 277.744971
| 10.388905
| 8.340971
| 10.682896
| 6.774387
| 4.792937
| 6.120458
| 3.149161
| 4.381462
| 2.199746
| 3.142396
| 1.336024
| 1.985232
| -0.05
| 1,543.848485
| 12.021685
| 6.436743
| 3.600065
| 99.186761
| 0
| 0
| 0
| 0
| 0
| 0
| 4.89991
| 0
| 0
| 11.60094
| 41.052782
| 18.174575
| 23.442236
| 0
| 0
| 27.530884
| 0
| 4.89991
| 0
| 13.468494
| 18.969516
| 34.301639
| 0
| 0
| 0
| 0
| 0
| 27.530884
| 23.869426
| 6.544756
| 0
| 12.487189
| 28.738188
| 0
| 0
| 0
| 3.24
| 0
| 0
| 0
| 0
| 5.880003
| 19.634269
| 10.036171
| 0
| 6.066367
| 45.952692
| 11.60094
| 1.174095
| 9.273068
| 2.326481
| 0
| 1.318951
| 0.692751
| 8.310408
| 0
| 5.098692
| 0
| 0.454545
| 14
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 0
| 3
| 5
| 0
| 0
| 0
| 1
| 3.5098
| 65.813
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCN(CCCl)CC1=CC=CC=C1Br
|
3,171
| 9.855463
| 9.855463
| 0
| -1.176204
| 0.256699
| 209.203
| 204.163
| 208.955709
| 52
| 0
| 1
| -0.548213
| 1
| 0.548213
| 1.636364
| 2
| 2.090909
| null | null | null | null | null | null | null | null | 1.634374
| -0
| 144.053748
| 7.439158
| 6.787314
| 12.420307
| 4.036581
| 2.157098
| 2.973595
| 1.493978
| 2.525793
| 0.677944
| 1.301291
| 0.258199
| 0.387298
| 1.58
| 60.471844
| 18.380899
| 9.666356
| 11.58
| 120.890313
| 39.647637
| 0
| 0
| 0
| 0
| 59.114572
| 0
| 0
| 0
| 0
| 4.320534
| 0
| 7.047672
| 12.514062
| 69.015637
| 35.136502
| 0
| 4.89991
| 0
| 0
| 13.592428
| 0
| 0
| 0
| 64.221099
| 0
| 0
| 12.217873
| 28.782177
| 17.423326
| 0
| 0
| 0
| 0
| 0
| 0
| 43.37
| 5.969305
| 9.901065
| 0
| 69.979863
| 0
| 0
| 11.947582
| 0
| 0
| 24.846663
| 0
| 0.138148
| 8.9725
| 11.105463
| 9.855463
| 0
| -1.176204
| 0
| 0
| -0.233796
| 1.505093
| 0.5
| 11
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 7
| 2
| 0
| 0
| 0
| 0
| -7.4921
| 37.6
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN(CC(=O)[O-])C(=S)[S-].[Na+].[Na+]
|
3,172
| 9.97892
| 9.97892
| 0.094907
| -0.908426
| 0.453374
| 165.239
| 158.183
| 164.99182
| 52
| 0
| 0.322628
| -0.479926
| 0.479926
| 0.322628
| 1.888889
| 2.333333
| 2.444444
| 32.142671
| 10.607794
| 2.024815
| -2.113454
| 1.898887
| -2.268396
| 8.104644
| -0.136596
| 1.634374
| 3.632432
| 136.529325
| 7.439158
| 4.865244
| 6.576168
| 4.036581
| 2.196063
| 3.051525
| 1.532375
| 2.645246
| 0.698979
| 1.352074
| 0.270521
| 0.405781
| -0.29
| 60.471844
| 8.71
| 3.681806
| 4.228807
| 64.063514
| 10.006437
| 10.86529
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 12.628789
| 12.217873
| 0
| 7.047672
| 0
| 9.901065
| 35.136502
| 0
| 4.89991
| 0
| 0
| 13.592428
| 0
| 0
| 0
| 0
| 0
| 0
| 24.846663
| 33.888705
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 0
| 40.54
| 5.969305
| 4.794537
| 0
| 10.86529
| 0
| 0
| 4.89991
| 7.047672
| 0
| 24.846663
| 5.106527
| 0.289259
| 8.325093
| 11.340802
| 8.197531
| 0
| -0.908426
| 0
| 0
| -0.094907
| 1.57287
| 0.5
| 9
| 1
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 5
| 2
| 0
| 0
| 0
| 0
| 0.2175
| 41.8498
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 1
| 0
| 0
| 1
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN(CC(=O)O)C(=S)S
|
3,173
| 13.743422
| 13.743422
| 0.159572
| -1.673927
| 0.268713
| 509.515
| 482.299
| 509.179815
| 194
| 0
| 0.338956
| -0.50568
| 0.50568
| 0.338956
| 1.081081
| 1.783784
| 2.405405
| 16.533896
| 9.890194
| 2.524178
| -2.19561
| 2.507219
| -2.468819
| 6.263771
| -0.143028
| 3.542882
| 1.6053
| 1,493.188681
| 26.808672
| 21.268673
| 21.268673
| 17.60314
| 11.555235
| 11.555235
| 9.258568
| 9.258568
| 7.110314
| 7.110314
| 5.319976
| 5.319976
| -4.41
| 226,109,350.047086
| 24.291749
| 8.32457
| 3.226349
| 211.789642
| 39.254656
| 11.44344
| 17.037949
| 11.532757
| 5.90718
| 5.969305
| 9.589074
| 4.794537
| 0
| 0
| 6.923737
| 24.619923
| 23.915254
| 50.894115
| 38.437591
| 39.937427
| 0
| 4.983979
| 0
| 25.304306
| 45.200645
| 35.019932
| 0
| 22.998047
| 24.427287
| 11.374773
| 22.998047
| 0
| 68.273108
| 9.5314
| 0
| 46.175286
| 18.199101
| 0
| 10.902925
| 0
| 139.42
| 17.291475
| 19.490139
| 0
| 41.06412
| 39.402298
| 0
| 46.329204
| 12.132734
| 6.923737
| 10.300767
| 18.947452
| 21.207294
| 0
| 44.190471
| 14.310029
| 0.494053
| -0.900517
| 4.855586
| 0
| 3.565342
| 5.694408
| 0.346154
| 37
| 3
| 11
| 0
| 2
| 2
| 2
| 1
| 3
| 9
| 3
| 11
| 5
| 0
| 0
| 0
| 5
| 3.2031
| 134.5272
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 4
| 0
| 0
| 0
| 1
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 4
| 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
|
CC1CN(C2=CC(=C3C(=C12)C(=O)C(N3)(C)C(=O)OC)O)C(=O)C4=CC5=CC(=C(C(=C5N4)OC)OC)OC
|
3,174
| 13.66838
| 13.66838
| 0.030139
| -0.536285
| 0.37034
| 479.489
| 454.289
| 479.16925
| 182
| 0
| 0.353993
| -0.50567
| 0.50567
| 0.353993
