Unnamed: 0
int64 | MaxAbsEStateIndex
float64 | MaxEStateIndex
float64 | MinAbsEStateIndex
float64 | MinEStateIndex
float64 | qed
float64 | MolWt
float64 | HeavyAtomMolWt
float64 | ExactMolWt
float64 | NumValenceElectrons
int64 | NumRadicalElectrons
int64 | MaxPartialCharge
float64 | MinPartialCharge
float64 | MaxAbsPartialCharge
float64 | MinAbsPartialCharge
float64 | FpDensityMorgan1
float64 | FpDensityMorgan2
float64 | FpDensityMorgan3
float64 | BCUT2D_MWHI
float64 | BCUT2D_MWLOW
float64 | BCUT2D_CHGHI
float64 | BCUT2D_CHGLO
float64 | BCUT2D_LOGPHI
float64 | BCUT2D_LOGPLOW
float64 | BCUT2D_MRHI
float64 | BCUT2D_MRLOW
float64 | AvgIpc
float64 | BalabanJ
float64 | BertzCT
float64 | Chi0
float64 | Chi0n
float64 | Chi0v
float64 | Chi1
float64 | Chi1n
float64 | Chi1v
float64 | Chi2n
float64 | Chi2v
float64 | Chi3n
float64 | Chi3v
float64 | Chi4n
float64 | Chi4v
float64 | HallKierAlpha
float64 | Ipc
float64 | Kappa1
float64 | Kappa2
float64 | Kappa3
float64 | LabuteASA
float64 | PEOE_VSA1
float64 | PEOE_VSA10
float64 | PEOE_VSA11
float64 | PEOE_VSA12
float64 | PEOE_VSA13
float64 | PEOE_VSA14
float64 | PEOE_VSA2
float64 | PEOE_VSA3
float64 | PEOE_VSA4
float64 | PEOE_VSA5
float64 | PEOE_VSA6
float64 | PEOE_VSA7
float64 | PEOE_VSA8
float64 | PEOE_VSA9
float64 | SMR_VSA1
float64 | SMR_VSA10
float64 | SMR_VSA2
float64 | SMR_VSA3
float64 | SMR_VSA4
float64 | SMR_VSA5
float64 | SMR_VSA6
float64 | SMR_VSA7
float64 | SMR_VSA8
float64 | SMR_VSA9
float64 | SlogP_VSA1
float64 | SlogP_VSA10
float64 | SlogP_VSA11
float64 | SlogP_VSA12
float64 | SlogP_VSA2
float64 | SlogP_VSA3
float64 | SlogP_VSA4
float64 | SlogP_VSA5
float64 | SlogP_VSA6
float64 | SlogP_VSA7
float64 | SlogP_VSA8
float64 | SlogP_VSA9
float64 | TPSA
float64 | EState_VSA1
float64 | EState_VSA10
float64 | EState_VSA11
float64 | EState_VSA2
float64 | EState_VSA3
float64 | EState_VSA4
float64 | EState_VSA5
float64 | EState_VSA6
float64 | EState_VSA7
float64 | EState_VSA8
float64 | EState_VSA9
float64 | VSA_EState1
float64 | VSA_EState10
float64 | VSA_EState2
float64 | VSA_EState3
float64 | VSA_EState4
float64 | VSA_EState5
float64 | VSA_EState6
float64 | VSA_EState7
float64 | VSA_EState8
float64 | VSA_EState9
float64 | FractionCSP3
float64 | HeavyAtomCount
int64 | NHOHCount
int64 | NOCount
int64 | NumAliphaticCarbocycles
int64 | NumAliphaticHeterocycles
int64 | NumAliphaticRings
int64 | NumAromaticCarbocycles
int64 | NumAromaticHeterocycles
int64 | NumAromaticRings
int64 | NumHAcceptors
int64 | NumHDonors
int64 | NumHeteroatoms
int64 | NumRotatableBonds
int64 | NumSaturatedCarbocycles
int64 | NumSaturatedHeterocycles
int64 | NumSaturatedRings
int64 | RingCount
int64 | MolLogP
float64 | MolMR
float64 | fr_Al_COO
int64 | fr_Al_OH
int64 | fr_Al_OH_noTert
int64 | fr_ArN
int64 | fr_Ar_COO
int64 | fr_Ar_N
int64 | fr_Ar_NH
int64 | fr_Ar_OH
int64 | fr_COO
int64 | fr_COO2
int64 | fr_C_O
int64 | fr_C_O_noCOO
int64 | fr_C_S
int64 | fr_HOCCN
int64 | fr_Imine
int64 | fr_NH0
int64 | fr_NH1
int64 | fr_NH2
int64 | fr_N_O
int64 | fr_Ndealkylation1
int64 | fr_Ndealkylation2
int64 | fr_Nhpyrrole
int64 | fr_SH
int64 | fr_aldehyde
int64 | fr_alkyl_carbamate
int64 | fr_alkyl_halide
int64 | fr_allylic_oxid
int64 | fr_amide
int64 | fr_amidine
int64 | fr_aniline
int64 | fr_aryl_methyl
int64 | fr_azide
int64 | fr_azo
int64 | fr_barbitur
int64 | fr_benzene
int64 | fr_benzodiazepine
int64 | fr_bicyclic
int64 | fr_diazo
int64 | fr_dihydropyridine
int64 | fr_epoxide
int64 | fr_ester
int64 | fr_ether
int64 | fr_furan
int64 | fr_guanido
int64 | fr_halogen
int64 | fr_hdrzine
int64 | fr_hdrzone
int64 | fr_imidazole
int64 | fr_imide
int64 | fr_isocyan
int64 | fr_isothiocyan
int64 | fr_ketone
int64 | fr_ketone_Topliss
int64 | fr_lactam
int64 | fr_lactone
int64 | fr_methoxy
int64 | fr_morpholine
int64 | fr_nitrile
int64 | fr_nitro
int64 | fr_nitro_arom
int64 | fr_nitro_arom_nonortho
int64 | fr_nitroso
int64 | fr_oxazole
int64 | fr_oxime
int64 | fr_para_hydroxylation
int64 | fr_phenol
int64 | fr_phenol_noOrthoHbond
int64 | fr_phos_acid
int64 | fr_phos_ester
int64 | fr_piperdine
int64 | fr_piperzine
int64 | fr_priamide
int64 | fr_prisulfonamd
int64 | fr_pyridine
int64 | fr_quatN
int64 | fr_sulfide
int64 | fr_sulfonamd
int64 | fr_sulfone
int64 | fr_term_acetylene
int64 | fr_tetrazole
int64 | fr_thiazole
int64 | fr_thiocyan
int64 | fr_thiophene
int64 | fr_unbrch_alkane
int64 | fr_urea
int64 | SMILE
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
2,100
| 10.461659
| 10.461659
| 0.093502
| -1.263356
| 0.54359
| 189.17
| 182.114
| 189.042593
| 70
| 0
| 0.345962
| -0.507966
| 0.507966
| 0.345962
| 1.357143
| 1.928571
| 2.357143
| 16.365803
| 10.127882
| 2.043713
| -1.940087
| 2.119913
| -1.965752
| 5.959409
| -0.131598
| 2.162192
| 3.025352
| 411.988406
| 10.552042
| 7.13664
| 7.13664
| 6.630229
| 3.773662
| 3.773662
| 2.566501
| 2.566501
| 1.554952
| 1.554952
| 0.879048
| 0.879048
| -2.28
| 1,314.612913
| 9.805324
| 4.098474
| 2.353812
| 80.344138
| 10.213055
| 17.391838
| 0
| 0
| 0
| 5.969305
| 0
| 4.794537
| 5.261892
| 0
| 12.132734
| 23.772206
| 0
| 0
| 15.007592
| 12.045325
| 5.261892
| 0
| 0
| 0
| 0
| 35.402024
| 0
| 11.818733
| 0
| 0
| 5.749512
| 0
| 16.18236
| 4.794537
| 11.331113
| 5.563451
| 29.838573
| 0
| 6.07602
| 0
| 81.32
| 5.969305
| 4.794537
| 0
| 11.322616
| 5.563451
| 0
| 30.341488
| 6.069221
| 0
| 0
| 15.474946
| 0
| 0
| 10.461659
| 25.967979
| 0.219852
| -1.169854
| 7.449161
| 1.23787
| 0
| 0
| 0
| 14
| 2
| 4
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 2
| 4
| 2
| 0
| 0
| 0
| 1
| 1.38378
| 49.3326
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CC=C1C=C(C#N)C(=O)O)O
|
2,101
| 13.171371
| 13.171371
| 0.017732
| -5.58637
| 0.062403
| 810.516
| 772.212
| 810.15518
| 294
| 0
| 0.480708
| -0.385538
| 0.480708
| 0.385538
| 1.076923
| 1.730769
| 2.365385
| 31.270444
| 9.868615
| 2.5002
| -2.295628
| 2.608892
| -2.461917
| 7.607642
| -0.136618
| 3.583857
| 1.545667
| 1,746.356179
| 39.233476
| 27.198616
| 29.881897
| 23.927777
| 14.751546
| 19.272733
| 11.727897
| 15.963688
| 7.106226
| 10.205938
| 4.420304
| 7.249321
| -3.06
| 52,384,366,984.71349
| 43.345313
| 17.388551
| 12.246706
| 292.165839
| 56.624476
| 36.259886
| 23.864617
| 11.814359
| 5.90718
| 23.468091
| 32.521953
| 33.037495
| 4.310631
| 0
| 13.847474
| 0
| 31.346147
| 19.541084
| 84.874608
| 58.171371
| 0
| 30.152612
| 11.148658
| 63.50456
| 32.036944
| 12.65464
| 0
| 0
| 22.100912
| 10.208278
| 0
| 23.468091
| 123.918093
| 50.697492
| 5.41499
| 32.917019
| 12.65464
| 0
| 11.163878
| 0
| 389.65
| 96.633827
| 62.255873
| 0
| 42.912897
| 0
| 17.22174
| 13.847474
| 0
| 0
| 34.419891
| 25.251692
| 74.863296
| 0
| 85.580908
| 25.811966
| 8.948832
| -2.919215
| 0
| -9.50137
| -0.179827
| -16.437922
| 0.652174
| 52
| 12
| 25
| 0
| 1
| 1
| 0
| 2
| 2
| 18
| 10
| 29
| 20
| 0
| 1
| 1
| 3
| -2.3816
| 168.3405
| 0
| 2
| 2
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 4
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCC(C(=O)N)F)O
|
2,102
| 13.046371
| 13.046371
| 0.014532
| -5.592542
| 0.066049
| 811.5
| 774.204
| 811.139195
| 294
| 0
| 0.480708
| -0.479094
| 0.480708
| 0.479094
| 1.076923
| 1.730769
| 2.365385
| 31.270444
| 9.868615
| 2.500224
| -2.295626
| 2.608898
| -2.461818
| 7.607641
| -0.142833
| 3.583857
| 1.545667
| 1,745.132913
| 39.233476
| 27.068479
| 29.751761
| 23.927777
| 14.686478
| 19.207665
| 11.663766
| 15.899557
| 7.065463
| 10.165175
| 4.40152
| 7.230537
| -3.06
| 52,384,366,984.71349
| 43.345313
| 17.388551
| 12.246706
| 291.620182
| 55.997336
| 36.259886
| 23.864617
| 11.814359
| 0
| 29.437397
| 27.727416
| 37.832033
| 4.310631
| 0
| 13.847474
| 0
| 31.346147
| 19.541084
| 89.981136
| 58.233497
| 0
| 30.152612
| 5.41499
| 63.50456
| 32.036944
| 12.65464
| 0
| 0
| 16.367245
| 10.208278
| 0
| 23.468091
| 129.086746
| 50.697492
| 5.41499
| 32.917019
| 12.65464
| 0
| 11.163878
| 0
| 383.86
| 103.116774
| 62.255873
| 0
| 36.492075
| 0
| 17.22174
| 13.847474
| 0
| 0
| 43.467386
| 15.577058
| 74.6899
| 0
| 85.286218
| 34.208732
| 4.152534
| -3.479304
| 0
| -9.915904
| -0.320131
| -16.45538
| 0.652174
| 52
| 11
| 25
| 0
| 1
| 1
| 0
| 2
| 2
| 18
| 10
| 29
| 20
| 0
| 1
| 1
| 3
| -1.7823
| 166.7819
| 1
| 2
| 2
| 1
| 0
| 4
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 4
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCC(C(=O)O)F)O
|
2,103
| 10.43638
| 10.43638
| 0.122454
| -1.241065
| 0.308825
| 189.171
| 178.083
| 189.074956
| 74
| 0
| 0.328083
| -0.481229
| 0.481229
| 0.328083
| 1.307692
| 1.846154
| 2.153846
| 16.370906
| 10.15135
| 2.168098
| -2.044942
| 2.015136
| -2.288097
| 5.816257
| -0.139325
| 1.958138
| 4.194013
| 234.033863
| 10.430721
| 6.804402
| 6.804402
| 5.930428
| 3.465095
| 3.465095
| 2.340414
| 2.340414
| 1.221608
| 1.221608
| 0.683383
| 0.683383
| -1.79
| 436.664687
| 11.21
| 4.962944
| 5.476471
| 74.050577
| 21.68039
| 0
| 12.001395
| 0
| 0
| 11.938611
| 4.794537
| 9.786942
| 0
| 0
| 0
| 6.420822
| 6.420822
| 0
| 19.802129
| 17.898165
| 0
| 0
| 16.45974
| 18.883484
| 0
| 0
| 0
| 0
| 11.467335
| 0
| 0
| 0
| 34.153061
| 9.589074
| 0
| 12.841643
| 4.992405
| 0
| 0
| 0
| 139
| 17.980451
| 9.589074
| 0
| 18.801198
| 0
| 0
| 0
| 0
| 0
| 4.992405
| 21.68039
| 0
| 0
| 23.902345
| 16.798267
| 9.908988
| -2.690295
| -1.179537
| -0.406435
| 0
| 0
| 0.5
| 13
| 6
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 4
| 7
| 5
| 0
| 0
| 0
| 0
| -1.4222
| 44.1034
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 2
| 0
| 0
| 0
| 1
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(CC(=O)O)C(C(=O)O)N=C(N)N
|
2,104
| 10.804432
| 10.804432
| 0.691513
| -4.428846
| 0.469165
| 302.351
| 275.135
| 302.164696
| 116
| 0
| 0.357187
| -0.376574
| 0.376574
| 0.357187
| 1
| 1.5
| 2
| 31.191076
| 10.065183
| 2.230128
| -2.088538
| 2.402368
| -2.030958
| 7.520652
| 0.23732
| 2.264268
| 4.188242
| 425.154467
| 15.759149
| 12.834931
| 13.729358
| 9.124916
| 6.821934
| 8.50348
| 5.425025
| 7.13229
| 2.900936
| 3.73923
| 1.671726
| 2.120398
| -0.67
| 10,669.231598
| 19.33
| 9.299838
| 10.157556
| 121.625273
| 14.893351
| 0
| 5.845055
| 0
| 0
| 7.595762
| 4.565048
| 0
| 0
| 0
| 28.871354
| 59.454255
| 0
| 0
| 19.458399
| 7.595762
| 0
| 0
| 0
| 59.22329
| 0
| 34.947374
| 0
| 0
| 0
| 0
| 0
| 7.595762
| 20.738405
| 4.565048
| 0
| 53.378235
| 34.947374
| 0
| 0
| 0
| 77.76
| 13.440817
| 9.671576
| 0
| 0
| 6.420822
| 24.835569
| 17.222229
| 6.923737
| 0
| 32.923252
| 9.786823
| 10.804432
| 0
| 17.579446
| 9.271372
| 3.419456
| -1.68959
| 0
| 9.162124
| 8.020496
| -4.428846
| 0.6
| 20
| 3
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 3
| 5
| 8
| 0
| 0
| 0
| 0
| 3.9017
| 83.4639
| 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
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=CCCC(=CCCC(=CC(O)P(=O)(O)O)C)C)C
|
2,105
| 9.362044
| 9.362044
| 0.135508
| 0.135508
| 0.675364
| 190.246
| 176.134
| 190.110613
| 74
| 0
| 0.115838
| -0.507941
| 0.507941
| 0.115838
| 1.5
| 2.285714
| 3
| 16.254674
| 10.068353
| 2.054342
| -2.024766
| 2.229337
| -2.16902
| 5.840849
| 0.47589
| 2.474927
| 2.497908
| 445.484299
| 10.129392
| 8.118422