| 0.942857
| 1.657143
| 2.314286
| 16.532839
| 9.986901
| 2.346278
| -2.168361
| 2.463076
| -2.292602
| 6.118037
| 0.059471
| 3.566897
| 1.615542
| 1,500.515643
| 25.015779
| 19.937775
| 19.937775
| 16.819631
| 10.928461
| 10.928461
| 8.401132
| 8.401132
| 6.454307
| 6.454307
| 4.908144
| 4.908144
| -4.34
| 111,242,815.972469
| 22.452119
| 8.154255
| 3.2422
| 199.880088
| 38.921846
| 17.137368
| 11.499024
| 5.749512
| 5.90718
| 5.969305
| 4.794537
| 4.794537
| 0
| 0
| 6.923737
| 23.762553
| 29.301478
| 45.159978
| 33.643054
| 39.369721
| 0
| 9.967957
| 0
| 12.841643
| 39.883856
| 41.216776
| 0
| 22.998047
| 19.110499
| 5.687386
| 22.998047
| 0
| 61.934916
| 4.736863
| 0
| 39.382025
| 24.265468
| 0
| 21.80585
| 0
| 126.11
| 5.969305
| 14.695602
| 0
| 23.268526
| 51.594232
| 10.949676
| 28.43919
| 29.165378
| 6.923737
| 9.967957
| 18.947452
| 21.212749
| 0
| 33.400862
| 12.085016
| 3.066747
| 0.435246
| 6.699754
| 0
| 2.404742
| 5.861551
| 0.28
| 35
| 3
| 10
| 0
| 1
| 1
| 2
| 2
| 4
| 7
| 3
| 10
| 5
| 0
| 0
| 0
| 5
| 3.9311
| 129.3492
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 1
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 4
| 0
| 0
| 0
| 1
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 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
|
CC1CN(C2=CC(=C3C(=C12)C=C(N3)C(=O)OC)O)C(=O)C4=CC5=CC(=C(C(=C5N4)OC)OC)OC
|
3,175
| 13.124526
| 13.124526
| 0.274605
| -3.211937
| 0.579498
| 411.317
| 399.221
| 409.944612
| 118
| 0
| 0.175019
| -0.223991
| 0.223991
| 0.175019
| 0.956522
| 1.521739
| 2.086957
| 79.918732
| 10.029303
| 2.133736
| -2.05528
| 2.412408
| -1.956525
| 9.108567
| 0.601637
| 2.891083
| 2.085302
| 943.263377
| 16.61252
| 12.085075
| 15.304064
| 10.842355
| 6.702003
| 10.20291
| 5.096747
| 9.543919
| 3.40189
| 6.217483
| 2.272777
| 4.530223
| -1.5
| 174,991.452311
| 16.361023
| 6.18538
| 3.54305
| 146.209378
| 0
| 5.817221
| 9.837253
| 0
| 0
| 0
| 0
| 12.808212
| 0
| 11.336786
| 24.265468
| 57.388682
| 16.696368
| 8.681899
| 12.808212
| 37.103983
| 0
| 0
| 0
| 4.895483
| 6.255769
| 64.20094
| 0
| 21.567502
| 0
| 4.390415
| 0
| 27.26673
| 14.673566
| 9.837253
| 5.817221
| 0
| 63.279202
| 0
| 21.567502
| 0
| 34.14
| 9.837253
| 12.808212
| 0
| 5.817221
| 4.895483
| 25.353917
| 18.388503
| 47.734988
| 6.066367
| 15.929944
| 0
| 37.210286
| 5.040697
| 1.294313
| 0
| 2.816203
| -0.274605
| 15.10408
| 1.187629
| 0
| -3.211937
| 0.058824
| 23
| 0
| 2
| 0
| 0
| 0
| 2
| 1
| 3
| 3
| 0
| 6
| 3
| 0
| 0
| 0
| 3
| 5.3872
| 95.9588
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
|
CS(=O)(=O)C1=CC=C(C=C1)C2=C(SC(=C2)Br)C3=CC=C(C=C3)F
|
3,176
| 12.07159
| 12.07159
| 0.14487
| -0.883276
| 0.245813
| 443.527
| 416.311
| 443.207767
| 168
| 0
| 0.310813
| -0.480772
| 0.480772
| 0.310813
| 1.030303
| 1.757576
| 2.393939
| 16.481232
| 9.906696
| 2.206409
| -2.143133
| 2.279711
| -2.456305
| 5.97172
| -0.138351
| 3.260536
| 1.529831
| 1,308.878559
| 23.534805
| 18.310335
| 18.310335
| 15.795734
| 10.64588
| 10.64588
| 8.152693
| 8.152693
| 5.6516
| 5.6516
| 3.796649
| 3.796649
| -4.1
| 30,878,856.475291
| 22.106749
| 9.178318
| 5.046254
| 191.270474
| 20.144157
| 11.499024
| 0
| 0
| 5.83562
| 5.969305
| 15.937488
| 0
| 0
| 0
| 36.398202
| 65.575746
| 12.393687
| 17.647133
| 20.047211
| 22.577374
| 0
| 4.5671
| 11.467335
| 25.42824
| 0
| 95.814079
| 0
| 11.499024
| 21.613482
| 0
| 11.499024
| 0
| 21.478552
| 11.215359
| 0
| 35.697773
| 79.123725
| 0
| 10.772448
| 0
| 129.09
| 11.887211
| 9.901065
| 0
| 12.001395
| 23.483297
| 21.899351
| 0
| 24.265468
| 66.349093
| 0
| 21.613482
| 7.698939
| 0
| 12.07159
| 17.609292
| 13.943107
| -0.029549
| 20.614376
| 3.878764
| 1.880147
| 0
| 0.153846
| 33
| 7
| 7
| 0
| 0
| 0
| 3
| 1
| 4
| 4
| 4
| 7
| 8
| 0
| 0
| 0
| 4
| 2.7861
| 128.097
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 3
| 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
|
CC(N)N1C=CC(=C1)OC2=CC=C(C=C2)C(CC3=CC4=C(C=C3)C=CC(=C4)C(=[NH2+])N)C(=O)O
|
3,177
| 12.063325
| 12.063325
| 0.001972
| -0.893276
| 0.234103
| 442.519
| 416.311
| 442.200491
| 168
| 0
| 0.310813
| -0.480772
| 0.480772
| 0.310813
| 1.030303
| 1.757576
| 2.393939
| 16.481232
| 9.906696
| 2.205762
| -2.143986
| 2.280055
| -2.141736
| 5.988044
| -0.138318
| 3.260536
| 1.529831
| 1,308.878559
| 23.534805
| 18.232985
| 18.232985
| 15.795734
| 10.607205
| 10.607205
| 8.111026
| 8.111026
| 5.629271
| 5.629271
| 3.784621
| 3.784621
| -4.1
| 30,878,856.475291
| 22.106749
| 9.178318
| 5.046254
| 191.270474
| 25.877825
| 17.334643
| 0
| 0
| 0
| 5.969305
| 10.203821
| 0
| 0
| 0
| 42.464569
| 59.509379
| 17.957139
| 12.083682
| 14.637928
| 22.577374
| 5.409284
| 4.5671
| 11.467335
| 25.42824
| 0
| 95.814079
| 0
| 11.499024
| 16.204198
| 0
| 11.499024
| 0
| 21.478552
| 11.215359
| 5.409284
| 35.697773
| 79.123725
| 0
| 10.772448
| 0
| 127.35
| 11.887211
| 9.901065
| 0
| 12.001395
| 29.046748
| 16.3359
| 0
| 30.331835
| 60.282726
| 0
| 21.613482
| 7.690377
| 0
| 12.063325
| 19.456209
| 13.687707
| -0.312256
| 20.351241
| 3.852686
| 1.877377
| 0
| 0.153846
| 33
| 6
| 7
| 0
| 0
| 0
| 3
| 1
| 4
| 5
| 4
| 7
| 8
| 0
| 0
| 0
| 4
| 4.60577
| 128.8913
| 1
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 3
| 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
|
CC(N)N1C=CC(=C1)OC2=CC=C(C=C2)C(CC3=CC4=C(C=C3)C=CC(=C4)C(=N)N)C(=O)O
|
3,178
| 12.191508
| 12.191508
| 0.236742
| 0.236742
| 0.536338
| 289.419
| 262.203
| 289.204179
| 116
| 0
| 0.163653
| -0.493601
| 0.493601
| 0.163653
| 1.142857
| 1.857143
| 2.52381
| 16.476719
| 10.06676
| 2.123451
| -2.254389
| 2.148718
| -2.311652
| 5.957756
| 0.095841
| 2.543696
| 1.759108
| 421.349396
| 14.916003
| 13.144179
| 13.144179
| 10.292025
| 8.277634
| 8.277634
| 5.80187
| 5.80187
| 4.046688
| 4.046688
| 2.658415
| 2.658415
| -1.35
| 73,339.832345
| 16.028029
| 8.830667
| 5.503594
| 127.839778
| 9.636773
| 5.749512
| 5.783245
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 19.76538
| 56.617446
| 18.52903
| 6.606882
| 9.5314
| 5.783245
| 0
| 4.89991
| 0
| 45.448667
| 26.241151
| 29.82892
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 0
| 36.924306
| 0
| 0
| 55.806656
| 24.265468
| 0
| 0
| 0
| 29.54
| 0
| 4.794537
| 0
| 5.783245
| 6.420822
| 50.395758
| 19.262465
| 0
| 24.265468
| 11.823647
| 4.736863
| 5.616751
| 0
| 14.597885
| 0
| 0.800788
| 1.094178
| 7.590484
| 6.707874
| 6.09204
| 0
| 0.611111
| 21
| 0
| 3
| 0
| 1
| 1
| 1
| 0
| 1
| 3
| 0
| 3
| 8
| 0
| 1
| 1
| 2
| 3.9242
| 86.0835
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CCCCOC1=CC=C(C=C1)C(=O)CCN2CCCCC2
|
3,179
| 12.128702
| 12.128702
| 0.16961
| 0.16961
| 0.714168
| 312.453
| 284.229
| 312.20893
| 124
| 0
| 0.155517
| -0.299694
| 0.299694
| 0.155517
| 1.130435
| 1.913043
| 2.652174
| 16.139643
| 9.482886
| 2.581517
| -2.554273
| 2.646488
| -2.490513
| 5.918834
| -0.12653
| 2.851291
| 1.724354
| 627.752828
| 16.405413
| 14.600589
| 14.600589
| 10.859844
| 9.297713
| 9.297713
| 8.917993
| 8.917993
| 8.00649
| 8.00649
| 6.664798
| 6.664798
| -1.18
| 209,150.76906
| 15.353686
| 4.908423
| 1.99355
| 138.958607
| 0
| 5.783245
| 5.783245
| 0
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 25.999515
| 79.260669
| 12.338728
| 0
| 9.589074
| 11.56649
| 0
| 0
| 34.501605
| 59.296141
| 0
| 23.801165
| 0
| 0
| 0
| 0
| 0
| 0
| 11.56649
| 9.589074
| 34.501605
| 59.296141
| 23.801165
| 0
| 0
| 0
| 34.14
| 0
| 9.589074
| 0
| 16.747887
| 35.74103
| 12.841643
| 24.835569
| 6.923737
| 6.07602
| 25.999515
| 0
| 0
| 0
| 23.952695
| 0
| 1.627091
| 2.826897
| 0
| 12.88361
| 6.54304
| 0
| 0.714286
| 23
| 0
| 2
| 4
| 0
| 4
| 0
| 0
| 0
| 2
| 0
| 2
| 1
| 2
| 0
| 2
| 4
| 4.4995
| 90.787
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)C1CCC2C1(CCC3C2C=CC4=CC(=O)CCC34C)C
|
3,180
| 11.997723
| 11.997723
| 0.042107
| -0.982092
| 0.646083
| 254.246
| 240.134
| 254.101505
| 98
| 0
| 0.331703
| -0.393614
| 0.393614
| 0.331703
| 1.333333
| 2
| 2.611111
| 16.317075
| 10.344489
| 2.151223
| -2.090894
| 2.056102
| -2.375054
| 5.694126
| 0.082019
| 2.769739
| 2.736464
| 696.191196
| 13.447229
| 10.068692
| 10.068692
| 8.468433
| 5.367865
| 5.367865
| 4.111303
| 4.111303
| 2.835394
| 2.835394
| 1.82018
| 1.82018
| -1.93
| 13,114.712555
| 12.524931
| 4.389544
| 1.749041
| 101.347309
| 14.780154
| 0
| 11.163878
| 0
| 5.559267
| 5.689743
| 13.928736
| 9.778516
| 0
| 0
| 0
| 0
| 14.095344
| 25.582925
| 10.213055
| 11.163878
| 0
| 18.685277
| 14.095344
| 12.648723
| 6.606882
| 27.165405
| 0
| 0
| 11.24901
| 0
| 0
| 0
| 41.609181
| 20.6401
| 0
| 0
| 15.916394
| 0
| 11.163878
| 0
| 102.28
| 23.959859
| 14.695602
| 0
| 17.708634
| 0
| 4.5671
| 29.556863
| 0
| 0
| 4.983979
| 5.106527
| 3.669041
| 0
| 27.664152
| 18.203277
| -0.447652
| 0
| 0
| 0.383371
| -0.368852
| 2.896663
| 0.5
| 18
| 2
| 8
| 0
| 0
| 0
| 0
| 2
| 2
| 8
| 2
| 8
| 3
| 0
| 0
| 0
| 2
| -2.2131
| 63.3076
| 0
| 2
| 2
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CO)O
|
3,181
| 11.732651
| 11.732651
| 0.175242
| -0.843523
| 0.694561
| 333.138
| 320.034
| 332.000784
| 104
| 0
| 0.32998
| -0.393569
| 0.393569
| 0.32998
| 1.578947
| 2.315789
| 2.894737
| 79.918728
| 10.16731
| 2.345083
| -2.141582
| 2.267051
| -2.331182
| 9.109293
| -0.045893
| 2.736259
| 2.381025
| 593.483721
| 13.991199
| 9.822665
| 11.408662
| 9.062081
| 5.631064
| 6.546739
| 4.158452
| 4.687117
| 2.932249
| 3.196582
| 1.951658
| 2.236437
| -1.22
| 22,056.987348
| 14.194644
| 5.826192
| 2.863256
| 115.832436
| 14.949918
| 12.331868
| 0
| 0
| 5.559267
| 5.689743
| 14.345615
| 4.794537