| 8.118422
| 6.664704
| 4.711476
| 4.711476
| 3.725208
| 3.725208
| 2.292895
| 2.292895
| 1.682157
| 1.682157
| -1.48
| 2,019.540638
| 9.089833
| 3.345988
| 1.585801
| 82.551179
| 15.824173
| 5.749512
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 37.107112
| 23.141609
| 0
| 5.106527
| 10.902925
| 0
| 4.983979
| 5.733667
| 19.3864
| 0
| 29.959396
| 0
| 5.749512
| 5.733667
| 0
| 5.749512
| 0
| 16.132347
| 6.420822
| 0
| 12.487189
| 24.395945
| 0
| 10.902925
| 0
| 62.04
| 0
| 5.106527
| 0
| 6.041841
| 5.749512
| 22.887198
| 0
| 12.132734
| 19.186948
| 4.983979
| 5.733667
| 0
| 0
| 3.154074
| 10.419729
| 7.934778
| 0.294467
| 5.44839
| 2.774722
| 1.97384
| 0
| 0.272727
| 14
| 4
| 3
| 0
| 0
| 0
| 1
| 1
| 2
| 2
| 3
| 3
| 2
| 0
| 0
| 0
| 2
| 1.7632
| 57.3169
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(CC1=CNC2=C1C=C(C=C2)O)N
|
2,106
| 9.279537
| 9.279537
| 0.439676
| -1.364954
| 0.385501
| 194.183
| 180.071
| 194.079038
| 78
| 0
| 0.185802
| -0.393567
| 0.393567
| 0.185802
| 1.153846
| 1.769231
| 2.230769
| 16.699641
| 9.993893
| 2.429132
| -2.384598
| 2.204775
| -2.584302
| 4.88035
| -0.293911
| 2.150606
| 2.65939
| 143.061757
| 10.008072
| 7.199209
| 7.199209
| 6.112591
| 3.947761
| 3.947761
| 2.932979
| 2.932979
| 2.080757
| 2.080757
| 1.262221
| 1.262221
| -0.24
| 791.423182
| 10.83837
| 4.316641
| 1.984331
| 75.327098
| 29.899835
| 24.415866
| 6.290027
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7.109798
| 6.606882
| 29.899835
| 0
| 0
| 0
| 0
| 30.705892
| 13.71668
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 64.848681
| 9.473726
| 0
| 0
| 0
| 0
| 0
| 0
| 99.38
| 37.312774
| 15.319582
| 0
| 0
| 0
| 0
| 7.109798
| 0
| 0
| 0
| 14.580253
| 9.647222
| 0
| 0
| 36.573775
| 0
| 0
| 0
| -5.913009
| -0.439676
| 1.298355
| 1
| 13
| 4
| 6
| 0
| 1
| 1
| 0
| 0
| 0
| 6
| 4
| 6
| 2
| 0
| 1
| 1
| 1
| -2.5673
| 40.7762
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1C(C(C(C(O1)CO)O)O)O
|
2,107
| 10.168194
| 10.168194
| 0.56713
| -1.66088
| 0.487868
| 147.13
| 138.058
| 147.053158
| 58
| 0
| 0.323492
| -0.481168
| 0.481168
| 0.323492
| 1.5
| 1.9
| 2
| 16.375819
| 10.00272
| 2.29998
| -2.146147
| 2.038463
| -2.459967
| 5.836758
| -0.148601
| 1.603052
| 4.127512
| 163.030886
| 8.361807
| 5.495381
| 5.495381
| 4.359878
| 2.601244
| 2.601244
| 2.293135
| 2.293135
| 1.007019
| 1.007019
| 0.389762
| 0.389762
| -1.1
| 78.549532
| 8.9
| 2.65602
| 2.450658
| 57.450422
| 15.946722
| 5.538925
| 0
| 0
| 0
| 11.938611
| 9.589074
| 0
| 0
| 0
| 0
| 6.923737
| 0
| 6.420822
| 19.802129
| 11.938611
| 0
| 0
| 5.733667
| 18.883484
| 0
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 27.690591
| 9.589074
| 0
| 13.344559
| 0
| 0
| 0
| 0
| 100.62
| 23.898357
| 9.589074
| 0
| 0
| 0
| 6.923737
| 0
| 0
| 0
| 0
| 15.946722
| 0
| 0
| 20.144236
| 16.456458
| 3.419213
| -2.525648
| 0
| -0.56713
| 1.156204
| 0
| 0.6
| 10
| 4
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 5
| 3
| 0
| 0
| 0
| 0
| -0.7369
| 32.481
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(CC(=O)O)(C(=O)O)N
|
2,108
| 10.722829
| 10.722829
| 0.114527
| -1.297824
| 0.663716
| 195.218
| 182.114
| 195.089543
| 76
| 0
| 0.323228
| -0.507956
| 0.507956
| 0.323228
| 1.571429
| 2.214286
| 2.714286
| 16.36917
| 9.940157
| 2.274407
| -2.183772
| 2.15474
| -2.462867
| 5.778637
| -0.142124
| 2.022043
| 2.834656
| 346.975277
| 10.767585
| 7.896534
| 7.896534
| 6.415521
| 4.218487
| 4.218487
| 3.569298
| 3.569298
| 1.970483
| 1.970483
| 1.166079
| 1.166079
| -1.55
| 958.448332
| 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
| 5.563451
| 0
| 19.056471
| 12.132734
| 0
| 0
| 15.946722
| 0
| 0
| 10.722829
| 17.944633
| 4.968565
| -0.940248
| 6.419188
| 0.191204
| 1.44383
| 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(=CC=C1)O)(C(=O)O)N
|
2,109
| 10.392643
| 10.392643
| 0.517361
| -1.052569
| 0.634685
| 163.242
| 150.138
| 163.0667
| 60
| 0
| 0.322912
| -0.479882
| 0.479882
| 0.322912
| 1.8
| 2.3
| 2.6
| 32.166363
| 10.014974
| 2.259794
| -2.170238
| 2.086508
| -2.447005
| 7.980991
| -0.142207
| 1.835065
| 3.749254
| 124.916224
| 8.198671
| 6.255274
| 7.071771
| 4.504036
| 3.016883
| 4.41073
| 2.465419
| 3.451017
| 1.31409
| 1.926463
| 0.421013
| 1.049175
| -0.22
| 108.268849
| 9.78
| 3.829686
| 3.077524
| 64.982718
| 10.840195
| 5.538925
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 11.761885
| 0
| 0
| 25.353182
| 0
| 0
| 9.901065
| 17.73119
| 0
| 0
| 5.733667
| 18.883484
| 12.008623
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 11.761885
| 28.623381
| 4.794537
| 0
| 13.344559
| 0
| 0
| 0
| 0
| 63.32
| 11.508231
| 4.794537
| 0
| 0
| 6.420822
| 5.752854
| 6.923737
| 11.761885
| 6.255769
| 0
| 10.840195
| 0
| 1.602569
| 10.392643
| 8.533623
| 4.380162
| -0.138148
| 0
| 2.445864
| 1.533287
| 0
| 0.833333
| 10
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 2
| 4
| 4
| 0
| 0
| 0
| 0
| 0.5415
| 43.2272
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(CCSC)(C(=O)O)N
|
2,110
| 11.308233
| 11.308233
| 0.190317
| -1.03599
| 0.722943
| 209.245
| 194.125
| 209.105193
| 82
| 0
| 0.325389
| -0.507967
| 0.507967
| 0.325389
| 1.466667
| 2
| 2.466667
| 16.525921
| 9.939543
| 2.28952
| -2.207627
| 2.150985
| -2.471773
| 5.798365
| -0.14585
| 2.196729
| 2.767455
| 343.355596
| 11.474691
| 8.857568
| 8.857568
| 6.953526
| 4.607252
| 4.607252
| 3.752272
| 3.752272
| 2.1594
| 2.1594
| 1.343162
| 1.343162
| -1.55
| 1,801.317767
| 11.524349
| 4.314606
| 2.954931
| 88.665305
| 15.577058
| 11.288437
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 12.132734
| 24.619923
| 6.420822
| 7.109798
| 14.637928
| 5.969305
| 0
| 0
| 5.733667
| 18.883484
| 7.109798
| 29.82892
| 0
| 5.749512
| 5.733667
| 0
| 5.749512
| 0
| 23.724555
| 15.952222
| 0
| 12.487189
| 24.265468
| 0
| 0
| 0
| 72.55
| 11.508231
| 4.794537
| 0
| 5.749512
| 6.420822
| 5.563451
| 7.109798
| 31.189205
| 0
| 4.736863
| 10.840195
| 4.597617
| 0
| 11.308233
| 9.087471
| 5.645796
| -0.258224
| 6.567611
| 0.374954
| 1.616756
| 1.309787
| 0.363636
| 15
| 3
| 4
| 0
| 0
| 0
| 1
| 0
| 1
| 4
| 2
| 4
| 3
| 0
| 0
| 0
| 1
| 0.8251
| 56.4192
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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)OC)N
|
2,111
| 10.361086
| 10.361086
| 0.429398
| -1.111736
| 0.49975
| 146.19
| 132.078
| 146.105528
| 60
| 0
| 0.32288
| -0.479883
| 0.479883
| 0.32288
| 1.7
| 2.2
| 2.5
| 16.369106
| 9.976772
| 2.258133
| -2.171945
| 2.066539
| -2.445055
| 5.772051
| -0.142436
| 1.835065
| 3.749254
| 122.916224
| 8.198671
| 6.131483
| 6.131483
| 4.504036
| 3.228208
| 3.228208
| 2.614848
| 2.614848
| 1.388805
| 1.388805
| 0.576222
| 0.576222
| -0.61
| 108.268849
| 9.39
| 3.531859
| 2.795214
| 60.199499
| 16.573862
| 5.538925
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 0
| 26.310137
| 0
| 0
| 9.901065
| 5.969305
| 0
| 0
| 11.467335
| 25.304306
| 6.544756
| 0
| 0
| 0
| 11.467335
| 0
| 0
| 0
| 23.159514
| 4.794537
| 0
| 19.76538
| 0
| 0
| 0
| 0
| 89.34
| 11.508231
| 4.794537
| 0
| 0
| 19.3864
| 0
| 6.923737
| 0
| 0
| 0
| 16.573862
| 0
| 0
| 10.361086
| 8.502066
| 9.46613
| -0.971343
| 0
| 1.081481
| 1.977245
| 0
| 0.833333
| 10
| 5
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 4
| 4
| 0
| 0
| 0
| 0
| -0.4727
| 38.5166
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(CCCN)(C(=O)O)N
|
2,112
| 10.605451
| 10.605451
| 0
| -4.741954
| 0.52699
| 246.134
| 238.07
| 246.00579
| 78
| 0
| 1
| -0.746202
| 1
| 0.746202
| 1.125
| 1.75
| 2.4375
| null | null | null | null | null | null | null | null | 2.160079
| 0.000001
| 531.834997
| 10.888905
| 8.660624
| 11.555051
| 7.061462
| 4.273214
| 5.768659
| 3.037128
| 4.156813
| 1.963341
| 2.390758
| 1.399578
| 1.807351
| -0.35
| 2,492.731444
| 13.713898
| 5.320672
| 3.320007
| 114.778091
| 14.31057
| 5.749512
| 0
| 0
| 0
| 37.379983
| 4.565048
| 0
| 0
| 0
| 36.398202
| 11.452591
| 5.386224
| 0
| 48.432905
| 18.595146
| 0
| 0
| 0
| 0
| 0
| 42.464569
| 0
| 5.749512
| 38.974445
| 0
| 5.749512
| 7.822697
| 4.893412
| 4.565048
| 0
| 0
| 42.464569
| 0
| 10.772448
| 0
| 69.59
| 7.822697
| 9.45846
| 0
| 35.306798
| 5.386224
| 5.386224
| 6.066367
| 18.199101
| 18.199101
| 4.523747
| 4.893412
| 15.07596
| 0
| 19.213775
| 1.494051
| 0
| 0.133272
| 12.130451
| 0
| 0
| -4.741954
| 0
| 16
| 1
| 4
| 0
| 0
| 0
| 2
| 0
| 2
| 3
| 1
| 6
| 2
| 0
| 0
| 0
| 2
| -1.3167
| 54.4013
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C2C(=C1)C=CC=C2OP(=O)(O)[O-].[Na+]
|
2,113
| 10.716562
| 10.716562
| 0.195772
| -4.491954
| 0.767877
| 224.152
| 215.08
| 224.023845
| 78
| 0
| 0.524318
| -0.403594
| 0.524318
| 0.403594
| 1
| 1.666667
| 2.4
| 31.204462
| 10.114822
| 2.164853
| -2.085564
| 2.398564
| -1.902135
| 7.463116
| 0.284132
| 2.160079
| 2.563252
| 526.438356
| 10.888905
| 7.699589
| 8.594016
| 7.061462
| 4.29064
| 5.820936
| 3.059149
| 4.222877
| 1.966898
| 2.401429
| 1.40341
| 1.818848
| -1.35
| 2,492.731444
| 10.177438
| 3.662913
| 2.361326
| 86.364691
| 4.523747
| 5.749512
| 0
| 0
| 0
| 7.822697
| 9.786823
| 4.565048
| 0
| 0
| 36.398202
| 11.452591
| 5.386224
| 0
| 18.875619
| 18.595146
| 0
| 0
| 0
| 0
| 0
| 42.464569
| 0
| 5.749512
| 4.523747
| 0
| 5.749512
| 7.822697
| 9.786823
| 4.565048
| 0
| 0
| 42.464569
| 0
| 10.772448
| 0
| 66.76
| 7.822697
| 4.565048
| 0
| 5.749512
| 5.386224
| 5.386224
| 6.066367
| 18.199101
| 18.199101
| 4.523747
| 9.786823
| 15.298183
| 0
| 17.43887
| 1.561829
| 0
| 0.195772
| 12.302856
| 0
| 0
| -4.491954
| 0
| 15
| 2
| 4
| 0
| 0
| 0
| 2
| 0
| 2
| 2
| 2
| 5
| 2
| 0
| 0
| 0
| 2
| 2.3113
| 56.6201
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C2C(=C1)C=CC=C2OP(=O)(O)O
|
2,114
| 10.38956
| 10.38956
| 0.07117
| -0.07117
| 0.358644
| 430.717
| 380.317
| 430.381081
| 178
| 0
| 0.126525
| -0.507381
| 0.507381
| 0.126525
| 0.806452
| 1.354839
| 1.935484
| 16.504658
| 9.835131
| 2.33745
| -2.379676
| 2.440825
| -2.367146
| 5.578506
| 0.051152
| 2.699342
| 1.738266
| 705.423878
| 23.181434
| 21.865687
| 21.865687
| 14.5372
| 13.043158
| 13.043158
| 11.441479
| 11.441479
| 7.867341
| 7.867341
| 5.27324
| 5.27324
| -1.18
| 3,925,844.643311
| 26.075361
| 11.616184
| 7.430443
| 192.72702
| 9.84339
| 17.100074
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 72.6407
| 87.822308
| 5.563451
| 0
| 9.84339
| 0
| 0
| 0
| 17.753718
| 131.619986
| 0
| 22.253806
| 0
| 11.499024
| 4.736863
| 0
| 11.499024
| 0
| 10.707578
| 6.420822
| 38.52493
| 121.080708
| 0
| 0
| 0
| 0
| 29.46
| 0
| 5.106527
| 0
| 5.601051
| 5.749512
| 59.456049
| 56.930024
| 0
| 13.847474
| 41.542423
| 4.736863
| 6.604416
| 0
| 0
| 10.38956
| 4.228485
| 4.035239
| 0
| 14.053168
| 17.939133
| 0
| 0.793103
| 31
| 1
| 2
| 0
| 1
| 1
| 1
| 0
| 1
| 2
| 1
| 2
| 12
| 0
| 0
| 0
| 2
| 8.84026
| 134.3908
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)C
|
2,115
| 11.582785
| 11.582785
| 0.106907
| -0.262204
| 0.212044
| 472.754
| 420.338
| 472.391646
| 194
| 0
| 0.307544
| -0.486979
| 0.486979
| 0.307544
| 0.882353
| 1.441176
| 2
| 16.53668
| 9.834701
| 2.342703
| -2.381732
| 2.446373
| -2.368336
| 5.71818
| -0.131512
| 2.743474
| 1.821205
| 809.63048
| 25.465891
| 23.73497