| 0
| 0
| 15.929944
| 11.061308
| 12.617665
| 18.2743
| 14.949918
| 22.005964
| 0
| 9.551078
| 0
| 24.856656
| 6.606882
| 37.583668
| 0
| 0
| 11.24901
| 0
| 0
| 15.929944
| 38.578948
| 4.736863
| 0
| 18.212174
| 20.771206
| 0
| 6.07602
| 0
| 104.55
| 29.684844
| 14.695602
| 0
| 18.591155
| 0
| 0
| 21.825251
| 0
| 0
| 20.913922
| 9.84339
| 6.564884
| 3.052144
| 26.909094
| 18.650826
| -0.843769
| 0
| 0
| 0.746256
| -0.329434
| 0
| 0.454545
| 19
| 3
| 7
| 0
| 1
| 1
| 0
| 1
| 1
| 6
| 3
| 8
| 3
| 0
| 1
| 1
| 2
| -0.4571
| 70.9033
| 0
| 2
| 2
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(C(OC1N2C=C(C(=O)NC2=O)C=CBr)CO)O
|
3,182
| 12.766839
| 12.766839
| 0.058333
| -3.304893
| 0.674234
| 403.548
| 374.316
| 403.191866
| 150
| 0
| 0.229319
| -0.334422
| 0.334422
| 0.229319
| 1.142857
| 1.821429
| 2.428571
| 32.233102
| 9.885078
| 2.278275
| -2.278955
| 2.188314
| -3.129844
| 7.9152
| -0.90544
| 2.65637
| 1.491455
| 918.166923
| 20.148054
| 16.494436
| 17.310933
| 13.298645
| 9.734599
| 11.626011
| 7.699137
| 9.447592
| 5.285412
| 5.891905
| 3.793021
| 4.357256
| -2.25
| 1,646,906.774624
| 20.483382
| 8.83544
| 5.872787
| 166.583729
| 4.89991
| 0
| 17.171101
| 10.023291
| 0
| 0
| 9.516632
| 13.401776
| 0
| 0
| 0
| 30.331835
| 49.066858
| 32.31086
| 23.096222
| 21.493922
| 0
| 0
| 5.917906
| 26.186202
| 30.612133
| 59.415877
| 0
| 0
| 14.605983
| 5.687386
| 0
| 0
| 40.09108
| 16.444113
| 12.841643
| 34.587488
| 42.464569
| 0
| 0
| 0
| 81.82
| 10.023291
| 13.212334
| 0
| 11.701151
| 11.250838
| 45.152503
| 11.387856
| 29.165378
| 0
| 34.828912
| 0
| 24.969826
| 0
| 17.718393
| 0
| 3.565908
| 0.222197
| 12.991759
| 3.924275
| 5.162535
| -3.304893
| 0.428571
| 28
| 3
| 6
| 0
| 1
| 1
| 1
| 1
| 2
| 3
| 2
| 7
| 7
| 0
| 1
| 1
| 3
| 0.90092
| 108.9654
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=[NH+]C(=CC=C1)CC[NH+]2CCC(CC2)C(=O)C3=CC=C(C=C3)NS(=O)(=O)C
|
3,183
| 12.75258
| 12.75258
| 0.029687
| -3.30987
| 0.72189
| 401.532
| 374.316
| 401.177313
| 150
| 0
| 0.229319
| -0.302901
| 0.302901
| 0.229319
| 1.142857
| 1.821429
| 2.428571
| 32.233102
| 9.885078
| 2.252792
| -2.307886
| 2.22765
| -2.371473
| 7.915201
| 0.084064
| 2.65637
| 1.491455
| 918.166923
| 20.148054
| 16.388863
| 17.20536
| 13.298645
| 9.569836
| 11.461248
| 7.452049
| 9.200504
| 5.061204
| 5.667697
| 3.58247
| 4.146705
| -2.25
| 1,646,906.774624
| 20.483382
| 8.83544
| 5.872787
| 166.583729
| 4.89991
| 0
| 5.783245
| 10.023291
| 0
| 0
| 14.500611
| 8.417797
| 0
| 0
| 6.066367
| 69.253096
| 41.522178
| 6.255769
| 13.212334
| 21.493922
| 0
| 9.883888
| 5.917906
| 26.186202
| 30.612133
| 59.415877
| 0
| 0
| 4.722095
| 5.687386
| 0
| 0
| 49.974969
| 16.444113
| 12.841643
| 34.587488
| 42.464569
| 0
| 0
| 0
| 79.37
| 10.023291
| 13.212334
| 0
| 11.701151
| 11.250838
| 56.540359
| 0
| 24.265468
| 19.056471
| 20.67235
| 0
| 24.955406
| 0
| 19.694418
| 0
| 3.264483
| 0.174045
| 12.780772
| 3.732932
| 4.791149
| -3.30987
| 0.428571
| 28
| 1
| 6
| 0
| 1
| 1
| 1
| 1
| 2
| 5
| 1
| 7
| 7
| 0
| 1
| 1
| 3
| 2.89892
| 111.081
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 1
| 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
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=NC(=CC=C1)CCN2CCC(CC2)C(=O)C3=CC=C(C=C3)NS(=O)(=O)C
|
3,184
| 12.216409
| 12.216409
| 0.124938
| -1.690733
| 0.107474
| 360.435
| 330.195
| 360.224145
| 144
| 0
| 0.338266
| -0.481148
| 0.481148
| 0.338266
| 1.12
| 1.76
| 2.28
| 16.36949
| 10.022448
| 2.256627
| -2.21062
| 2.059147
| -2.776251
| 5.903362
| -0.459272
| 2.477259
| 4.440019
| 476.932534
| 19.405413
| 14.748564
| 14.748564
| 11.628805
| 8.227659
| 8.227659
| 6.184637
| 6.184637
| 3.242614
| 3.242614
| 2.046445
| 2.046445
| -2.36
| 127,838.950328
| 22.64
| 12.067035
| 11.761746
| 146.596303
| 20.846632
| 12.145807
| 0
| 11.814359
| 0
| 11.92886
| 30.843351
| 0
| 0
| 0
| 13.847474
| 25.180371
| 6.544756
| 12.965578
| 29.589071
| 23.743219
| 0
| 10.633577
| 17.385241
| 51.676568
| 13.089513
| 0
| 0
| 0
| 27.093317
| 0
| 0
| 0
| 59.191594
| 14.383612
| 5.917906
| 39.530761
| 0
| 0
| 0
| 0
| 181.74
| 30.443114
| 19.490139
| 0
| 17.78464
| 25.931156
| 6.420822
| 0
| 0
| 13.847474
| 15.625982
| 16.573862
| 0
| 0
| 37.334667
| 23.23799
| 10.516984
| -2.274192
| -0.831399
| -0.593068
| 4.775686
| 0
| 0.733333
| 25
| 9
| 10
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 7
| 10
| 12
| 0
| 0
| 0
| 0
| -3.3967
| 91.1005
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 0
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CC(C)CC(C(=O)NCCCC[NH+]=C(N)N)NC(=O)C(CC(=O)O)O
|
3,185
| 12.208597
| 12.208597
| 0.017281
| -1.694866
| 0.139545
| 359.427
| 330.195
| 359.216869
| 144
| 0
| 0.306028
| -0.481148
| 0.481148
| 0.306028
| 1.12
| 1.76
| 2.28
| 16.36949
| 10.022448
| 2.25654
| -2.210746
| 2.060093
| -2.50249
| 5.903451
| -0.144094
| 2.477259
| 4.440019
| 476.932534
| 19.405413
| 14.695778
| 14.695778
| 11.628805
| 8.163941
| 8.163941
| 6.109104
| 6.109104
| 3.189205
| 3.189205
| 2.008679
| 2.008679
| -2.36
| 127,838.950328
| 22.64
| 12.067035
| 11.761746
| 146.596303
| 32.313967
| 12.145807
| 5.959555
| 11.814359
| 0
| 5.969305
| 19.376016
| 0
| 0
| 0
| 13.847474
| 25.180371
| 13.089513
| 6.420822
| 24.596666
| 23.743219
| 0
| 10.633577
| 22.377646
| 51.676568
| 13.089513
| 0
| 0
| 0
| 22.100912
| 0
| 0
| 0
| 59.191594
| 14.383612
| 5.917906
| 39.530761
| 4.992405
| 0
| 0
| 0
| 180.13
| 30.443114
| 19.490139
| 0
| 17.78464
| 32.351978
| 0
| 0
| 0
| 13.847474
| 15.625982
| 16.573862
| 0
| 0
| 38.381685
| 23.211905
| 10.405873
| -2.422355
| -0.839211
| -0.693651
| 4.622421
| 0
| 0.733333
| 25
| 8
| 10
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 6
| 10
| 12
| 0
| 0
| 0
| 0
| -1.4773
| 92.5658
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 1
| 1
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CC(C)CC(C(=O)NCCCCN=C(N)N)NC(=O)C(CC(=O)O)O
|
3,186
| 12.171141
| 12.171141
| 0.219019
| -1.164866
| 0.538086
| 314.382
| 288.174
| 314.184172
| 126
| 0
| 0.33568
| -0.479233
| 0.479233
| 0.33568
| 1.090909
| 1.727273
| 2.181818
| 16.620529
| 10.022676
| 2.508121
| -2.197644
| 2.222271
| -2.488872
| 5.945868
| -0.138221
| 3.164923
| 2.511028
| 422.155869
| 16.861443
| 13.588278
| 13.588278
| 10.218122
| 7.683117
| 7.683117
| 6.479794
| 6.479794
| 3.354394
| 3.354394
| 2.063588
| 2.063588
| -1.63
| 69,631.471869
| 18.419092
| 8.121369
| 6.009235
| 130.334679
| 20.476968
| 6.041841
| 12.207933
| 5.90718
| 5.90718
| 5.969305
| 9.589074
| 4.794537
| 0
| 0
| 27.694949
| 24.677455
| 6.544756
| 0
| 24.227002
| 17.783665
| 0
| 10.633577
| 11.835812
| 58.786366
| 6.544756
| 0
| 0
| 0
| 10.633577
| 0
| 0
| 0
| 47.684722
| 19.120475
| 11.835812
| 40.536592
| 0
| 0
| 0
| 0
| 108.03
| 30.126259
| 14.383612
| 0
| 11.825086
| 18.883484
| 6.420822
| 0
| 0
| 13.847474
| 24.481052
| 9.84339
| 4.795113
| 0
| 34.784996
| 14.146179
| 0
| -1.249631
| -0.668234
| -0.73215
| 8.590395
| 0
| 0.8
| 22
| 3
| 7
| 0
| 1
| 1
| 0
| 0
| 0
| 4
| 3
| 7
| 9
| 0
| 1
| 1
| 1
| 0.5316
| 80.1472
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)CCNC(=O)C(CC(C)C)NC(=O)C1C(O1)C(=O)O
|
3,187
| 12.298328
| 12.298328
| 0.202746
| -0.859096
| 0.456105
| 342.436
| 312.196
| 342.215472
| 138
| 0
| 0.338105
| -0.463976
| 0.463976
| 0.338105
| 1.083333
| 1.75
| 2.291667
| 16.6426
| 10.022641
| 2.516361
| -2.19796
| 2.236359
| -2.489193
| 5.95053
| -0.144269
| 3.259317
| 2.517462
| 450.261856
| 18.275656
| 15.25642
| 15.25642
| 11.256127
| 8.659416
| 8.659416
| 6.893605
| 6.893605
| 3.629904
| 3.629904
| 2.279431
| 2.279431
| -1.63
| 193,730.517659
| 20.414703
| 9.613842
| 6.863377
| 143.383875
| 20.107303
| 6.041841
| 12.207933
| 5.90718
| 5.90718
| 5.969305
| 9.589074
| 4.794537
| 0
| 0
| 27.694949
| 31.601193
| 6.544756
| 6.606882
| 23.857337
| 17.783665
| 0
| 10.633577
| 11.835812
| 65.710103
| 13.151638
| 0
| 0
| 0
| 10.633577
| 0
| 0
| 0
| 49.185077
| 23.857337
| 11.835812
| 47.460329
| 0
| 0
| 0
| 0
| 97.03
| 30.126259
| 14.383612
| 0
| 18.431968
| 18.883484
| 6.420822
| 0
| 6.923737
| 13.847474
| 24.481052
| 9.473726
| 9.888512
| 0
| 35.993524
| 5.543734
| 0
| -0.454671
| -0.628048
| -0.308626
| 10.632241
| 0
| 0.823529
| 24
| 2
| 7
| 0
| 1
| 1
| 0
| 0
| 0
| 5
| 2
| 7
| 10
| 0
| 1
| 1
| 1
| 1.0101
| 89.1444
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCOC(=O)C1C(O1)C(=O)NC(CC(C)C)C(=O)NCCC(C)C
|
3,188
| 13.341441
| 13.341441
| 0.069239
| -0.666034
| 0.072005
| 757.84
| 714.496
| 757.29993
| 288
| 0
| 0.343163
| -0.492834
| 0.492834
| 0.343163
| 0.714286
| 1.357143
| 2.053571
| 16.628999
| 9.868494
| 2.346681
| -2.372471
| 2.517047
| -2.338564
| 5.912527
| -0.384442
| 3.204301
| 1.27585
| 2,309.373926
| 39.086482
| 31.99612
| 31.99612
| 27.130095
| 18.568901
| 18.568901
| 14.439604
| 14.439604
| 11.145361
| 11.145361
| 8.069106
| 8.069106
| -6.11
| 4,090,053,742,239.412
| 36.845267
| 15.199332
| 6.972238
| 324.766913
| 28.421178
| 5.749512
| 34.497071
| 5.749512
| 5.687386
| 5.969305
| 19.914138
| 4.794537
| 0
| 0
| 18.199101
| 122.193192
| 42.86938
| 31.816155
| 38.139026
| 11.656692
| 0
| 9.799819
| 0
| 37.766968
| 48.514249
| 133.987618
| 0
| 45.996095
| 28.421178
| 5.687386
| 45.996095
| 0
| 69.206685
| 25.683286
| 10.114318
| 55.822379
| 84.929139
| 0
| 0
| 0
| 122.07
| 10.892616
| 14.908855
| 0
| 29.084031
| 46.667404
| 54.605784
| 35.392371
| 27.39576
| 30.331835
| 48.160632
| 28.421178
| 37.368587
| 0
| 28.698062
| 11.196527
| 6.570812
| 3.362682
| 24.996145
| 2.947786
| 1.689059
| 9.170339