| 23.73497
| 15.931047
| 13.931923
| 13.931923
| 12.01564
| 12.01564
| 8.083907
| 8.083907
| 5.556877
| 5.556877
| -1.51
| 14,564,593.302039
| 28.725311
| 12.980253
| 8.309288
| 209.937737
| 9.473726
| 17.100074
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 72.6407
| 87.822308
| 12.487189
| 0
| 14.268263
| 5.969305
| 0
| 0
| 17.753718
| 138.543723
| 0
| 22.253806
| 0
| 11.499024
| 9.473726
| 0
| 11.499024
| 0
| 11.570356
| 11.215359
| 38.52493
| 128.004445
| 0
| 0
| 0
| 0
| 35.53
| 0
| 4.794537
| 0
| 11.570356
| 0
| 65.205561
| 63.853762
| 0
| 6.923737
| 48.46616
| 9.473726
| 12.226877
| 0
| 11.582785
| 0
| 4.292655
| 3.988719
| 0
| 13.873009
| 19.452622
| 0
| 0.774194
| 34
| 0
| 3
| 0
| 1
| 1
| 1
| 0
| 1
| 3
| 0
| 3
| 13
| 0
| 0
| 0
| 2
| 9.05996
| 144.035
| 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
| 1
| 0
| 1
| 0
| 0
| 0
| 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
|
CC1=C(C(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OC(=O)C)C
|
2,116
| 6.228016
| 6.228016
| 0.497388
| 0.497388
| 0.689371
| 308.772
| 295.668
| 308.082874
| 108
| 0
| 0.158874
| -0.280962
| 0.280962
| 0.158874
| 1.045455
| 1.863636
| 2.681818
| 35.495691
| 10.003234
| 2.210613
| -2.124243
| 2.274251
| -2.077655
| 6.311217
| 0.861512
| 2.815639
| 2.013382
| 880.929525
| 15.104084
| 11.992728
| 12.748657
| 10.737183
| 7.049122
| 7.427086
| 5.191183
| 5.627618
| 3.772316
| 4.007413
| 2.792656
| 2.964759
| -2.46
| 194,436.748002
| 13.220144
| 5.070407
| 2.036578
| 132.660057
| 0
| 12.369161
| 5.824404
| 0
| 0
| 0
| 9.559504
| 0
| 0
| 10.197364
| 41.932775
| 25.122838
| 16.149536
| 11.399071
| 0
| 17.312625
| 0
| 14.764463
| 4.992405
| 13.468494
| 0
| 76.329282
| 0
| 5.687386
| 0
| 0
| 0
| 11.60094
| 20.476148
| 6.544756
| 6.923737
| 22.775712
| 53.523341
| 5.022633
| 5.687386
| 0
| 43.07
| 0
| 0
| 0
| 0
| 11.56739
| 34.174783
| 0
| 0
| 47.889039
| 22.330098
| 16.593345
| 2.046728
| 6.228016
| 4.765247
| 9.099587
| 4.021051
| 1.689896
| 15.983042
| 0
| 2.444211
| 0
| 0.117647
| 22
| 0
| 4
| 0
| 1
| 1
| 2
| 1
| 3
| 4
| 0
| 5
| 1
| 0
| 0
| 0
| 4
| 3.58012
| 86.891
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 2
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4
|
2,117
| 9.772509
| 9.772509
| 0.29948
| -0.496123
| 0.693681
| 249.354
| 226.17
| 249.172879
| 100
| 0
| 0.122439
| -0.490547
| 0.490547
| 0.122439
| 1.388889
| 2.111111
| 2.777778
| 16.489662
| 10.124807
| 2.072753
| -2.159547
| 2.182922
| -2.347554
| 5.341019
| 0.104015
| 2.354044
| 2.444136
| 363.266164
| 13.380469
| 11.225341
| 11.225341
| 8.630229
| 6.361824
| 6.361824
| 4.628299
| 4.628299
| 2.529807
| 2.529807
| 1.585417
| 1.585417
| -1.32
| 9,693.951677
| 14.739952
| 7.901274
| 5.340872
| 109.48392
| 15.160179
| 18.46036
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6.578936
| 38.122596
| 18.05064
| 12.586597
| 0
| 9.84339
| 0
| 0
| 5.316789
| 0
| 32.414103
| 13.151638
| 42.483876
| 0
| 5.749512
| 10.053652
| 0
| 5.749512
| 0
| 30.403973
| 6.420822
| 0
| 19.410926
| 36.920424
| 0
| 0
| 0
| 41.49
| 6.103966
| 5.106527
| 0
| 0
| 19.193479
| 17.733785
| 0
| 0
| 44.188963
| 11.895724
| 4.736863
| 5.645993
| 0
| 0
| 12.947622
| 1.093999
| 0.820368
| 8.201873
| 2.124366
| 8.66578
| 0
| 0.466667
| 18
| 2
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 2
| 3
| 8
| 0
| 0
| 0
| 1
| 2.1528
| 74.9835
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)NCC(COC1=CC=CC=C1CC=C)O
|
2,118
| 12.190883
| 12.190883
| 0.369398
| -1.214578
| 0.82543
| 255.229
| 246.157
| 255.053158
| 94
| 0
| 0.323278
| -0.479912
| 0.479912
| 0.323278
| 1
| 1.526316
| 2
| 16.367654
| 9.940067
| 2.330871
| -2.251431
| 2.290961
| -2.427798
| 6.254925
| -0.136874
| 2.401694
| 2.276669
| 684.553426
| 13.56855
| 9.79038
| 9.79038
| 9.092224
| 5.691008
| 5.691008
| 4.299448
| 4.299448
| 3.149195
| 3.149195
| 2.359323
| 2.359323
| -2.69
| 25,539.616481
| 11.403224
| 3.911783
| 1.589355
| 107.605639
| 5.106527
| 6.544756
| 0
| 0
| 11.814359
| 5.969305
| 19.283521
| 0
| 0
| 0
| 24.265468
| 17.518958
| 16.513127
| 0
| 19.490139
| 28.556113
| 0
| 4.89991
| 0
| 0
| 6.544756
| 47.525105
| 0
| 0
| 0
| 0
| 0
| 0
| 34.334858
| 4.794537
| 0
| 20.715977
| 36.398202
| 0
| 10.772448
| 0
| 74.68
| 24.328421
| 14.383612
| 0
| 0
| 16.513127
| 10.286134
| 0
| 24.265468
| 12.132734
| 0
| 5.106527
| 0
| 0
| 35.912084
| 10.193835
| 0.738796
| -2.3318
| 10.276381
| 0
| -0.62263
| 0
| 0.071429
| 19
| 1
| 5
| 0
| 1
| 1
| 2
| 0
| 2
| 3
| 1
| 5
| 2
| 0
| 0
| 0
| 3
| 1.5204
| 66.9508
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)CC(=O)O
|
2,119
| 12.065348
| 12.065348
| 0.051267
| -0.240041
| 0.688509
| 293.282
| 282.194
| 293.080041
| 108
| 0
| 0.250266
| -0.272218
| 0.272218
| 0.250266
| 0.954545
| 1.727273
| 2.545455
| 16.78377
| 10.055541
| 2.200428
| -2.062819
| 2.198435
| -2.257121
| 6.000502
| -0.116578
| 2.780094
| 2.169951
| 1,054.77411
| 15.26722
| 11.392875
| 11.392875
| 10.63103
| 6.744649
| 6.744649
| 5.129326
| 5.129326
| 3.786623
| 3.786623
| 2.80134
| 2.80134
| -2.83
| 166,750.042919
| 12.876582
| 4.587811
| 1.856906
| 123.765943
| 0
| 0
| 0
| 0
| 5.90718
| 0
| 15.209043
| 9.984809
| 0
| 5.226526
| 18.199101
| 29.838573
| 10.4373
| 28.519708
| 15.209043
| 22.86471
| 0
| 0
| 9.984809
| 6.420822
| 5.226526
| 63.61633
| 0
| 0
| 26.378287
| 5.687386
| 0
| 0
| 16.321686
| 4.794537
| 0
| 6.420822
| 52.449379
| 0
| 11.270144
| 0
| 85.49
| 0
| 15.209043
| 0
| 23.241913
| 10.714461
| 21.707444
| 0
| 24.265468
| 18.199101
| 9.984809
| 0
| 0
| 0
| 20.763574
| 21.25129
| 1.696111
| -0.240041
| 12.222693
| 0.139706
| 0
| 0
| 0.0625
| 22
| 2
| 6
| 0
| 2
| 2
| 2
| 0
| 2
| 5
| 2
| 6
| 1
| 0
| 0
| 0
| 4
| -0.5864
| 76.938
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C2=C3C=C(C=CC3=NC2=C4C=CC=CC4=NC1=O)N(O)O
|
2,120
| 12.247341
| 12.247341
| 0.135792
| -4.115388
| 0.51394
| 383.904
| 369.792
| 382.983497
| 122
| 0
| 0.243918
| -0.367098
| 0.367098
| 0.243918
| 1.454545
| 2.136364
| 2.727273
| 35.495694
| 10.275462
| 2.311623
| -2.27874
| 2.333947
| -2.459676
| 7.990771
| 0.566262
| 2.354374
| 2.423016
| 808.116343
| 16.543606
| 11.243774
| 14.449193
| 10.148014
| 5.98787
| 10.550017
| 4.468143
| 9.162505
| 2.7775
| 6.705131
| 1.900758
| 5.209258
| -0.78
| 47,200.484186
| 17.571934
| 6.378637
| 3.755209
| 137.948223
| 5.316789
| 9.790967
| 0
| 20.046582
| 0
| 0
| 0
| 21.974568
| 16.48398
| 6.578936
| 17.67696
| 12.132734
| 11.505707
| 16.875795
| 16.835594
| 49.096793
| 0
| 4.722095
| 5.138974
| 15.956743
| 16.822496
| 29.810323
| 0
| 0
| 15.177857
| 5.687386
| 0
| 23.362825
| 34.507077
| 20.046582
| 0
| 0
| 34.578657
| 5.022633
| 0
| 0
| 118.36
| 31.107841
| 16.835594
| 0
| 15.605503
| 11.505707
| 6.066367
| 17.828252
| 6.07602
| 0
| 16.617819
| 16.739914
| 49.796348
| 7.371009
| -0.633824
| 7.856746
| 0.236438
| 1.149925
| 2.203995
| 1.184642
| 3.586097
| -7.973598
| 0.272727
| 22
| 4
| 7
| 0
| 1
| 1
| 1
| 0
| 1
| 6
| 3
| 11
| 5
| 0
| 0
| 0
| 2
| 0.9365
| 88.0794
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
C=CCSCC1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl
|
2,121
| 4.317778
| 4.317778
| 0.664259
| 0.664259
| 0.70338
| 210.285
| 192.141
| 210.159295
| 84
| 0
| 0.230939
| -0.346748
| 0.346748
| 0.230939
| 0.533333
| 0.733333
| 0.866667
| 15.357284
| 10.6721
| 2.097216
| -2.180968
| 2.138808
| -2.219409
| 5.437639
| 0.885963
| 2.163265
| 3.200818
| 268.632012
| 11.585422
| 10.183282
| 10.183282
| 6.913591
| 4.695743
| 4.695743
| 3.918692
| 3.918692
| 1.8
| 1.8
| 0.943328
| 0.943328
| -1.59
| 1,695.999862
| 11.484571
| 4.288368
| 2.67787
| 90.559501
| 14.699729
| 0
| 0
| 17.845018
| 0
| 0
| 0
| 0
| 14.951936
| 0
| 0
| 0
| 42.286032
| 0
| 0
| 17.845018
| 0
| 14.951936
| 0
| 0
| 56.985761
| 0
| 0
| 0
| 14.699729
| 17.845018
| 0
| 0
| 57.237967
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 48.39
| 0
| 0
| 0
| 0
| 17.845018
| 0
| 0
| 0
| 56.985761
| 14.951936
| 0
| 0
| 0
| 18.541667
| 0
| 0
| 1.992778
| 0
| 0
| 0
| 11.465556
| 0.666667
| 15
| 0
| 6
| 0
| 0
| 0
| 0
| 1
| 1
| 6
| 0
| 6
| 3
| 0
| 0
| 0
| 1
| 0.0696
| 62.808
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN(C)C1=NC(=NC(=N1)N(C)C)N(C)C
|
2,122
| 9.805556
| 9.805556
| 4.638889
| -4.638889
| 0.381963
| 83.976
| 83.976
| 83.976748
| 24
| 0
| 1.038669
| -0.346223
| 1.038669
| 0.346223
| 1
| 1
| 1
| 27.341641
| 18.640359
| 2.212189
| -1.517743
| 1.798677
| -1.757277
| 6.32884
| 0.53516
| 0.811278
| 2.32379
| 8
| 3.57735
| 1.711244
| 2.865944
| 1.732051
| 0.654654
| 1.963961
| 0.247436
| 0.742307
| 0
| 0
| 0
| 0
| 0.322468
| 3.245112
| 4.322468
| 1.623449
| 39.061391
| 27.053074
| 10.571934
| 0
| 0
| 0
| 0
| 15.527415
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 10.571934
| 15.527415
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 10.571934
| 0
| 0
| 15.527415
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 15.527415
| 10.571934
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 29.416667
| -4.638889
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0.8798
| 9.078
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
F[Al](F)F
|
2,123
| 13.07117
| 13.07117
| 0.203706
| -0.203706
| 0.409067
| 555.247
| 534.079
| 554.013715
| 156
| 0
| 0.285873
| -0.283357
| 0.285873
| 0.283357
| 1.066667
| 1.766667
| 2.433333
| 126.912704
| 10.062609
| 2.244102
| -2.259728
| 2.326136
| -2.448754
| 14.111918
| 0.074342
| 3.062759
| 1.799817
| 1,075.486742
| 21.250348
| 16.460768
| 20.130124
| 14.435561
| 9.807355
| 11.642033
| 7.325279
| 9.414548
| 5.208584
| 6.465581
| 3.687888
| 4.536019
| -1.61
| 7,664,689.81327
| 21.615577
| 9.258709
| 4.514083
| 199.011313
| 0
| 0
| 5.693928
| 0
| 5.90718
| 0
| 10.220329
| 9.690715
| 5.098682
| 0
| 41.755436
| 72.688086
| 32.809231
| 16.403948
| 4.794537
| 51.69993
| 0
| 20.215189
| 0
| 26.186202
| 13.089513
| 67.337398
| 0
| 16.944766
| 5.425791
| 0
| 0
| 45.79275
| 33.78609
| 0
| 10.493919
| 35.314382
| 42.464569
| 10.045267
| 16.944766
| 0
| 50.16
| 0
| 4.794537
| 0
| 5.90718
| 21.426581
| 46.322169
| 6.420822
| 16.814537
| 42.264485
| 33.115344
| 23.20188
| 2.869503
| 14.851971
| 13.07117
| 7.679257
| 6.677132
| -0.203706
| 13.384261
| 3.37105
| 3.641584
| 0
| 0.272727
| 30
| 1
| 5
| 0
| 1
| 1
| 2
| 1
| 3
| 4
| 1
| 8
| 4
| 0
| 1
| 1
| 4
| 5.88982
| 129.3642
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)I
|
2,124
| 12.663624
| 12.663624
| 0.045912
| -0.98388
| 0.818824
| 351.446
| 326.246
| 351.183444
| 136
| 0
| 0.335181
| -0.477639
| 0.477639
| 0.335181
| 0.846154
| 1.384615
| 1.961538
| 16.365585
| 9.627361
| 2.367451
| -2.415433
| 2.454158
| -2.337811
| 6.043072
| 0.069646
| 2.590143
| 1.877582
| 863.45614
| 19.11252
| 15.719376
| 15.719376
| 12.098991
| 8.898363
| 8.898363
| 8.364757
| 8.364757
| 5.504728
| 5.504728
| 3.629317
| 3.629317
| -2.62
| 490,863.0892
| 18.179479
| 6.273976
| 3.363782
| 153.799227
| 10.423316
| 0
| 0
| 0
| 5.90718
| 5.969305
| 4.794537
| 4.794537
| 0
| 0
| 33.761316
| 71.19673
| 11.250838
| 5.563451
| 14.695602
| 17.563871
| 0
| 0
| 0
| 51.366573
| 5.316789
| 64.718375
| 0
| 0
| 5.316789
| 5.687386
| 0
| 0
| 16.983012
| 10.829981
| 0