| 0.295455
| 56
| 0
| 12
| 0
| 4
| 4
| 5
| 0
| 5
| 11
| 0
| 12
| 6
| 0
| 0
| 0
| 9
| 8.2812
| 209.1849
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 2
| 0
| 0
| 0
| 1
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 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
|
CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC(=O)C8=CC=C(C=C8)[N+](=O)[O-])OC
|
3,189
| 12.651604
| 12.651604
| 0.031256
| -0.031256
| 0.309941
| 469.669
| 430.357
| 469.298079
| 184
| 0
| 0.162422
| -0.36546
| 0.36546
| 0.162422
| 0.857143
| 1.4
| 1.914286
| 16.498815
| 9.861307
| 2.244604
| -2.33882
| 2.298033
| -2.378078
| 5.955824
| -0.027007
| 2.884678
| 1.237237
| 1,006.727173
| 24.675151
| 21.451062
| 21.451062
| 16.897998
| 13.014347
| 13.014347
| 10.732569
| 10.732569
| 7.018863
| 7.018863
| 4.830339
| 4.830339
| -2.75
| 83,447,955.248623
| 25.346122
| 11.789308
| 7.126718
| 210.683851
| 9.636773
| 6.103966
| 5.783245
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 105.700351
| 47.912566
| 25.073786
| 6.103966
| 9.5314
| 5.783245
| 0
| 4.89991
| 0
| 64.077421
| 19.634269
| 107.182945
| 0
| 0
| 0
| 0
| 0
| 0
| 36.42139
| 10.151853
| 0
| 79.606808
| 84.929139
| 0
| 0
| 0
| 29.54
| 0
| 4.794537
| 0
| 23.406168
| 6.420822
| 44.460186
| 16.690354
| 0
| 12.132734
| 98.467526
| 4.736863
| 6.665062
| 0
| 15.13363
| 0
| 4.614654
| 0.247447
| 29.201184
| 3.782062
| 9.605961
| 0
| 0.40625
| 35
| 0
| 3
| 0
| 1
| 1
| 3
| 0
| 3
| 3
| 0
| 3
| 9
| 0
| 1
| 1
| 4
| 7.2176
| 143.9805
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)(C)C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)OC(C3=CC=CC=C3)C4=CC=CC=C4
|
3,190
| 12.548448
| 12.548448
| 0.015734
| -0.589983
| 0.51332
| 338.488
| 304.216
| 338.24571
| 138
| 0
| 0.312244
| -0.460858
| 0.460858
| 0.312244
| 1.291667
| 1.875
| 2.333333
| 16.570209
| 9.821369
| 2.413893
| -2.367478
| 2.315634
| -2.46668
| 5.8456
| -0.188161
| 2.551472
| 2.598154
| 482.030521
| 18.60193
| 16.204974
| 16.204974
| 11.094331
| 9.191549
| 9.191549
| 7.740449
| 7.740449
| 5.492944
| 5.492944
| 3.5325
| 3.5325
| -1.16
| 96,060.372531
| 20.883783
| 8.79512
| 4.918238
| 146.20854
| 9.84339
| 11.887211
| 0
| 0
| 0
| 5.969305
| 9.589074
| 0
| 0
| 0
| 52.688632
| 32.104108
| 11.835812
| 12.021872
| 19.432465
| 11.75255
| 0
| 0
| 29.58953
| 73.515736
| 0
| 11.649125
| 0
| 0
| 0
| 0
| 0
| 0
| 29.06701
| 14.325937
| 29.58953
| 61.307804
| 11.649125
| 0
| 0
| 0
| 63.6
| 6.103966
| 14.695602
| 0
| 47.446047
| 0
| 18.414748
| 0
| 0
| 47.618443
| 6.923737
| 4.736863
| 5.208693
| 0
| 23.759833
| 10.261385
| 1.128453
| -0.270921
| 0
| 3.050896
| 13.694995
| 0
| 0.8
| 24
| 1
| 4
| 0
| 1
| 1
| 0
| 0
| 0
| 4
| 1
| 4
| 9
| 0
| 1
| 1
| 1
| 3.7687
| 95.3788
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC(C)C(C(C)C(=O)C(C)C=C(C)CC(C)C1C(C(=O)O1)C)O
|
3,191
| 12.594771
| 12.594771
| 0.001845
| -0.590481
| 0.473555
| 352.515
| 316.227
| 352.26136
| 144
| 0
| 0.312519
| -0.460839
| 0.460839
| 0.312519
| 1.24
| 1.84
| 2.32
| 16.570383
| 9.809642
| 2.434091
| -2.383476
| 2.337677
| -2.48012
| 5.845659
| -0.190685
| 2.560122
| 2.618856
| 496.124518
| 19.309037
| 16.912081
| 16.912081
| 11.632335
| 9.729554
| 9.729554
| 7.966515
| 7.966515
| 5.76751
| 5.76751
| 3.795392
| 3.795392
| -1.16
| 155,002.610349
| 21.881946
| 9.513507
| 5.404961
| 152.573482
| 9.84339
| 11.887211
| 0
| 0
| 0
| 5.969305
| 9.589074
| 0
| 0
| 0
| 59.612369
| 31.601193
| 11.835812
| 12.021872
| 19.432465
| 11.75255
| 0
| 0
| 29.58953
| 79.936558
| 0
| 11.649125
| 0
| 0
| 0
| 0
| 0
| 0
| 29.06701
| 14.325937
| 29.58953
| 67.728625
| 11.649125
| 0
| 0
| 0
| 63.6
| 6.103966
| 14.695602
| 0
| 47.446047
| 0
| 24.835569
| 0
| 0
| 47.618443
| 6.923737
| 4.736863
| 5.299943
| 0
| 24.037406
| 10.288526
| 1.135539
| -0.17925
| 0
| 3.896989
| 13.854181
| 0
| 0.809524
| 25
| 1
| 4
| 0
| 1
| 1
| 0
| 0
| 0
| 4
| 1
| 4
| 10
| 0
| 1
| 1
| 1
| 4.1588
| 99.9958
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC1C(OC1=O)C(C)CC(=CC(C)C(=O)C(C)C(C(C)CC)O)C
|
3,192
| 12.138731
| 12.138731
| 0.078403
| 0.078403
| 0.622431
| 274.181
| 265.109
| 274.984935
| 78
| 0
| null | null | null | null | 0.875
| 1.5625
| 2.3125
| null | null | null | null | null | null | null | null | 2.687785
| 2.339042
| 681.724018
| 10.957819
| 8.459863
| 10.172935
| 7.860173
| 5.02607
| 6.648715
| 3.522526
| 5.594479
| 2.482263
| 4.815131
| 1.70548
| 3.799793
| -1.570519
| 9,923.302413
| 9.640986
| 3.779548
| 1.452937
| 98.738738
| 0
| 0
| 0
| 0
| 0
| 98.579986
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 24.379009
| 0
| 3.562482
| 0
| 0
| 0
| 64.951108
| 0
| 5.687386
| 5.559267
| 0
| 0
| 0
| 18.295119
| 0
| 0
| 0
| 59.391841
| 0
| 15.333759
| 0
| 22
| 0
| 4.794537
| 0
| 20.291904
| 0
| 11.07361
| 4.260148
| 0
| 58.159786
| 0
| 0
| 3.04292
| 0.078403
| 12.138731
| 0.853105
| 1.116204
| 0
| 17.687305
| 0
| 0
| 0
| 0
| 16
| 0
| 2
| 0
| 0
| 0
| 2
| 1
| 3
| 2
| 0
| 3
| 1
| 0
| 0
| 0
| 3
| 2.0477
| 66.485
| 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
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3[Se]2
|
3,193
| 13.007017
| 13.007017
| 0.175476
| 0.175476
| 0.799584
| 294.398
| 272.222
| 294.173213
| 114
| 0
| 0.231498
| -0.293974
| 0.293974
| 0.231498
| 1.272727
| 2.136364
| 3
| 16.150748
| 9.642465
| 2.523607
| -2.539289
| 2.563203
| -2.532193
| 5.974263
| -0.01736
| 2.893648
| 1.875178
| 790.074246
| 14.896977
| 13.139174
| 13.139174
| 10.749949
| 8.645173
| 8.645173
| 7.294853
| 7.294853
| 6.450188
| 6.450188
| 5.45229
| 5.45229
| -1.61
| 261,302.185909
| 12.886923
| 4.226387
| 1.384011
| 130.450425
| 0
| 0
| 0
| 5.90718
| 0
| 0
| 14.261547
| 0
| 0
| 0
| 25.122838
| 43.857861
| 29.460721
| 11.558542
| 4.794537
| 16.810105
| 0
| 9.467009
| 5.41499
| 45.069686
| 13.089513
| 35.522848
| 0
| 0
| 0
| 0
| 0
| 0
| 28.463702
| 6.420822
| 5.41499
| 54.700781
| 24.265468
| 0
| 10.902925
| 0
| 25.24
| 0
| 4.794537
| 0
| 5.41499
| 11.949021
| 31.323922
| 36.030003
| 0
| 0
| 40.656215
| 0
| 2.070162
| 0
| 15.670859
| 1.308312
| 4.09631
| 0.318796
| 8.952041
| 5.368678
| 4.631508
| 0
| 0.526316
| 22
| 0
| 3
| 0
| 3
| 3
| 1
| 1
| 2
| 3
| 0
| 3
| 1
| 0
| 1
| 1
| 5
| 3.7746
| 87.1575
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C(=O)C2
|
3,194
| 11.978593
| 11.978593
| 0.000283
| -4.306959
| 0.768655
| 380.506
| 352.282
| 380.165745
| 144
| 0
| 0.308856
| -0.480829
| 0.480829
| 0.308856
| 1.230769
| 1.884615
| 2.423077
| 32.239784
| 9.527541
| 2.505777
| -2.507864
| 2.551899
| -2.469394
| 7.854836
| -0.151908
| 2.533031
| 2.131372
| 857.197671
| 19.491199
| 15.872355
| 16.688852
| 11.8825
| 9.265224
| 10.705287
| 8.899951
| 10.28991
| 6.823379
| 7.732746
| 4.966806
| 5.826074
| -1.4
| 360,812.59724
| 19.364034
| 6.059812
| 2.968407
| 155.113322
| 5.106527
| 0
| 0
| 0
| 10.118127
| 5.969305
| 9.347287
| 0
| 8.417797
| 0
| 26.837579
| 79.035369
| 0
| 10.310474
| 22.871611
| 16.087432
| 0
| 0
| 11.332897
| 76.027437
| 0
| 28.823089
| 0
| 0
| 0
| 0
| 0
| 0
| 24.04638
| 26.748476
| 11.332897
| 75.986496
| 17.028218
| 0
| 0
| 0
| 91.67
| 21.502423
| 22.871611
| 0
| 22.146286
| 24.825916
| 23.968546
| 0
| 6.066367
| 26.837579
| 6.923737
| 0
| 33.707842
| 0
| 11.693085
| 9.602866
| 1.791311
| -0.562466
| 3.60234
| 3.60975
| 7.778898
| -4.306959
| 0.65
| 26
| 2
| 5
| 2
| 0
| 2
| 1
| 0
| 1
| 3
| 2
| 6
| 3
| 1
| 0
| 1
| 3
| 4.1516
| 99.1024
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)C1=C(C=C2C(=C1)CCC3C2(CCC(C3)(C)C(=O)O)C)S(=O)(=O)O
|
3,195
| 15.233399
| 15.233399
| 0.181638
| -1.659544
| 0.184625
| 1,101.279
| 1,036.767
| 1,100.420807
| 412
| 0
| 0.328696
| -0.461388
| 0.461388
| 0.328696
| 0.61039
| 1.012987
| 1.428571
| 32.216916
| 10.016399
| 2.452695
| -2.395244
| 2.322483
| -2.604334
| 8.164081
| -0.159894
| 3.40075
| 1.428656
| 2,930.87524
| 56.575528
| 44.538861
| 46.171854
| 36.443483
| 24.654283
| 26.990938
| 19.332982
| 21.785185
| 13.151183
| 15.953716
| 8.878393
| 11.434646
| -7.48
| 19,766,566,342,408,250
| 58.775831
| 25.574106
| 13.561985
| 452.819045
| 50.340519
| 72.936347
| 0
| 35.443078
| 11.814359
| 11.938611
| 48.324255
| 19.557031
| 0
| 23.52377
| 51.960417
| 56.204524
| 33.943542
| 39.04246
| 57.419098
| 104.786621
| 0
| 60.802707
| 11.835812
| 94.45912
| 53.413075
| 72.31248
| 0
| 0
| 21.267154
| 0
| 0
| 23.52377
| 205.061373
| 47.830023
| 11.835812
| 62.519354
| 60.924624
| 0
| 22.066803
| 0
| 301.8
| 137.162321
| 38.356297
| 9.589074
| 17.14071
| 22.066803
| 43.123409
| 54.431849
| 82.481655
| 0
| 41.203068
| 9.473726
| 10.51508
| 2.161008
| 165.729987
| 10.220824
| 1.383671
| -10.383505
| 1.792656
| 4.06299
| 7.694404
| 5.322884
| 0.490196
| 77
| 4
| 24
| 0
| 2
| 2
| 2
| 2
| 4
| 18
| 4
| 26
| 7
| 0
| 2
| 2
| 6
| 0.6353
| 284.3808
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 10
| 10
| 0
| 0
| 0
| 8
| 4
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 6
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1C(=O)N(C2CSC(C(C(=O)N(C(C(=O)OCC(C(=O)N1)NC(=O)C3=NC4=CC=CC=C4N=C3)C(C)C)C)N(C(=O)C(NC(=O)C(COC(=O)C(N(C2=O)C)C(C)C)NC(=O)C5=NC6=CC=CC=C6N=C5)C)C)SC)C
|
3,196
| 6.360179
| 6.360179
| 0.222551
| -0.222551
| 0.539187
| 381.69
| 366.57
| 380.024996
| 124
| 0
| 0.102251
| -0.366922
| 0.366922
| 0.102251
| 1
| 1.75
| 2.416667
| 35.497911
| 10.09501
| 2.166514
| -2.201964
| 2.300965
| -2.122695
| 6.346551
| 0.028021
| 3.062674
| 1.795891
| 788.533376
| 16.940947
| 12.701635
| 14.969422
| 11.614194
| 7.383559
| 8.517452
| 5.351425
| 6.631496
| 3.609652
| 4.424052
| 2.36711
| 3.023287
| -1.52
| 409,013.920644