| 72.379472
| 42.464569
| 0
| 0
| 0
| 66.4
| 5.969305
| 9.589074
| 0
| 22.300612
| 11.250838
| 12.841643
| 23.259637
| 12.132734
| 12.132734
| 39.078104
| 5.106527
| 0
| 0
| 23.582011
| 11.799526
| 4.115942
| -1.169014
| 12.14415
| 2.225389
| 8.968663
| 0
| 0.363636
| 26
| 2
| 4
| 1
| 0
| 1
| 2
| 0
| 2
| 2
| 2
| 4
| 3
| 0
| 0
| 0
| 3
| 4.9861
| 103.0825
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1(CCC(C2=C1C=CC(=C2)C(=O)NC3=CC=C(C=C3)C(=O)O)(C)C)C
|
2,125
| 11.838277
| 11.838277
| 0.00609
| 0.00609
| 0.183667
| 395.587
| 358.291
| 395.282429
| 158
| 0
| 0.22388
| -0.507964
| 0.507964
| 0.22388
| 0.793103
| 1.310345
| 1.862069
| 16.254705
| 10.161853
| 2.007394
| -2.038561
| 2.138075
| -2.101179
| 5.901704
| -0.115809
| 2.717772
| 1.979016
| 653.790829
| 20.995507
| 17.854733
| 17.854733
| 14.219545
| 10.909078
| 10.909078
| 7.075786
| 7.075786
| 4.383199
| 4.383199
| 2.709665
| 2.709665
| -2.55
| 2,440,178.49563
| 24.487807
| 17.541831
| 15.09381
| 176.477451
| 10.423316
| 5.749512
| 0
| 5.90718
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 68.373541
| 69.21122
| 12.108208
| 0
| 9.901065
| 11.594566
| 0
| 0
| 0
| 71.131953
| 5.316789
| 72.873629
| 0
| 5.749512
| 5.316789
| 5.687386
| 5.749512
| 0
| 11.013707
| 4.794537
| 0
| 71.131953
| 72.873629
| 0
| 0
| 0
| 49.33
| 0
| 9.901065
| 0
| 11.656692
| 12.108208
| 32.104108
| 25.683286
| 24.265468
| 0
| 60.848687
| 0
| 0
| 0
| 11.838277
| 12.053953
| 0.713449
| 0.203801
| 6.516512
| 27.939382
| 2.234626
| 0
| 0.423077
| 29
| 2
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 2
| 3
| 15
| 0
| 0
| 0
| 1
| 7.4764
| 125.1405
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 8
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
|
CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC1=CC=C(C=C1)O
|
2,126
| 11.188448
| 11.188448
| 0.155719
| -3.306913
| 0.518665
| 448.392
| 423.192
| 447.09066
| 154
| 0
| 0.229319
| -0.490651
| 0.490651
| 0.229319
| 1.142857
| 1.821429
| 2.428571
| 35.498263
| 10.134443
| 2.127763
| -2.18367
| 2.22124
| -3.101326
| 7.915202
| -0.88228
| 2.606863
| 1.733884
| 876.002406
| 20.73384
| 15.783365
| 18.111719
| 13.120012
| 8.761226
| 11.408567
| 6.773125
| 9.33598
| 4.0085
| 5.354022
| 2.641787
| 3.526711
| -1.51
| 979,815.527089
| 22.775722
| 10.319332
| 8.242506
| 175.627875
| 14.7433
| 25.005117
| 0
| 10.023291
| 0
| 0
| 4.722095
| 8.417797
| 0
| 0
| 29.268247
| 41.961654
| 12.108208
| 29.893464
| 23.161097
| 38.912557
| 0
| 0
| 0
| 12.524788
| 37.721931
| 58.073288
| 0
| 5.749512
| 14.358868
| 5.687386
| 5.749512
| 23.20188
| 52.628127
| 16.444113
| 0
| 5.563451
| 42.464569
| 10.045267
| 0
| 0
| 80.07
| 16.127258
| 13.524324
| 0
| 6.606882
| 28.026921
| 29.684708
| 0
| 30.331835
| 19.180406
| 4.722095
| 27.938743
| 30.331375
| 11.945131
| 1.161919
| 11.275029
| 1.559409
| 0.56163
| 12.118289
| 1.293338
| 1.52667
| -1.300568
| 0.368421
| 28
| 3
| 6
| 0
| 0
| 0
| 2
| 0
| 2
| 4
| 3
| 9
| 10
| 0
| 0
| 0
| 2
| 1.862
| 113.197
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C[NH+](CCC1=CC(=C(C=C1)Cl)Cl)CC(COC2=CC=C(C=C2)NS(=O)(=O)C)O
|
2,127
| 11.186133
| 11.186133
| 0.134886
| -3.309668
| 0.584688
| 447.384
| 423.192
| 446.083384
| 154
| 0
| 0.229319
| -0.490847
| 0.490847
| 0.229319
| 1.142857
| 1.821429
| 2.428571
| 35.498263
| 10.134443
| 2.101925
| -2.206271
| 2.225004
| -2.338246
| 7.915203
| 0.076682
| 2.606863
| 1.733884
| 876.002406
| 20.73384
| 15.730579
| 18.058933
| 13.120012
| 8.633789
| 11.281129
| 6.624137
| 9.186993
| 3.888584
| 5.234106
| 2.54456
| 3.429484
| -1.51
| 979,815.527089
| 22.775722
| 10.319332
| 8.242506
| 175.627875
| 14.7433
| 18.46036
| 0
| 10.023291
| 0
| 0
| 4.722095
| 8.417797
| 0
| 0
| 29.268247
| 55.430148
| 18.776899
| 16.301036
| 18.261187
| 38.912557
| 0
| 4.89991
| 0
| 12.524788
| 37.721931
| 58.073288
| 0
| 5.749512
| 9.458958
| 5.687386
| 5.749512
| 23.20188
| 57.528036
| 16.444113
| 0
| 5.563451
| 42.464569
| 10.045267
| 0
| 0
| 78.87
| 16.127258
| 13.524324
| 0
| 6.606882
| 28.026921
| 24.784799
| 0
| 30.331835
| 24.080316
| 4.722095
| 27.938743
| 30.310079
| 11.93312
| 2.009588
| 11.238133
| 1.53446
| 0.552371
| 12.058341
| 1.216949
| 1.33917
| -1.386656
| 0.368421
| 28
| 2
| 6
| 0
| 0
| 0
| 2
| 0
| 2
| 5
| 2
| 9
| 10
| 0
| 0
| 0
| 2
| 3.2791
| 114.0733
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN(CCC1=CC(=C(C=C1)Cl)Cl)CC(COC2=CC=C(C=C2)NS(=O)(=O)C)O
|
2,128
| 6.320833
| 6.320833
| 0.300347
| 0.300347
| 0.562066
| 151.253
| 134.117
| 151.1361
| 62
| 0
| 0.016184
| -0.32503
| 0.32503
| 0.016184
| 0.818182
| 1.181818
| 1.454545
| 14.788664
| 9.531931
| 2.481276
| -2.547053
| 2.539193
| -2.552993
| 5.038957
| 0.000365
| 1.787472
| 1.940004
| 150.027586
| 7.474691
| 7.052042
| 7.052042
| 5.234895
| 5.02357
| 5.02357
| 5.279928
| 5.279928
| 4.085604
| 4.085604
| 4.177634
| 4.177634
| -0.04
| 434.355787
| 6.473203
| 1.82009
| 0.868252
| 68.346127
| 5.733667
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 56.278648
| 5.538925
| 0
| 0
| 0
| 0
| 0
| 23.487386
| 44.063855
| 0
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 5.538925
| 0
| 17.753718
| 38.52493
| 0
| 0
| 0
| 0
| 26.02
| 0
| 0
| 0
| 0
| 5.538925
| 17.753718
| 38.52493
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 0
| 6.621181
| 3.059028
| 0
| 8.569792
| 0
| 0
| 1
| 11
| 2
| 1
| 4
| 0
| 4
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 4
| 0
| 4
| 4
| 1.9139
| 45.0904
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C2CC3CC1CC(C2)(C3)N
|
2,129
| 12.474516
| 12.474516
| 0.425409
| -0.587731
| 0.272662
| 537.576
| 495.24
| 536.267385
| 198
| 0
| 0.309025
| -0.342179
| 0.342179
| 0.309025
| 0.638889
| 0.972222
| 1.277778
| 35.496786
| 10.142653
| 2.269304
| -2.372048
| 2.220886
| -2.533198
| 6.346555
| -0.936178
| 2.893017
| 1.862268
| 911.519896
| 26.606237
| 22.156723
| 23.668581
| 17.232242
| 12.963376
| 13.719305
| 9.406255
| 10.220655
| 7.5601
| 8.297555
| 4.634717
| 5.025706
| -2.12
| 62,348,874.20002
| 30.10607
| 14.576731
| 8.47831
| 226.296482
| 19.599639
| 13.089513
| 0
| 0
| 0
| 11.814359
| 9.589074
| 0
| 0
| 0
| 59.600082
| 39.827683
| 21.17217
| 52.358051
| 18.555136
| 35.016239
| 0
| 10.633577
| 0
| 40.784462
| 52.358051
| 69.703106
| 0
| 0
| 10.633577
| 0
| 0
| 23.20188
| 73.138472
| 22.678587
| 0
| 38.821852
| 48.530937
| 10.045267
| 0
| 0
| 58.2
| 11.814359
| 9.589074
| 0
| 0
| 13.089513
| 82.496283
| 0
| 0
| 48.530937
| 38.328526
| 23.20188
| 1.556901
| 12.768334
| 24.949032
| 7.13071
| 2.189228
| -1.175462
| 15.741558
| 0
| 16.061921
| 0
| 0.5
| 36
| 2
| 6
| 0
| 0
| 0
| 2
| 0
| 2
| 2
| 2
| 8
| 14
| 0
| 0
| 0
| 2
| 4.6392
| 148.7502
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1Cl)CC2=CC=CC=C2Cl
|
2,130
| 9.468925
| 9.468925
| 0.10358
| -0.10358
| 0.708683
| 378.108
| 359.964
| 375.978587
| 100
| 0
| 0.054101
| -0.39755
| 0.39755
| 0.054101
| 1.222222
| 1.888889
| 2.555556
| 79.919764
| 9.928078
| 2.185959
| -2.262086
| 2.282654
| -2.338238
| 9.108393
| 0.116266
| 2.337111
| 1.938307
| 417.697425
| 13.120956
| 10.125428
| 13.297421
| 8.558551
| 6.208314
| 7.794311
| 4.846759
| 6.616772
| 3.457876
| 4.571801
| 2.318549
| 3.632259
| -0.1
| 11,648.160608
| 14.312083
| 6.369149
| 3.697028
| 124.399249
| 16.156983
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 15.929944
| 59.309416
| 21.532036
| 11.791353
| 5.106527
| 37.547274
| 0
| 5.316789
| 0
| 44.37385
| 5.733667
| 26.641625
| 0
| 0
| 11.050456
| 5.687386
| 0
| 31.859888
| 17.252335
| 6.544756
| 0
| 31.246738
| 21.078173
| 0
| 0
| 0
| 58.28
| 0
| 5.106527
| 0
| 6.103966
| 6.041841
| 52.42432
| 0
| 0
| 12.132734
| 37.176676
| 5.733667
| 1.951095
| 6.929536
| 0
| 12.989851
| 7.933959
| 0
| 4.491819
| 3.768586
| 0.768487
| 0
| 0.538462
| 18
| 4
| 3
| 1
| 0
| 1
| 1
| 0
| 1
| 3
| 3
| 5
| 3
| 1
| 0
| 1
| 2
| 3.1869
| 81.3569
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 0
|
C1CC(CCC1NCC2=C(C(=CC(=C2)Br)Br)N)O
|
2,131
| 17.427483
| 17.427483
| 0.010987
| -1.997753
| 0.589747
| 502.579
| 467.299
| 502.236682
| 196
| 0
| 0.302566
| -0.45774
| 0.45774
| 0.302566
| 1.222222
| 1.944444
| 2.638889
| 19.147665
| 9.443362
| 2.803917
| -2.623969
| 2.726152
| -2.696143
| 6.009698
| -0.252804
| 3.469321
| 1.435564
| 1,091.456337
| 25.725404
| 21.180081
| 21.180081
| 16.91774
| 13.277255
| 13.277255
| 12.265861
| 12.265861
| 10.691197
| 10.691197
| 9.039068
| 9.039068
| -1.9
| 136,065,412.586992
| 24.437504
| 7.575181
| 2.810738
| 209.963466
| 19.317116
| 0
| 29.447049
| 5.783245
| 0
| 5.969305
| 14.383612
| 4.390415
| 0
| 0
| 18.572862
| 63.518613
| 36.513267
| 12.207933
| 38.091143
| 17.535795
| 0
| 0
| 22.665793
| 101.402639
| 6.606882
| 23.801165
| 0
| 0
| 0
| 4.390415
| 0
| 0
| 58.514059
| 28.5942
| 22.665793
| 72.137785
| 23.801165
| 0
| 0
| 0
| 99.13
| 58.588929
| 19.490139
| 4.390415
| 23.905218
| 37.677213
| 12.841643
| 19.075777
| 12.999757
| 6.923737
| 0
| 14.210589
| 35.849873
| 0
| 37.546649
| 11.623022
| -4.719663
| -2.798463
| 0
| 7.230894
| 4.517687
| 0
| 0.75
| 36
| 1
| 7
| 5
| 1
| 6
| 0
| 0
| 0
| 7
| 1
| 8
| 3
| 4
| 1
| 5
| 6
| 3.5238
| 125.2658
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 0
| 0
| 0
| 1
| 3
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)OCC(=O)C12C(CC3C1(CC(C4(C3CCC5=CC(=O)C=CC54C)F)O)C)OC6(O2)CCCC6
|
2,132
| 13.268101
| 13.268101
| 0.0622
| -0.173081
| 0.237171
| 412.49
| 384.266
| 412.211055
| 160
| 0
| 0.196176
| -0.395054
| 0.395054
| 0.196176
| 0.6
| 1.033333
| 1.433333
| 16.252895
| 9.819432
| 2.331813
| -2.236969
| 2.359061
| -2.283504
| 6.314421
| 0.097994
| 2.770971
| 1.878468
| 828.701426
| 21.346724
| 16.83188
| 16.83188
| 14.685071
| 10.150058
| 10.150058
| 6.915283
| 6.915283
| 4.887397
| 4.887397
| 3.496672
| 3.496672
| -2.78
| 6,489,536.363849
| 21.917604
| 10.841957
| 4.851774
| 175.243048
| 31.480209
| 0
| 11.56649
| 0
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 24.265468
| 12.132734
| 61.770214
| 24.340667
| 19.802129
| 22.941262
| 0
| 10.633577
| 0
| 0
| 63.11588
| 58.652008
| 0
| 0
| 21.267154
| 11.374773
| 0
| 0
| 74.261847
| 0
| 0
| 31.84288
| 36.398202
| 0
| 0
| 0
| 122.72
| 0
| 9.589074
| 0
| 24.780254
| 72.897117
| 0
| 0
| 24.265468
| 12.132734
| 21.267154
| 10.213055
| 0
| 0
| 26.536202
| 30.34612
| 2.833334
| -0.346161
| 10.514535
| 0
| 3.449304
| 0
| 0.363636
| 30
| 6
| 8
| 1
| 0
| 1
| 2
| 0
| 2
| 8
| 6
| 8
| 12
| 0
| 0
| 0
| 3
| 0.4496
| 116.6394
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
|
C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)NCCNCCO)NCCNCCO
|
2,133
| 5.677204
| 5.677204
| 0.532112
| 0.532112
| 0.737516
| 202.237
| 190.141
| 202.097488
| 76
| 0
| 0.246427
| -0.48921
| 0.48921
| 0.246427
| 1.266667
| 2
| 2.666667
| 16.466737
| 10.299395
| 2.108287
| -1.998485
| 2.153801
| -2.342206
| 5.469643
| -0.659582
| 2.307286
| 2.46332
| 456.645143
| 10.673362
| 8.421478
| 8.421478
| 7.308862
| 4.579086
| 4.579086
| 3.077504
| 3.077504
| 2.085927
| 2.085927
| 1.299441
| 1.299441
| -2.1
| 3,719.345697
| 9.454837
| 3.958005
| 1.881129
| 87.924596
| 10.47053
| 11.88423
| 0
| 17.633742
| 0
| 0
| 0
| 0
| 0
| 0
| 18.199101
| 4.681803