| 17.307807
| 8.037543
| 4.516795
| 155.302542
| 9.303963
| 6.103966
| 0
| 0
| 0
| 0
| 0
| 4.983979
| 0
| 0
| 53.001921
| 29.82892
| 33.025039
| 19.478958
| 4.736863
| 34.80282
| 0
| 9.551078
| 0
| 19.255605
| 0
| 87.38038
| 0
| 0
| 0
| 0
| 0
| 34.80282
| 9.551078
| 17.888501
| 0
| 17.230869
| 61.185577
| 15.0679
| 0
| 0
| 27.05
| 0
| 0
| 0
| 6.103966
| 28.219538
| 11.126903
| 0
| 18.590531
| 47.162146
| 4.983979
| 39.539683
| 8.084717
| 18.279012
| 4.072085
| 1.889828
| 1.934118
| 0
| 13.023207
| 5.157082
| 1.059951
| 0
| 0.166667
| 24
| 0
| 3
| 0
| 0
| 0
| 2
| 1
| 3
| 3
| 0
| 6
| 6
| 0
| 0
| 0
| 3
| 5.8014
| 97.671
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 3
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CC=C1COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl
|
3,197
| 14.682323
| 14.682323
| 0.022586
| -1.357791
| 0.226303
| 761.85
| 718.506
| 761.26183
| 286
| 0
| 0.331459
| -0.504248
| 0.504248
| 0.331459
| 1.018519
| 1.796296
| 2.537037
| 32.166624
| 9.726697
| 2.611817
| -2.617718
| 2.641848
| -2.695645
| 7.992293
| -0.186011
| 3.631794
| 1.320437
| 2,127.995711
| 37.954572
| 30.849096
| 31.665592
| 25.909959
| 18.066424
| 19.115178
| 14.930383
| 16.060259
| 12.265983
| 13.739332
| 9.995101
| 11.687309
| -4.41
| 1,644,118,204,559.4038
| 35.301548
| 12.563754
| 4.742281
| 315.754045
| 43.74076
| 18.584295
| 40.035996
| 6.792942
| 0
| 11.938611
| 19.911145
| 4.794537
| 0
| 11.761885
| 6.066367
| 68.12333
| 47.516994
| 37.595056
| 53.329834
| 23.700496
| 0
| 15.116608
| 0
| 74.796983
| 46.964701
| 62.706713
| 0
| 40.246583
| 29.001103
| 0
| 40.246583
| 11.761885
| 102.334296
| 32.706506
| 13.847474
| 68.764969
| 18.199101
| 0
| 0
| 0
| 168.72
| 47.080898
| 24.908657
| 0
| 42.443054
| 70.201704
| 16.690354
| 32.905217
| 12.132734
| 31.861423
| 10.216698
| 28.421178
| 35.925767
| 1.467526
| 31.710294
| 38.188516
| 4.35658
| 0.949243
| 3.134291
| -0.028234
| 5.257478
| 4.955204
| 0.487179
| 54
| 4
| 14
| 0
| 7
| 7
| 3
| 0
| 3
| 15
| 4
| 15
| 3
| 0
| 2
| 2
| 10
| 3.41324
| 194.5791
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 3
| 0
| 9
| 0
| 0
| 0
| 2
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CC2=C(C3C4C5C6=C(C(=C7C(=C6C(N4C(C(C2)N3C)O)COC(=O)C8(CS5)C9=CC(=C(C=C9CCN8)O)OC)OCO7)C)OC(=O)C)C(=C1OC)O
|
3,198
| 11.470559
| 11.470559
| 0.211759
| -0.235
| 0.639498
| 173.215
| 162.127
| 173.084064
| 66
| 0
| 0.166868
| -0.296467
| 0.296467
| 0.166868
| 1.307692
| 2
| 2.538462
| 16.13998
| 10.038803
| 2.24757
| -2.03585
| 2.246037
| -2.036166
| 6.080918
| -0.118029
| 2.468784
| 2.326239
| 353.612845
| 9.259149
| 7.52667
| 7.52667
| 6.270857
| 4.38107
| 4.38107
| 3.320683
| 3.320683
| 2.19984
| 2.19984
| 1.582608
| 1.582608
| -1.44
| 1,451.644964
| 8.171587
| 3.129902
| 1.520314
| 77.307127
| 0
| 6.041841
| 5.783245
| 0
| 0
| 0
| 9.786942
| 0
| 0
| 0
| 30.331835
| 12.487189
| 12.132507
| 0
| 4.794537
| 11.49493
| 0
| 0
| 4.992405
| 19.3864
| 0
| 35.895287
| 0
| 0
| 0
| 0
| 0
| 0
| 11.49493
| 4.794537
| 0
| 24.949851
| 35.32424
| 0
| 0
| 0
| 29.43
| 0
| 4.794537
| 0
| 11.825086
| 6.420822
| 11.275136
| 0
| 0
| 37.255573
| 4.992405
| 0
| 0
| 0
| 15.777411
| 0
| 1.94741
| 0.211759
| 9.479688
| 0.513453
| 1.903611
| 0
| 0.272727
| 13
| 0
| 2
| 0
| 1
| 1
| 1
| 0
| 1
| 2
| 0
| 2
| 1
| 0
| 0
| 0
| 2
| 2.1614
| 51.916
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 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
|
CC1=NC(C(=O)C1)C2=CC=CC=C2
|
3,199
| 11.727487
| 11.727487
| 0.05845
| -0.815829
| 0.616509
| 256.258
| 240.13
| 256.105922
| 100
| 0
| 0.329972
| -0.395803
| 0.395803
| 0.329972
| 1.555556
| 2.277778
| 2.888889
| 16.524429
| 10.050009
| 2.370893
| -2.198278
| 2.281525
| -2.370276
| 5.046593
| 0.012745
| 2.703053
| 2.449505
| 534.970489
| 13.284093
| 9.997107
| 9.997107
| 8.578917
| 5.829555
| 5.829555
| 4.312111
| 4.312111
| 3.205669
| 3.205669
| 2.100815
| 2.100815
| -1.44
| 13,899.097902
| 13.002609
| 5.049061
| 2.117177
| 102.654491
| 14.949918
| 6.227901
| 0
| 0
| 5.559267
| 5.689743
| 14.345615
| 4.794537
| 0
| 0
| 6.923737
| 6.420822
| 11.760295
| 25.235636
| 14.949918
| 0
| 0
| 9.551078
| 5.917906
| 25.676426
| 13.213764
| 32.59838
| 0
| 0
| 11.24901
| 0
| 0
| 0
| 39.081863
| 11.157685
| 5.917906
| 18.71509
| 15.785918
| 0
| 0
| 0
| 104.55
| 29.498784
| 19.802129
| 0
| 13.213764
| 11.984273
| 0
| 10.763943
| 6.923737
| 0
| 4.983979
| 4.736863
| 6.52548
| 0
| 25.37584
| 18.833194
| -0.565858
| -0.571011
| 0
| 0.337827
| 1.564528
| 0
| 0.636364
| 18
| 3
| 7
| 0
| 1
| 1
| 0
| 1
| 1
| 6
| 3
| 7
| 3
| 0
| 1
| 1
| 2
| -1.4028
| 62.2723
| 0
| 2
| 2
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC1=CN(C(=O)NC1=O)C2C(C(CO2)O)CO
|
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