| 17.231416
| 7.109798
| 9.418666
| 5.687386
| 0
| 5.098682
| 0
| 0
| 12.843465
| 42.725522
| 0
| 11.436898
| 15.152333
| 5.687386
| 5.749512
| 0
| 12.208479
| 0
| 0
| 0
| 42.725522
| 0
| 5.687386
| 0
| 52.02
| 0
| 0
| 0
| 0
| 11.436898
| 5.687386
| 0
| 24.185288
| 30.331835
| 5.098682
| 10.47053
| 6.838736
| 0
| 0
| 4.168796
| 7.177649
| 0.619308
| 9.781297
| 3.329861
| 0
| 1.584352
| 0.090909
| 15
| 2
| 4
| 0
| 0
| 0
| 1
| 1
| 2
| 3
| 1
| 4
| 2
| 0
| 0
| 0
| 2
| 0.9491
| 56.7334
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=C[N+](=NC=C1N)C2=CC=CC=C2
|
2,134
| 12.277709
| 12.277709
| 0.192715
| -0.975917
| 0.647456
| 255.273
| 242.169
| 255.089543
| 96
| 0
| 0.307396
| -0.480985
| 0.480985
| 0.307396
| 1
| 1.684211
| 2.315789
| 16.365203
| 9.976858
| 2.148389
| -2.085443
| 2.209607
| -2.096614
| 6.120336
| -0.135724
| 2.408504
| 2.406405
| 620.542743
| 13.828063
| 10.166969
| 10.166969
| 9.092224
| 5.782338
| 5.782338
| 4.144037
| 4.144037
| 2.818704
| 2.818704
| 1.87313
| 1.87313
| -2.62
| 20,828.745789
| 12.827057
| 5.350652
| 2.796164
| 110.040492
| 10.840195
| 0
| 5.783245
| 0
| 0
| 5.969305
| 9.589074
| 0
| 0
| 0
| 42.464569
| 11.629819
| 16.814289
| 6.420822
| 14.695602
| 17.439937
| 0
| 0
| 0
| 6.420822
| 5.733667
| 65.221291
| 0
| 0
| 5.733667
| 5.687386
| 0
| 0
| 16.859078
| 11.215359
| 0
| 21.484892
| 48.530937
| 0
| 0
| 0
| 80.39
| 5.969305
| 9.589074
| 0
| 17.891453
| 16.690354
| 0
| 0
| 42.464569
| 6.066367
| 0
| 10.840195
| 0
| 0
| 23.009299
| 8.797401
| 7.440947
| -1.179307
| 13.624376
| -0.192715
| 0
| 0
| 0.066667
| 19
| 3
| 4
| 0
| 0
| 0
| 2
| 0
| 2
| 3
| 2
| 4
| 4
| 0
| 0
| 0
| 2
| 2.1269
| 72.0687
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C(C=C1)C(=O)C2=CC=CC(=C2N)CC(=O)O
|
2,135
| 12.273509
| 12.273509
| 0.225038
| -1.215313
| 0.804086
| 308.337
| 292.209
| 308.116092
| 116
| 0
| 0.340725
| -0.477497
| 0.477497
| 0.340725
| 1.173913
| 1.913043
| 2.565217
| 16.366215
| 10.085932
| 2.147962
| -2.103633
| 2.137535
| -2.192198
| 5.912372
| 0.069458
| 2.556537
| 2.141917
| 930.144717
| 16.396977
| 12.691153
| 12.691153
| 11.096555
| 7.401358
| 7.401358
| 5.299198
| 5.299198
| 3.778201
| 3.778201
| 2.601294
| 2.601294
| -2.95
| 194,419.511264
| 14.965359
| 6.042175
| 2.853987
| 132.396476
| 9.673627
| 11.210629
| 0
| 5.42879
| 0
| 5.969305
| 4.794537
| 9.778516
| 0
| 0
| 30.331835
| 24.619923
| 24.85635
| 5.386224
| 9.901065
| 17.002707
| 0
| 9.551078
| 0
| 19.889315
| 0
| 75.705572
| 0
| 0
| 5.42879
| 0
| 0
| 0
| 20.626911
| 12.965578
| 0
| 28.539105
| 53.45595
| 0
| 11.033401
| 0
| 72.19
| 11.398096
| 9.589074
| 0
| 5.563451
| 23.998979
| 11.257379
| 6.196844
| 16.699834
| 37.255573
| 4.983979
| 5.106527
| 1.703056
| 0
| 28.054082
| 9.49741
| 1.7816
| -1.215313
| 13.385901
| 2.029428
| 2.430502
| 0
| 0.166667
| 23
| 1
| 5
| 0
| 0
| 0
| 1
| 2
| 3
| 4
| 1
| 5
| 4
| 0
| 0
| 0
| 3
| 2.7054
| 87.8843
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCN1C=C(C(=O)C2=C1N=C(C=C2)CC3=CC=CC=C3)C(=O)O
|
2,136
| 10.864553
| 10.864553
| 0.063786
| -1.439218
| 0.370653
| 206.201
| 196.121
| 206.069142
| 78
| 0
| 0.372014
| -0.475492
| 0.475492
| 0.372014
| 1.266667
| 1.8
| 2.2
| 16.375513
| 10.065358
| 2.112032
| -2.000969
| 2.04542
| -2.151602
| 6.326811
| -0.14829
| 2.179117
| 2.769482
| 409.180607
| 11.422285
| 7.857568
| 7.857568
| 7.002908
| 4.199004
| 4.199004
| 3.015704
| 3.015704
| 1.868157
| 1.868157
| 1.063163
| 1.063163
| -2.17
| 1,908.906587
| 10.907942
| 4.364545
| 2.907009
| 86.033691
| 10.840195
| 5.83562
| 0
| 5.783245
| 0
| 5.969305
| 10.203821
| 4.794537
| 0
| 0
| 24.265468
| 5.563451
| 11.984273
| 0
| 14.695602
| 17.58817
| 5.409284
| 0
| 5.733667
| 6.420822
| 0
| 35.392371
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 22.694697
| 16.009896
| 5.409284
| 11.126903
| 24.265468
| 0
| 0
| 0
| 104.24
| 11.75255
| 9.589074
| 0
| 12.256441
| 11.126903
| 0
| 0
| 24.265468
| 0
| 0
| 16.249478
| 0
| 0
| 21.13971
| 15.514861
| 6.368808
| -2.358953
| 6.314227
| -0.145319
| 0
| 0
| 0.1
| 15
| 4
| 5
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 3
| 5
| 4
| 0
| 0
| 0
| 1
| 0.16687
| 53.8049
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C1=CC(=CC=C1CC(=O)C(=O)O)C(=N)N
|
2,137
| 12.608569
| 12.608569
| 0.028413
| -5.562126
| 0.049624
| 792.526
| 753.214
| 792.164602
| 288
| 0
| 0.480708
| -0.385538
| 0.480708
| 0.385538
| 1.039216
| 1.705882
| 2.352941
| 31.270444
| 9.868615
| 2.500039
| -2.295618
| 2.608856
| -2.461608
| 7.60764
| -0.136606
| 3.56761
| 1.553439
| 1,705.686231
| 38.363232
| 26.950408
| 29.633689
| 23.517094
| 14.689958
| 19.211145
| 11.639183
| 15.874974
| 6.999673
| 10.099385
| 4.43016
| 7.259178
| -2.99
| 34,567,144,578.26425
| 42.422719
| 17.224763
| 12.57969
| 288.000303
| 56.624476
| 36.259886
| 17.692941
| 17.721539
| 0
| 23.468091
| 32.521953
| 28.64708
| 4.310631
| 0
| 13.847474
| 6.420822
| 31.346147
| 19.541084
| 80.484193
| 58.171371
| 0
| 30.152612
| 11.148658
| 63.753706
| 32.036944
| 12.65464
| 0
| 0
| 22.100912
| 5.817863
| 0
| 23.468091
| 117.746418
| 50.697492
| 5.41499
| 39.33784
| 12.65464
| 0
| 11.163878
| 0
| 389.65
| 90.462152
| 57.865458
| 0
| 42.912897
| 6.420822
| 17.22174
| 13.847474
| 0
| 0
| 34.419891
| 25.251692
| 61.780848
| 0
| 85.688281
| 26.102795
| 9.251575
| -2.017541
| 0
| -6.532879
| 0.429552
| -16.369298
| 0.652174
| 51
| 12
| 25
| 0
| 1
| 1
| 0
| 2
| 2
| 18
| 10
| 28
| 20
| 0
| 1
| 1
| 3
| -2.3296
| 168.0615
| 0
| 2
| 2
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 4
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCCC(=O)N)O
|
2,138
| 11.392447
| 11.392447
| 0.054737
| -1.117218
| 0.456992
| 613.915
| 604.843
| 613.769651
| 108
| 0
| 0.337517
| -0.477583
| 0.477583
| 0.337517
| 0.85
| 1.2
| 1.45
| 126.914741
| 10.139492
| 2.246916
| -2.173755
| 2.383252
| -2.174378
| 14.115538
| -0.114562
| 2.29012
| 3.676002
| 573.17118
| 15.610366
| 10.305852
| 16.778347
| 9.162479
| 5.152926
| 8.389173
| 3.734472
| 6.970719
| 2.132874
| 5.369122
| 1.423378
| 5.590371
| -0.18
| 14,015.535062
| 17.870454
| 7.19527
| 3.92924
| 155.420152
| 15.740105
| 0
| 0
| 11.814359
| 0
| 5.969305
| 9.589074
| 4.794537
| 0
| 0
| 0
| 67.772612
| 13.847474
| 27.648771
| 19.490139
| 96.931049
| 0
| 0
| 0
| 13.847474
| 10.633577
| 16.273998
| 0
| 0
| 10.633577
| 11.374773
| 0
| 67.772612
| 22.890192
| 9.589074
| 10.710547
| 24.205463
| 0
| 0
| 0
| 0
| 95.5
| 5.969305
| 19.490139
| 0
| 17.377811
| 22.085319
| 0
| 13.847474
| 0
| 67.772612
| 10.633577
| 0
| 1.438152
| 5.713593
| 33.917961
| 14.528235
| 0.833007
| -1.742859
| 0
| 0
| 2.671911
| 0
| 0.181818
| 20
| 3
| 6
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 3
| 9
| 3
| 0
| 0
| 0
| 1
| 3.1154
| 100.1597
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 0
| 2
| 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
| 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
|
CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)C)I
|
2,139
| 10.329741
| 10.329741
| 0.425446
| -3.869314
| 0.344625
| 214.227
| 199.107
| 214.0541
| 74
| 0
| 0.383528
| -0.330425
| 0.383528
| 0.330425
| 1.416667
| 2.083333
| 2.583333
| 32.735824
| 10.417779
| 2.112841
| -2.035609
| 2.490701
| -2.201215
| 8.540803
| 0.39663
| 1.942616
| 3.062398
| 151.628759
| 9.449747
| 6.771022
| 8.481945
| 5.56066
| 3.669179
| 6.872271
| 2.216029
| 6.065236
| 1.095978
| 3.375796
| 0.588792
| 2.049617
| 0.42
| 304.990677
| 12.42
| 6.884882
| 10.42
| 76.011875
| 20.837279
| 0
| 0
| 0
| 0
| 6.797627
| 0
| 4.565048
| 0
| 0
| 0
| 30.892059
| 12.29761
| 0
| 14.351871
| 18.179352
| 0
| 5.316789
| 5.733667
| 6.420822
| 25.387123
| 0
| 0
| 0
| 11.050456
| 0
| 0
| 18.179352
| 35.173946
| 4.565048
| 0
| 6.420822
| 0
| 0
| 0
| 0
| 95.58
| 6.797627
| 4.565048
| 0
| 0
| 30.224091
| 12.965578
| 0
| 0
| 0
| 5.316789
| 15.520491
| 10.329741
| 0.664523
| 16.89328
| 3.014722
| 5.242784
| 0.425446
| 0
| 0.889462
| -1.821069
| 0
| 1
| 12
| 5
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 7
| 7
| 0
| 0
| 0
| 0
| -0.2493
| 51.0432
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
|
C(CN)CNCCSP(=O)(O)O
|
2,140
| 12.578431
| 12.578431
| 0.010081
| -1.755831
| 0.113064
| 585.608
| 542.264
| 585.285736
| 234
| 0
| 0.2487
| -0.393567
| 0.393567
| 0.2487
| 0.85
| 1.45
| 2.05
| 16.724195
| 9.83074
| 2.522086
| -2.485151
| 2.316643
| -2.692611
| 5.803959
| -0.332238
| 2.923762
| 1.847904
| 815.054271
| 29.886022
| 21.70149
| 21.70149
| 18.851881
| 13.065117
| 13.065117
| 10.334215
| 10.334215
| 7.50894
| 7.50894
| 5.067082
| 5.067082
| -1.17
| 351,840,389.643416
| 33.33353
| 14.335135
| 7.061065
| 229.26454
| 88.051129
| 67.14363
| 12.580053
| 5.90718
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 0
| 19.3864
| 12.586597
| 18.690564
| 64.594208
| 5.90718
| 0
| 5.316789
| 22.93467
| 110.690849
| 19.696395
| 0
| 0
| 0
| 28.251459
| 0
| 0
| 0
| 164.305
| 23.741989
| 0
| 12.841643
| 0
| 0
| 0
| 0
| 331.94
| 110.363268
| 45.646756
| 0
| 25.931156
| 0
| 0
| 0
| 0
| 0
| 5.316789
| 41.882122
| 22.508988
| 0
| 12.578431
| 84.85157
| 23.078158
| -0.845165
| -3.454383
| -19.81915
| -0.898447
| 0
| 0.954545
| 40
| 17
| 18
| 1
| 2
| 3
| 0
| 0
| 0
| 17
| 13
| 18
| 10
| 1
| 2
| 3
| 3
| -8.4242
| 131.4257
| 0
| 8
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(C(C(C(C1NC(=O)C(CCN)O)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(C(C(C(O3)CN)O)O)O)N
|
2,141
| 6.666852
| 6.666852
| 0.083142
| -0.083142
| 0.864782
| 322.452
| 296.244
| 322.204513
| 126
| 0
| 0.109891
| -0.398416
| 0.398416
| 0.109891
| 0.958333
| 1.583333
| 2.25
| 16.499053
| 9.966301
| 2.394503
| -2.376335
| 2.390587
| -2.427801
| 5.501076
| -0.042364
| 2.827837
| 1.609571
| 673.247917
| 16.518297
| 14.266793
| 14.266793
| 11.720347
| 8.988565
| 8.988565
| 7.199603
| 7.199603
| 5.764318
| 5.764318
| 4.374061
| 4.374061
| -1.84
| 524,156.635317
| 15.673999
| 6.577182
| 2.941484
| 143.974584
| 15.37044
| 6.103966
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 48.530937
| 44.360777
| 23.334519
| 6.103966
| 4.736863
| 5.687386
| 0
| 4.89991
| 0
| 49.974901
| 12.781339
| 65.724207
| 0
| 0
| 5.733667
| 5.687386
| 0
| 0
| 30.13523
| 4.736863
| 0
| 42.914156
| 54.597304
| 0
| 0
| 0
| 38.49
| 0
| 0
| 0
| 6.103966
| 18.187648
| 24.092481
| 18.405095
| 0
| 24.265468
| 42.279417
| 10.47053
| 6.666852
| 0
| 2.549863
| 0
| 9.333105
| 0
| 19.915416
| 5.101812
| 0
| 2.266285
| 0.428571
| 24
| 2
| 3
| 0
| 2
| 2
| 2
| 0
| 2
| 3
| 1
| 3
| 4
| 0
| 2
| 2
| 4
| 4
| 97.8194
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1C2CCC1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4N
|
2,142
| 11.793751
| 11.793751
| 0.037164
| -3.750707
| 0.473583
| 331.394
| 310.226
| 331.120192
| 124
| 0
| 0.25086
| -0.377748
| 0.377748
| 0.25086
| 1.045455
| 1.636364
| 2.181818
| 32.233116
| 10.189227
| 2.093199
| -2.070781
| 2.079557
| -2.273851
| 7.887597
| 0.051087
| 2.487523
| 2.254208
| 559.543223
| 16.424439
| 12.156232
| 12.972729
| 10.447707
| 6.715153
| 8.261473
| 4.338708
| 5.900131
| 2.611192
| 3.540423
| 1.540091
| 2.055531
| -1.52
| 58,974.197653
| 18.528828
| 9.487612
| 6.961532
| 129.36503
| 20.524182
| 0
| 0
| 10.023291
| 5.90718
| 0
| 4.794537
| 13.556771
| 0
| 0
| 0
| 24.265468
| 18.652964
| 31.323011
| 22.68606
| 15.930471
| 0
| 5.316789
| 10.872641
| 4.895483
| 39.517041
| 29.82892
| 0
| 0
| 16.18943
| 0
| 0
| 0
| 53.842017
| 19.497017
| 0
| 10.357989
| 29.160952
| 0
| 0
| 0
| 133.74
| 10.023291
| 13.212334
| 0
| 10.802663
| 45.080492
| 0
| 24.265468
| 0
| 0
| 5.316789
| 20.346367
| 32.567281
| 0
| 11.756587
| 7.631776
| 5.604987
| -0.315786
| 5.373261
| 0
| 2.549269
| -3.750707
| 0.461538
| 22
| 5
| 8
| 0
| 0
| 0
| 1
| 0
| 1
| 6
| 3
| 9
| 10
| 0
| 0
| 0
| 1
| -0.9443
| 80.8408
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
|
C1=CC(=CC=C1C(=O)NCCOCCOCCN)S(=O)(=O)N
|
2,143
| 12.079885
| 12.079885
| 0.18563
| -0.581736
| 0.596936
| 232.283
| 216.155
| 232.121178
| 90
| 0
| 0.236704
| -0.398729
| 0.398729
| 0.236704
| 1.294118
| 1.941176
| 2.470588
| 16.171538
| 9.716872
| 2.419541
| -2.344689
| 2.354165
| -2.507116
| 6.029645
| -0.137642
| 2.314044
| 2.400548
| 452.992196
| 12.466255
| 9.824568
| 9.824568
| 8.081353
| 5.786058
| 5.786058
| 4.434969
| 4.434969
| 3.533257
| 3.533257
| 2.368261
| 2.368261
| -1.84
| 7,340.147454
| 11.639732
| 4.201276
| 1.904151
| 100.192964
| 5.733667
| 0
| 0
| 11.814359
| 0
| 0
| 14.905863
| 0
| 0
| 0
| 19.056471
| 30.537829
| 12.108208
| 5.41499
| 9.589074
| 17.501746
| 0
| 5.316789
| 0
| 31.601193
| 5.733667
| 29.82892
| 0
| 0
| 11.050456
| 5.687386
| 0
| 0
| 11.814359
| 15.004065
| 0
| 31.749654
| 24.265468
| 0
| 0
| 0
| 72.19
| 5.41499
| 9.589074
| 0
| 11.814359
| 24.949851
| 5.563451
| 0
| 12.132734
| 19.056471
| 5.316789
| 5.733667
| 0
| 0
| 23.290555
| 2.425097
| 6.664343
| -0.379128
| 7.314802
| 1.636977
| 1.964021
| 0
| 0.384615
| 17
| 3
| 4
| 0
| 1
| 1
| 1
| 0
| 1
| 3
| 2
| 4
| 2
| 0
| 1
| 1
| 2
| 1.3532
| 65.2071
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC1(CCC(=O)NC1=O)C2=CC=C(C=C2)N
|
2,144
| 4.694444
| 4.694444
| 0.092593
| -0.092593
| 0.13601
| 74.087
| 68.039
| 74.059246
| 30
| 0
| 0.207646
| -0.368632
| 0.368632
| 0.207646
| 1.4
| 1.6
| 1.6
| 15.191037
| 11.121599
| 1.61777
| -1.763882
| 1.306736
| -2.234603
| 5.74654
| 1.212058
| 1.378783
| 3.143197
| 41.60964
| 4.284457
| 2.679264
| 2.679264
| 2.270056
| 1.059156
| 1.059156
| 0.553965
| 0.553965
| 0.149071
| 0.149071
| 0
| 0
| -0.93
| 9.651484
| 4.07
| 1.395733
| 3.07
| 29.624382
| 17.310005
| 0
| 0
| 5.959555
| 0
| 0
| 0
| 0
| 0
| 5.101408
| 0
| 0
| 0
| 0
| 0
| 5.959555
| 0
| 0
| 22.411413
| 0
| 0
| 0
| 0
| 0
| 17.310005
| 0
| 0
| 0
| 5.959555
| 0
| 0
| 0
| 5.101408
| 0
| 0
| 0
| 90.42
| 0
| 0
| 0
| 5.959555
| 0
| 0
| 0
| 0
| 0
| 10.944078
| 11.467335
| 0
| 0
| 0
| 2.861111
| 9.388889
| 4.416667
| 0
| 0
| 0
| 0
| 0
| 5
| 6
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 3
| 4
| 0
| 0
| 0
| 0
| 0
| -1.8665
| 19.9972
| 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
| 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
|
C(=NN)(N)N
|
2,145
| 6.575972
| 6.575972
| 0.022662
| 0.022662
| 0.663461
| 187.286
| 170.15
| 187.1361
| 74
| 0
| 0.044365
| -0.321152
| 0.321152
| 0.044365
| 1.214286
| 2.071429
| 3
| 14.793155
| 9.734998
| 2.438618
| -2.363388
| 2.472343
| -2.428661
| 5.397501
| 0.21151
| 2.513905
| 2.100855
| 358.008125
| 9.596012
| 8.499636
| 8.499636
| 6.805478
| 5.678304
| 5.678304
| 4.844343
| 4.844343
| 4.106672
| 4.106672
| 3.326549
| 3.326549
| -0.82
| 3,167.519853
| 8.485285
| 2.833375
| 0.99173
| 85.314226
| 5.733667
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 37.107112
| 36.307274
| 5.538925
| 0
| 0
| 0
| 0
| 0
| 11.651574
| 37.643033
| 0
| 35.392371
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 0
| 11.959747
| 5.917906
| 36.810189
| 24.265468
| 0
| 0
| 0
| 26.02
| 0
| 0
| 0
| 5.538925
| 5.917906
| 0
| 43.231011
| 0
| 0
| 24.265468
| 5.733667
| 0
| 0
| 0
| 0
| 9.535301
| 0.716343
| 8.756816
| 6.408207
| 0
| 0
| 0.538462
| 14
| 2
| 1
| 2
| 0
| 2
| 1
| 0
| 1
| 1
| 1
| 1
| 0
| 1
| 0
| 1
| 3
| 2.5869
| 57.9694
| 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
| 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
|
C1CCC2(C(C1)CC3=CC=CC=C32)N
|
2,146
| 11.24516
| 11.24516
| 0.385705
| -1.07519
| 0.594058
| 194.19
| 184.11
| 194.069142
| 74
| 0
| 0.322481
| -0.47993
| 0.47993
| 0.322481
| 1.285714
| 1.857143
| 2.357143
| 16.36669
| 10.17152
| 2.05238
| -2.014614
| 2.041468
| -2.28616
| 5.95484
| -0.135327
| 2.150675
| 2.608284
| 345.579629
| 10.552042
| 7.357568
| 7.357568
| 6.592224
| 3.949004
| 3.949004
| 2.698425
| 2.698425
| 1.573044
| 1.573044
| 0.892448
| 0.892448
| -2.04
| 1,264.596671
| 10.043612
| 4.268384
| 2.779865
| 80.53326
| 16.156983
| 6.544756
| 0
| 0
| 5.90718
| 5.969305
| 9.589074
| 0
| 0
| 0
| 0
| 24.265468
| 11.250838
| 0
| 14.695602
| 17.563871
| 0
| 5.316789
| 0
| 0
| 12.278424
| 29.82892
| 0
| 0
| 11.050456
| 5.687386
| 0
| 0
| 23.527769
| 4.794537
| 0
| 10.357989
| 24.265468
| 0
| 0
| 0
| 92.42
| 11.876485
| 9.589074
| 0
| 6.544756
| 11.250838
| 0
| 12.132734
| 12.132734
| 0
| 5.316789
| 10.840195
| 0
| 0
| 21.399622
| 10.557216
| 6.367844
| -1.498894
| 6.226583
| 0
| -0.385705
| 0
| 0.111111
| 14
| 4
| 5
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 3
| 5
| 3
| 0
| 0
| 0
| 1
| 0.0832
| 50.8234
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CC=C1C(=O)NCC(=O)O)N
|
2,147
| 9.753056
| 9.753056
| 0.00625
| -1.025046
| 0.434539
| 119.12
| 110.048
| 119.058243
| 48
| 0
| 0.305523
| -0.481159
| 0.481159
| 0.305523
| 1.75
| 2.25
| 2.375
| 16.368476
| 10.252448
| 2.044703
| -1.997594
| 1.853792
| -2.220987
| 5.667834
| -0.138526
| 1.647869
| 3.236427
| 83.352608
| 6.568914
| 4.37159
| 4.37159
| 3.663902
| 2.264228
| 2.264228
| 1.487388
| 1.487388
| 0.682321
| 0.682321
| 0.284901
| 0.284901
| -0.61
| 42.844591
| 7.39
| 3.3993
| 3.575529
| 46.923958
| 15.946722
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 6.544756
| 12.524788
| 15.007592
| 5.969305
| 0
| 0
| 5.733667
| 12.524788
| 6.544756
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 28.831083
| 4.794537
| 0
| 6.420822
| 0
| 0
| 0
| 0
| 83.55
| 12.073272
| 4.794537
| 0
| 12.965578
| 0
| 0
| 0
| 0
| 0
| 0
| 15.946722
| 0
| 0
| 9.753056
| 16.521944
| 4.906991
| -1.025046
| 0
| -1.163194
| 0.00625
| 0
| 0.75
| 8
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 4
| 3
| 0
| 0
| 0
| 0
| -1.2193
| 27.314
| 1
| 1
| 1
| 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
| 0
| 0
|
C(C(CN)O)C(=O)O
|
2,148
| 11.877121
| 11.877121
| 0.050501
| -3.77656
| 0.306025
| 388.446
| 364.254
| 388.141655
| 146
| 0
| 0.25086
| -0.377231
| 0.377231
| 0.25086
| 0.923077
| 1.461538
| 1.961538
| 32.233117
| 10.189226
| 2.093994
| -2.078985
| 2.079694
| -2.32552
| 7.887602
| -0.119504
| 2.617061
| 2.08915
| 677.881954
| 19.416003
| 14.271587
| 15.088084
| 12.341554
| 7.876384
| 9.422704
| 5.10411
| 6.665533
| 3.102967
| 4.032198
| 1.791545
| 2.306985
| -2.05
| 386,916.769537
| 21.991754
| 11.543312
| 8.873434
| 151.806298
| 25.840971
| 0
| 0
| 15.930471
| 5.90718
| 0
| 9.589074
| 13.556771
| 0
| 0
| 0
| 24.265468
| 18.652964
| 37.867768
| 27.480597
| 21.837651
| 0
| 10.633577
| 10.872641
| 4.895483
| 46.061797
| 29.82892
| 0
| 0
| 21.506218
| 0
| 0
| 0
| 66.293954
| 24.291554
| 0
| 10.357989
| 29.160952
| 0
| 0
| 0
| 162.84
| 10.023291
| 18.006871
| 0
| 23.254599
| 45.080492
| 0
| 24.265468
| 0
| 0
| 10.633577
| 20.346367
| 32.807006
| 0
| 22.675373
| 10.197135
| 5.450818
| -0.582085
| 5.30806
| 0
| 2.003586
| -3.77656
| 0.466667
| 26
| 6
| 10
| 0
| 0
| 0
| 1
| 0
| 1
| 7
| 4
| 11
| 12
| 0
| 0
| 0
| 1
| -1.8281
| 93.8505
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 7
| 0
|
C1=CC(=CC=C1C(=O)NCCOCCOCCNC(=O)CN)S(=O)(=O)N
|
2,149
| 11.827967
| 11.827967
| 0.165556
| -0.165556
| 0.753247
| 203.245
| 190.141
| 203.105862
| 78
| 0
| 0.294315
| -0.392731
| 0.392731
| 0.294315
| 1.2
| 1.8
| 2.266667
| 16.143879
| 10.306676
| 2.115721
| -2.066889
| 2.09721
| -2.199508
| 5.440427
| 0.629745
| 2.449744
| 2.749966
| 536.950944
| 10.999636
| 8.766777
| 8.766777
| 7.125898
| 4.721517
| 4.721517
| 3.475197
| 3.475197
| 2.59874
| 2.59874
| 1.58906
| 1.58906
| -1.97
| 3,263.058425
| 9.579886
| 3.309315
| 1.342013
| 87.536999
| 5.733667
| 5.687386
| 0
| 0
| 5.559267
| 0
| 9.47634
| 4.681803
| 0
| 0
| 18.199101
| 19.056471
| 7.047672
| 11.381314
| 0
| 5.687386
| 0
| 9.363606
| 7.047672
| 6.923737
| 5.733667
| 46.379567
| 0
| 5.687386
| 11.292934
| 5.687386
| 0
| 0
| 9.363606
| 7.047672
| 6.923737
| 5.693928
| 35.126373
| 0
| 5.687386
| 0
| 52.95
| 0
| 4.794537
| 0
| 5.559267
| 5.687386
| 11.381314
| 0
| 9.363606
| 44.303245
| 0
| 5.733667
| 3.31713
| 0
| 11.827967
| 0
| 7.433166
| 0
| 9.43933
| 0
| 1.829537
| 1.819537
| 0.181818
| 15
| 2
| 4
| 0
| 0
| 0
| 1
| 1
| 2
| 4
| 1
| 4
| 1
| 0
| 0
| 0
| 2
| 1.06662
| 60.1594
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
|
2,150
| 11.77898
| 11.77898
| 0.051697
| -5.047092
| 0.228448
| 442.218
| 426.09
| 442.040314
| 156
| 0
| 0.479972
| -0.387419
| 0.479972
| 0.387419
| 1.321429
| 2
| 2.642857
| 31.266642
| 10.128441
| 2.454352
| -2.176891
| 2.556188
| -2.332907
| 7.620857
| -0.050137
| 3.06068
| 1.790051
| 1,033.362664
| 20.853007
| 13.722971
| 15.511825
| 12.877629
| 7.417619
| 10.559758
| 5.732627
| 8.709382
| 3.698269
| 5.93499
| 2.581645
| 4.288231
| -1.71
| 1,122,914.608335
| 21.009821
| 7.274434
| 4.309961
| 154.437658
| 35.454387
| 23.959076
| 11.744602
| 5.948339
| 0
| 21.128452
| 13.885384
| 19.618249
| 9.29461
| 0
| 0
| 0
| 0
| 12.934202
| 42.701216
| 32.681403
| 0
| 19.519035
| 5.504174
| 24.5398
| 12.340549
| 16.681124
| 0
| 0
| 16.797108
| 5.948339
| 0
| 15.569186
| 64.437694
| 22.701338
| 0
| 6.227901
| 11.121857
| 0
| 11.163878
| 0
| 258.36
| 52.275135
| 29.0311
| 0
| 17.112217
| 0
| 6.32732
| 4.5671
| 0
| 0
| 29.290488
| 15.363942
| 37.285028
| 0
| 39.768869
| 20.326921
| 9.318407
| -0.221524
| 0
| -4.69019
| -0.81017
| -9.86623
| 0.5
| 28
| 9
| 16
| 0
| 1
| 1
| 0
| 2
| 2
| 12
| 7
| 18
| 6
| 0
| 1
| 1
| 3
| -2.4863
| 89.3597
| 0
| 2
| 2
| 1
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(N)O)O)O)NC(=NC2=O)N
|
2,151
| 11.440787
| 11.440787
| 0.351296
| -0.370741
| 0.562472
| 180.167
| 172.103
| 180.064725
| 68
| 0
| 0.331703
| -0.338721
| 0.338721
| 0.331703
| 1.307692
| 2
| 2.692308
| 16.161184
| 10.505096
| 2.083514
| -2.003356
| 1.96801
| -2.364666
| 5.680269
| 0.708528
| 2.594316
| 3.211854
| 574.170559
| 9.585422
| 7.235488
| 7.235488
| 6.125898
| 3.717583
| 3.717583
| 2.806904
| 2.806904
| 2.029396
| 2.029396
| 1.268923
| 1.268923
| -1.85
| 1,349.044351
| 7.78134
| 2.317238
| 0.850794
| 72.454043
| 4.983979
| 5.516701
| 5.647177
| 0
| 5.559267
| 5.689743
| 13.928736
| 9.778516
| 0
| 0
| 0
| 0
| 14.095344
| 6.32732
| 0
| 11.163878
| 0
| 19.102156
| 14.095344
| 0
| 0
| 27.165405
| 0
| 0
| 11.24901
| 0
| 0
| 0
| 19.102156
| 14.095344
| 0
| 0
| 15.916394
| 0
| 11.163878
| 0
| 72.68
| 0
| 9.589074
| 0
| 11.24901
| 11.163878
| 4.5671
| 17.942092
| 7.047672
| 0
| 9.967957
| 0
| 2.368796
| 0
| 29.381759
| 0
| 0.011944
| 0
| 0
| 1.394352
| 0
| 3.009815
| 0.285714
| 13
| 1
| 6
| 0
| 0
| 0
| 0
| 2
| 2
| 5
| 1
| 6
| 0
| 0
| 0
| 0
| 2
| -1.0397
| 46.5757
| 0
| 0
| 0
| 0
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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)NC=N2
|
2,152
| 12.282058
| 12.282058
| 0.010058
| -1.302681
| 0.263419
| 440.42
| 420.26
| 440.155666
| 166
| 0
| 0.325721
| -0.481229
| 0.481229
| 0.325721
| 1.03125
| 1.75
| 2.40625
| 16.371403
| 10.106597
| 2.211647
| -2.13631
| 2.157978
| -2.406199
| 5.965122
| -0.140088
| 2.747642
| 1.615713
| 1,168.341833
| 23.250348
| 16.648149
| 16.648149
| 15.223254
| 9.366684
| 9.366684
| 6.728202
| 6.728202
| 4.372162
| 4.372162
| 2.766797
| 2.766797
| -4.55
| 10,533,591.215823
| 22.142319
| 9.507052
| 5.530374
| 180.455888
| 32.313967
| 6.041841
| 16.981741
| 5.948339
| 5.90718
| 11.938611
| 9.589074
| 14.762494
| 9.967957
| 0
| 0
| 30.68629
| 17.671659
| 18.435528
| 24.596666
| 46.463257
| 0
| 25.252703
| 0
| 25.42824
| 16.784124
| 41.719691
| 0
| 0
| 22.100912
| 17.453588
| 0
| 0
| 54.0366
| 16.133831
| 0
| 28.89356
| 30.462312
| 0
| 11.163878
| 0
| 219.33
| 23.887631
| 14.383612
| 0
| 35.818474
| 23.442771
| 0
| 18.329578
| 12.132734
| 0
| 30.569491
| 21.68039
| 0
| 0
| 50.495234
| 23.280425
| 13.436838
| -2.930502
| 4.987166
| 0.930664
| 0.300175
| 0
| 0.210526
| 32
| 8
| 13
| 0
| 0
| 0
| 1
| 2
| 3
| 10
| 6
| 13
| 9
| 0
| 0
| 0
| 3
| 0.2441
| 113.4813
| 2
| 0
| 0
| 2
| 0
| 4
| 0
| 0
| 2
| 2
| 3
| 1
| 0
| 0
| 0
| 4
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=NC(=N3)N)N
|
2,153
| 5.185185
| 5.185185
| 0.634259
| 0.634259
| 0.521525
| 100.146
| 96.114
| 100.009519
| 32
| 0
| 0.179423
| -0.375119
| 0.375119
| 0.179423
| 1.833333
| 2.666667
| 2.833333
| 32.133489
| 11.009392
| 1.762668
| -1.670735
| 2.018601
| -1.768827
| 7.129142
| 1.427547
| 1.863826
| 3.049648
| 112.353618
| 4.405777
| 3.087513
| 3.904009
| 2.893847
| 1.543641
| 2.423293
| 0.870342
| 1.796486
| 0.451421
| 1.056121
| 0.234462
| 0.61732
| -0.57
| 33.548875
| 3.614162
| 1.260579
| 0.489874
| 39.631305
| 5.733667
| 0
| 5.131558
| 0
| 0
| 0
| 0
| 4.983979
| 0
| 11.336786
| 0
| 0
| 11.576906
| 0
| 0
| 16.468344
| 0
| 4.983979
| 0
| 0
| 5.733667
| 11.576906
| 0
| 0
| 5.733667
| 5.131558
| 0
| 11.336786
| 4.983979
| 0
| 0
| 0
| 11.576906
| 0
| 0
| 0
| 38.91
| 0
| 0
| 0
| 0
| 5.131558
| 0
| 11.336786
| 6.196844
| 5.380063
| 4.983979
| 5.733667
| 0
| 1.444444
| 3.712963
| 2.476852
| 5.185185
| 0
| 0
| 1.680556
| 0
| 0
| 0
| 6
| 2
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 1
| 3
| 0
| 0
| 0
| 0
| 1
| 0.7253
| 26.5264
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C1=CSC(=N1)N
|
2,154
| 13.591365
| 13.591365
| 0.019464
| 0.019464
| 0.220759
| 646.327
| 616.087
| 646.030966
| 166
| 0
| 0.19675
| -0.485491
| 0.485491
| 0.19675
| 1.064516
| 1.741935
| 2.387097
| 126.913723
| 9.980848
| 2.230738
| -2.167929
| 2.32971
| -3.115044
| 14.113721
| -0.895941
| 3.140422
| 1.888865
| 1,017.418295
| 22.380104
| 18.394523
| 22.709519
| 14.993932
| 11.000721
| 13.158219
| 7.65366
| 9.978042
| 5.615334
| 7.217923
| 3.73264
| 5.812161
| -1.13
| 10,080,001.273738
| 24.511205
| 11.651597
| 5.815186
| 211.537432
| 14.053924
| 30.244418
| 5.783245
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 31.54366
| 83.649138
| 17.370497
| 25.793329
| 18.848461
| 61.934231
| 0
| 0
| 0
| 40.033676
| 26.241151
| 60.425717
| 0
| 5.749512
| 9.636773
| 0
| 5.749512
| 45.181741
| 32.024396
| 6.420822
| 7.140365
| 55.294542
| 40.815353
| 0
| 10.969244
| 0
| 43.88
| 0
| 4.794537
| 0
| 5.783245
| 17.733785
| 68.516102
| 4.89991
| 0
| 36.398202
| 65.952953
| 9.154014
| 14.10831
| 4.551263
| 15.108271
| 0.894578
| 2.16155
| 1.679792
| 11.697036
| 2.826896
| 10.37897
| 0
| 0.4
| 31
| 1
| 4
| 0
| 0
| 0
| 2
| 1
| 3
| 3
| 1
| 6
| 11
| 0
| 0
| 0
| 3
| 5.5191
| 142.5412
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCC[NH+](CC)CC)I
|
2,155
| 13.588032
| 13.588032
| 0.015348
| 0.015348
| 0.167647
| 645.319
| 616.087
| 645.02369
| 166
| 0
| 0.19675
| -0.490031
| 0.490031
| 0.19675
| 1.064516
| 1.741935
| 2.387097
| 126.913723
| 9.980848
| 2.230023
| -2.18779
| 2.330554
| -2.2768
| 14.113721
| 0.10332
| 3.140422
| 1.888865
| 1,017.418295
| 22.380104
| 18.341736
| 22.656733
| 14.993932
| 10.888744
| 13.046242
| 7.473436
| 9.797818
| 5.461661
| 7.064249
| 3.648295
| 5.727817
| -1.13
| 10,080,001.273738
| 24.511205
| 11.651597
| 5.815186
| 211.537432
| 14.053924
| 23.699661
| 5.783245
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 45.391134
| 82.891177
| 23.915254
| 12.703816
| 13.948551
| 61.934231
| 0
| 4.89991
| 0
| 40.033676
| 26.241151
| 60.425717
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 45.181741
| 36.924306
| 6.420822
| 7.140365
| 55.294542
| 40.815353
| 0
| 10.969244
| 0
| 42.68
| 0
| 4.794537
| 0
| 5.783245
| 17.733785
| 68.516102
| 0
| 0
| 36.398202
| 70.852863
| 9.154014
| 14.066644
| 4.537658
| 15.920838
| 0.891823
| 2.150694
| 1.659589
| 11.675471
| 2.820908
| 10.016377
| 0
| 0.4
| 31
| 0
| 4
| 0
| 0
| 0
| 2
| 1
| 3
| 4
| 0
| 6
| 11
| 0
| 0
| 0
| 3
| 6.9362
| 143.4175
| 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
| 1
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN(CC)CC)I
|
2,156
| 9.883795
| 9.883795
| 0.383744
| -1.009481
| 0.616812
| 305.371
| 278.155
| 305.183838
| 124
| 0
| 0.189885
| -0.393579
| 0.393579
| 0.189885
| 1.285714
| 2
| 2.619048
| 16.843798
| 10.061946
| 2.563914
| -2.276399
| 2.391169
| -2.438724
| 4.963421
| -0.230934
| 2.85738
| 1.94309
| 337.425922
| 15.620956
| 13.189812
| 13.189812
| 9.837336
| 7.402098
| 7.402098
| 6.311394
| 6.311394
| 3.65323
| 3.65323
| 2.70765
| 2.70765
| -0.28
| 45,732.373373
| 17.079845
| 6.868347
| 4.130129
| 125.274318
| 34.060416
| 24.415866
| 12.077138
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 40.908396
| 6.606882
| 6.606882
| 29.160507
| 0
| 0
| 4.89991
| 0
| 56.761299
| 33.853864
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 85.459832
| 18.947452
| 0
| 20.268296
| 0
| 0
| 0
| 0
| 80.62
| 30.389037
| 5.106527
| 0
| 12.710848
| 6.606882
| 12.965578
| 0
| 0
| 27.942818
| 4.89991
| 24.053979
| 23.000177
| 0
| 2.079024
| 19.033196
| 0
| -0.726472
| 0
| -2.171767
| 4.695621
| 4.006887
| 1
| 21
| 2
| 7
| 0
| 2
| 2
| 0
| 0
| 0
| 7
| 2
| 7
| 7
| 0
| 2
| 2
| 2
| -0.4471
| 74.7016
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 1
| 0
|
CC1(OC2C(C(OC2O1)C(CO)O)OCCCN(C)C)C
|
2,157
| 12.609649
| 12.609649
| 0.030555
| -3.521975
| 0.702317
| 369.487
| 342.271
| 369.172227
| 140
| 0
| 0.254647
| -0.495842
| 0.495842
| 0.254647
| 1.4
| 2.12
| 2.72
| 32.227873
| 10.126662
| 2.252824
| -2.228088
| 2.290642
| -2.396906
| 7.911293
| 0.093789
| 3.060799
| 2.241239
| 733.653662
| 18.61252
| 15.040497
| 15.856993
| 11.834066
| 8.560923
| 10.213188
| 6.128408
| 8.37508
| 4.695141
| 6.478895
| 3.195197
| 4.221653
| -1.8
| 372,275.741713
| 19.523748
| 8.05266
| 4.243965
| 148.989987
| 15.787319
| 5.749512
| 9.837253
| 0
| 5.90718
| 0
| 9.694447
| 8.417797
| 0
| 0
| 13.847474
| 31.997523
| 18.652964
| 29.008972
| 17.949197
| 21.431819
| 0
| 10.216698
| 0
| 37.626442
| 38.230588
| 17.696186
| 0
| 5.749512
| 15.787319
| 5.687386
| 5.749512
| 0
| 57.763648
| 9.837253
| 0
| 37.047106
| 17.028218
| 0
| 0
| 0
| 101.73
| 9.837253
| 13.212334
| 0
| 33.555866
| 12.586597
| 25.931156
| 26.166269
| 0
| 0
| 17.140436
| 10.47053
| 29.588389
| 0
| 14.905944
| 2.899815
| 6.11113
| -0.172068
| 3.020843
| 2.167577
| 6.15775
| -2.096047
| 0.588235
| 25
| 3
| 7
| 0
| 1
| 1
| 1
| 0
| 1
| 6
| 2
| 8
| 7
| 0
| 1
| 1
| 2
| 1.2851
| 97.7354
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 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
|
CCN1CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC
|
2,158
| 2.41963
| 2.41963
| 1.088296
| 1.088296
| 0.813678
| 277.411
| 254.227
| 277.18305
| 108
| 0
| 0.001014
| -0.309092
| 0.309092
| 0.001014
| 0.857143
| 1.380952
| 1.904762
| 15.044066
| 9.930624
| 2.16318
| -2.129335
| 2.33058
| -2.116618
| 5.834087
| 0.417087
| 2.650349
| 2.06595
| 602.89292
| 14.65649
| 12.971793
| 12.971793
| 10.25402
| 7.769386
| 7.769386
| 6.024044
| 6.024044
| 4.203521
| 4.203521
| 3.103552
| 3.103552
| -1.86
| 89,136.522508
| 14.0931
| 6.275955
| 3.084627
| 127.472434
| 4.89991
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 54.606957
| 61.184719
| 6.544756
| 0
| 0
| 5.573105
| 0
| 4.89991
| 0
| 19.262465
| 20.6401
| 76.860763
| 0
| 0
| 0
| 0
| 0
| 0
| 25.54001
| 12.841643
| 0
| 28.674628
| 54.606957
| 0
| 5.573105
| 0
| 3.24
| 0
| 0
| 0
| 0
| 0
| 25.807221
| 27.82691
| 0
| 0
| 73.60221
| 0
| 0
| 0
| 2.241638
| 0
| 7.206082
| 0
| 17.747498
| 5.782146
| 1.091105
| 4.264865
| 0.3
| 21
| 0
| 1
| 1
| 0
| 1
| 2
| 0
| 2
| 1
| 0
| 1
| 3
| 0
| 0
| 0
| 3
| 4.1686
| 90.542
| 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
| 2
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31
|
2,159
| 12.615159
| 12.615159
| 0.039164
| -1.233955
| 0.704422
| 298.298
| 284.186
| 298.095357
| 112
| 0
| 0.338985
| -0.47754
| 0.47754
| 0.338985
| 1.272727
| 2
| 2.636364
| 16.366479
| 10.007006
| 2.160188
| -2.074593
| 2.235782
| -2.094532
| 5.979955
| 0.069764
| 2.457249
| 2.425992
| 973.189613
| 16.016143
| 12.083274
| 12.083274
| 10.379918
| 6.784752
| 6.784752
| 5.42052
| 5.42052
| 3.613611
| 3.613611
| 2.344031
| 2.344031
| -2.89
| 88,207.880924
| 14.064397
| 4.836154
| 2.088579
| 124.736134
| 15.257346
| 16.964334
| 0
| 11.142287
| 0
| 5.969305
| 4.794537
| 4.794537
| 4.983979
| 0
| 19.913841
| 29.680459
| 0
| 10.772448
| 14.318216
| 33.856133
| 0
| 4.983979
| 0
| 19.76538
| 5.733667
| 45.615699
| 0
| 0
| 11.162458
| 5.817863
| 0
| 0
| 16.059811
| 0
| 0
| 35.686821
| 33.477156
| 0
| 22.068965
| 0
| 106.42
| 5.969305
| 9.589074
| 0
| 33.827732
| 10.969244
| 5.563451
| 6.066367
| 12.132734
| 19.913841
| 4.983979
| 15.257346
| 5.593266
| 0
| 27.641902
| 9.608916
| 6.511111
| -1.150695
| 6.583953
| 0
| 4.044881
| 0
| 0.1875
| 22
| 3
| 6
| 0
| 0
| 0
| 1
| 2
| 3
| 5
| 2
| 6
| 2
| 0
| 0
| 0
| 3
| 2.745
| 83.2457
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)C1=CC2=C(C=C1)OC3=NC(=C(C=C3C2=O)C(=O)O)N
|
2,160
| 12.881264
| 12.881264
| 0.109219
| -0.75192
| 0.502326
| 408.882
| 383.682
| 408.1452
| 152
| 0
| 0.336345
| -0.46558
| 0.46558
| 0.336345
| 1.214286
| 1.928571
| 2.535714
| 35.495692
| 9.799283
| 2.391178
| -2.313149
| 2.413419
| -2.346367
| 6.312473
| -0.138689
| 2.673674
| 2.673625
| 803.540714
| 20.681434
| 16.211735
| 16.967664
| 13.455126
| 8.942037
| 9.320001
| 6.063742
| 6.470942
| 4.270333
| 4.614539
| 3.118486
| 3.363328
| -2.35
| 1,412,967.224044
| 21.944556
| 10.264345
| 4.729428
| 169.012254
| 25.261045
| 0
| 0
| 0
| 0
| 11.938611
| 0
| 9.589074
| 0
| 0
| 29.800041
| 25.477293
| 17.264429
| 49.691598
| 23.799663
| 23.53955
| 0
| 5.316789
| 5.733667
| 19.76538
| 33.4752
| 57.391841
| 0
| 0
| 11.050456
| 0
| 0
| 11.60094
| 45.41381
| 23.799663
| 0
| 25.328832
| 46.805756
| 5.022633
| 0
| 0
| 99.88
| 17.856517
| 9.589074
| 0
| 18.786868
| 40.704906
| 0
| 7.109798
| 38.112943
| 0
| 5.316789
| 31.545196
| 15.783557
| 6.422443
| 25.460964
| 3.521579
| 7.700858
| -1.864127
| 7.045455
| 0
| 4.415479
| 1.29157
| 0.4
| 28
| 3
| 7
| 0
| 1
| 1
| 1
| 0
| 1
| 7
| 2
| 8
| 8
| 0
| 0
| 0
| 2
| 2.2663
| 105.5771
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 2
| 3
| 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
| 1
| 0
|
CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN
|
2,161
| 11.767878
| 11.767878
| 0.376157
| -1.126806
| 0.76883
| 225.268
| 208.132
| 225.124466
| 90
| 0
| 0.346186
| -0.860816
| 0.860816
| 0.346186
| 1.4375
| 2.0625
| 2.5
| 16.27606
| 9.768836
| 2.403443
| -2.379867
| 2.317758
| -2.557889
| 6.152757
| -0.231272
| 2.165635
| 2.960479
| 336.121377
| 12.344935
| 9.870629
| 9.870629
| 7.419557
| 5.536748
| 5.536748
| 4.544415
| 4.544415
| 3.019602
| 3.019602
| 1.785166
| 1.785166
| -1.39
| 2,611.755342
| 12.678446
| 4.634243
| 2.229701
| 94.945304
| 5.106527
| 0
| 0
| 5.90718
| 0
| 6.031115
| 10.111326
| 9.786942
| 0
| 0
| 20.771212
| 31.078116
| 0
| 5.41499
| 14.695602
| 17.83604
| 0
| 5.316789
| 16.325301
| 40.033676
| 0
| 0
| 0
| 0
| 10.423316
| 4.794537
| 0
| 0
| 17.83604
| 4.794537
| 11.332897
| 40.033676
| 4.992405
| 0
| 0
| 0
| 81.59
| 23.25103
| 14.695602
| 0
| 0
| 18.759549
| 6.420822
| 0
| 6.923737
| 13.847474
| 10.309193
| 0
| 0
| 0
| 25.999886
| 13.842221
| -1.126806
| -0.688238
| -0.843869
| 1.58382
| 5.816318
| 0
| 0.727273
| 16
| 1
| 5
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 1
| 5
| 4
| 0
| 0
| 0
| 1
| 0.8276
| 57.7697
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CCC1(C(=O)NC(=O)N=C1[O-])CCC(C)C
|
2,162
| 11.787878
| 11.787878
| 0.407407
| -1.07125
| 0.706784
| 226.276
| 208.132
| 226.131742
| 90
| 0
| 0.327632
| -0.276823
| 0.327632
| 0.276823
| 1.125
| 1.625
| 2
| 16.197541
| 9.761311
| 2.477714
| -2.329304
| 2.316494
| -2.61755
| 6.186184
| -0.144922
| 2.165635
| 2.871702
| 303.191365
| 12.344935
| 9.923415
| 9.923415
| 7.419557
| 5.589535
| 5.589535
| 4.605555
| 4.605555
| 3.075433
| 3.075433
| 1.839898
| 1.839898
| -1.39
| 2,611.755342
| 12.678446
| 4.634243
| 2.229701
| 94.967132
| 0
| 5.41499
| 0
| 11.814359
| 0
| 6.031115
| 20.222652
| 4.794537
| 0
| 0
| 20.771212
| 25.180371
| 0
| 0
| 14.383612
| 17.845474
| 0
| 10.633577
| 11.332897
| 40.033676
| 0
| 0
| 0
| 0
| 10.633577
| 4.794537
| 0
| 0
| 17.845474
| 9.589074
| 11.332897
| 40.033676
| 0
| 0
| 0
| 0
| 75.27
| 23.260464
| 14.383612
| 0
| 0
| 18.759549
| 6.420822
| 0
| 6.923737
| 13.847474
| 10.633577
| 0
| 0
| 0
| 34.537596
| 4.330909
| -1.07125
| -0.518099
| -0.718869
| 1.66632
| 5.856727
| 0
| 0.727273
| 16
| 2
| 5
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 2
| 5
| 4
| 0
| 1
| 1
| 1
| 1.185
| 58.4774
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
|
CCC1(C(=O)NC(=O)NC1=O)CCC(C)C
|
2,163
| 10.164167
| 10.164167
| 0.32298
| 0.32298
| 0.598026
| 355.869
| 333.693
| 355.14514
| 130
| 0
| 0.119724
| -0.507621
| 0.507621
| 0.119724
| 1.08
| 1.88
| 2.64
| 35.495692
| 10.116031
| 2.086139
| -2.192692
| 2.292457
| -2.216912
| 6.309009
| 0.290661
| 2.616766
| 1.907886
| 877.944307
| 17.81119
| 14.459728
| 15.215657
| 12.100887
| 8.458921
| 8.836886
| 5.949865
| 6.386301
| 4.351653
| 4.58675
| 2.863773
| 3.030116
| -2.3
| 512,300.024255
| 17.520699
| 7.722208
| 4.032365
| 152.621716
| 10.423316
| 5.749512
| 0
| 0
| 0
| 0
| 9.883888
| 0
| 0
| 0
| 25.448414
| 55.554082
| 40.088682
| 5.516701
| 5.106527
| 33.878637
| 0
| 9.883888
| 0
| 20.392231
| 18.406301
| 59.247498
| 0
| 5.749512
| 5.316789
| 11.374773
| 5.749512
| 11.60094
| 28.079928
| 6.544756
| 0
| 19.410926
| 48.661413
| 5.022633
| 10.902925
| 0
| 48.39
| 0
| 5.106527
| 0
| 0
| 10.772145
| 47.475418
| 0
| 12.263211
| 36.398202
| 29.048151
| 11.60094
| 0
| 6.052453
| 6.632935
| 15.269312
| 3.651204
| 0.32298
| 13.22415
| 1.762123
| 6.86262
| 0
| 0.25
| 25
| 2
| 4
| 0
| 0
| 0
| 2
| 1
| 3
| 4
| 2
| 5
| 6
| 0
| 0
| 0
| 3
| 5.1792
| 104.7675
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCN(CC)CC1=C(C=CC(=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O
|
2,164
| 10.362501
| 10.362501
| 0.303987
| 0.303987
| 0.639285
| 355.869
| 333.693
| 355.14514
| 130
| 0
| 0.121645
| -0.507543
| 0.507543
| 0.121645
| 1.08
| 1.88
| 2.6
| 35.495692
| 10.120225
| 2.082725
| -2.18894
| 2.294765
| -2.216152
| 6.30901
| 0.290636
| 2.609044
| 1.853205
| 877.944307
| 17.81119
| 14.459728
| 15.215657
| 12.100887
| 8.458921
| 8.836886
| 5.949865
| 6.386301
| 4.357456
| 4.592553
| 2.849176
| 3.015519
| -2.3
| 508,293.984135
| 17.520699
| 7.722208
| 4.032365
| 152.621716
| 10.423316
| 5.749512
| 0
| 0
| 0
| 0
| 9.883888
| 0
| 0
| 0
| 31.514781
| 43.421348
| 46.155049
| 5.516701
| 5.106527
| 33.878637
| 0
| 9.883888
| 0
| 20.392231
| 18.406301
| 59.247498
| 0
| 5.749512
| 5.316789
| 11.374773
| 5.749512
| 11.60094
| 28.079928
| 6.544756
| 0
| 19.410926
| 48.661413
| 5.022633
| 10.902925
| 0
| 48.39
| 0
| 5.106527
| 0
| 0
| 10.772145
| 47.475418
| 0
| 12.263211
| 36.398202
| 29.048151
| 11.60094
| 0
| 6.037311
| 6.614235
| 15.368891
| 3.528982
| 0.303987
| 13.268656
| 1.74563
| 6.910086
| 0
| 0.25
| 25
| 2
| 4
| 0
| 0
| 0
| 2
| 1
| 3
| 4
| 2
| 5
| 6
| 0
| 0
| 0
| 3
| 5.1792
| 104.7675
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCN(CC)CC1=C(C=C(C=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O
|
2,165
| 13.842495
| 13.842495
| 0.046376
| -1.599352
| 0.096941
| 710.854
| 664.486
| 710.309783
| 270
| 0
| 0.407829
| -0.481162
| 0.481162
| 0.407829
| 0.84
| 1.44
| 2.08
| 32.166366
| 10.030174
| 2.329704
| -2.271726
| 2.200464
| -2.586823
| 7.981008
| -0.141026
| 3.476227
| 1.823172
| 1,646.059155
| 36.84636
| 28.616095
| 29.432591
| 23.721585
| 16.221297
| 17.615144
| 12.418262
| 13.40386
| 8.125902
| 8.769853
| 5.002418
| 5.473823
| -5.05
| 47,213,762,045.48933
| 39.389118
| 18.640417
| 12.126147
| 294.582468
| 41.828191
| 29.768414
| 0
| 23.628719
| 0
| 12.062545
| 23.972686
| 4.794537
| 11.761885
| 0
| 55.454674
| 55.89101
| 29.941412
| 6.420822
| 38.610613
| 58.356074
| 0
| 26.251133
| 5.733667
| 82.643734
| 12.008623
| 71.92105
| 0
| 0
| 27.000822
| 4.794537
| 0
| 11.761885
| 87.558807
| 41.551192
| 0
| 51.160579
| 60.794147
| 0
| 10.902925
| 0
| 221.81
| 71.8805
| 33.87375
| 0
| 19.262465
| 17.737127
| 16.466376
| 11.761885
| 56.631922
| 31.189205
| 26.251133
| 10.47053
| 5.540061
| 1.405913
| 80.77722
| 20.605825
| 6.993158
| -4.266333
| 11.046867
| 2.651449
| 5.329174
| 0
| 0.428571
| 50
| 8
| 14
| 0
| 0
| 0
| 2
| 1
| 3
| 8
| 7
| 15
| 19
| 0
| 0
| 0
| 3
| 2.404
| 190.1617
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 1
| 1
| 6
| 5
| 0
| 0
| 0
| 0
| 5
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC(C)(C)OC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC3=CC=CC=C3)C(=O)N
|
2,166
| 5.830173
| 5.830173
| 0.281968
| 0.281968
| 0.756251
| 317.517
| 282.237
| 317.271865
| 130
| 0
| 0.06777
| -0.372905
| 0.372905
| 0.06777
| 1.130435
| 1.695652
| 2.217391
| 16.501323
| 9.815308
| 2.231123
| -2.362597
| 2.267698
| -2.465186
| 5.278423
| -0.070847
| 2.461626
| 1.887042
| 469.119866
| 17.035169
| 15.932448
| 15.932448
| 10.796862
| 9.270713
| 9.270713
| 8.219516
| 8.219516
| 5.268563
| 5.268563
| 3.637292
| 3.637292
| -0.86
| 100,345.706075
| 18.478251
| 7.807624
| 5.32387
| 142.773083
| 4.736863
| 0
| 0
| 0
| 0
| 0
| 4.89991
| 0
| 0
| 0
| 51.960417
| 49.148917
| 19.634269
| 12.207933
| 4.736863
| 0
| 0
| 4.89991
| 5.917906
| 72.00699
| 19.634269
| 35.392371
| 0
| 0
| 0
| 0
| 0
| 0
| 36.742112
| 16.572675
| 5.917906
| 59.090148
| 24.265468
| 0
| 0
| 0
| 12.47
| 0
| 0
| 0
| 5.41499
| 18.125839
| 19.510334
| 24.092481
| 0
| 0
| 70.707801
| 4.736863
| 5.830173
| 0
| 2.567523
| 0
| 3.193766
| 0.678273
| 9.302071
| 3.061427
| 16.9501
| 0
| 0.714286
| 23
| 0
| 2
| 0
| 1
| 1
| 1
| 0
| 1
| 2
| 0
| 2
| 6
| 0
| 1
| 1
| 2
| 4.662
| 99.076
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 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)C1=CC=C(C=C1)CC(C)CN2CC(OC(C2)C)C
|
2,167
| 11.568518
| 11.568518
| 0.021811
| -3.819289
| 0.566537
| 380.466
| 356.274
| 380.140593
| 142
| 0
| 0.237821
| -0.49287
| 0.49287
| 0.237821
| 1.192308
| 1.884615
| 2.538462
| 32.233117
| 10.076567
| 2.151139
| -2.14771
| 2.250975
| -2.261301
| 7.888146
| 0.171151
| 2.605933
| 1.847132
| 839.225139
| 19.15649
| 14.805928
| 15.622424
| 12.324717
| 8.105945
| 9.652264
| 5.789186
| 7.319031
| 3.846666
| 4.899543
| 2.458308
| 3.275483
| -2.13
| 484,812.986001
| 20.185206
| 8.996215
| 5.433601
| 153.350003
| 19.897042
| 6.606882
| 11.499024
| 10.023291
| 0
| 0
| 0
| 13.556771
| 0
| 0
| 24.265468
| 36.249741
| 13.089513
| 18.109247
| 22.99805
| 10.023291
| 0
| 5.316789
| 5.138974
| 17.923187
| 26.806192
| 53.591472
| 0
| 11.499024
| 19.929488
| 0
| 11.499024
| 0
| 40.330517
| 10.023291
| 6.923737
| 17.230869
| 47.360053
| 0
| 0
| 0
| 110.88
| 16.127258
| 13.524324
| 0
| 11.44024
| 35.777565
| 0
| 6.066367
| 26.166269
| 24.265468
| 5.316789
| 14.6127
| 33.969111
| 0
| 0.021811
| 18.502281
| 1.027213
| 1.302214
| 12.057605
| -0.858925
| 2.803758
| -2.241735
| 0.333333
| 26
| 4
| 7
| 0
| 0
| 0
| 2
| 0
| 2
| 6
| 3
| 8
| 9
| 0
| 0
| 0
| 2
| 1.35302
| 98.8707
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
CC1=C(C=C(C=C1)C(CNCCOC2=CC=CC=C2OC)O)S(=O)(=O)N
|
2,168
| 6.204052
| 6.204052
| 0.690871
| 0.690871
| 0.80935
| 313.788
| 297.66
| 313.09819
| 112
| 0
| 0.152645
| -0.454323
| 0.454323
| 0.152645
| 1.045455
| 1.863636
| 2.727273
| 35.495691
| 10.127117
| 2.23464
| -2.301129
| 2.382725
| -2.462465
| 6.307345
| 0.357451
| 2.719856
| 1.88409
| 738.433951
| 14.940947
| 12.050519
| 12.806448
| 10.809663
| 7.422997
| 7.800962
| 5.382726
| 5.819162
| 3.910567
| 4.145665
| 2.812257
| 2.984361
| -2.04
| 209,135.178019
| 13.611107
| 5.629588
| 2.445671
| 133.923375
| 14.953561
| 17.272518
| 5.749512
| 0
| 0
| 0
| 0
| 4.992405
| 0
| 0
| 23.733674
| 30.331835
| 31.201659
| 5.563451
| 4.736863
| 23.123946
| 0
| 10.216698
| 4.992405
| 0
| 26.179026
| 53.050654
| 0
| 11.499024
| 10.053652
| 5.687386
| 11.499024
| 11.60094
| 36.914555
| 0
| 0
| 5.563451
| 47.456974
| 5.022633
| 0
| 0
| 36.86
| 0
| 0
| 0
| 0
| 5.022633
| 54.764507
| 0
| 0
| 42.464569
| 10.216698
| 21.330208
| 6.062968
| 6.204052
| 7.165216
| 4.060823
| 1.799958
| 2.506287
| 13.553123
| 0
| 3.758684
| 0
| 0.235294
| 22
| 1
| 4
| 0
| 2
| 2
| 2
| 0
| 2
| 4
| 1
| 5
| 0
| 0
| 1
| 1
| 4
| 3.4292
| 88.6077
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CN(CCN1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)Cl
|
2,169
| 12.347539
| 12.347539
| 0.060621
| -1.056554
| 0.553032
| 365.411
| 346.259
| 365.104542
| 134
| 0
| 0.327399
| -0.507967
| 0.507967
| 0.327399
| 1.32
| 1.92
| 2.48
| 32.166906
| 9.954361
| 2.637679
| -2.433848
| 2.50309
| -2.706288
| 8.013149
| -0.16071
| 2.803609
| 1.704346
| 735.790665
| 18.516143
| 13.670786
| 14.487283
| 11.630735
| 7.709502
| 8.589155
| 6.653608
| 8.424493
| 4.507366
| 6.078896
| 3.221485
| 4.846881
| -2.26
| 291,485.629892
| 17.559419
| 5.921358
| 2.82712
| 147.914892
| 26.163421
| 29.248907
| 0
| 11.814359
| 0
| 5.969305
| 9.589074
| 4.794537
| 0
| 11.761885
| 12.132734
| 31.54366
| 4.747022
| 0
| 24.596666
| 29.54555
| 0
| 10.216698
| 5.733667
| 42.093892
| 0
| 29.82892
| 0
| 5.749512
| 11.050456
| 0
| 5.749512
| 11.761885
| 55.101206
| 14.383612
| 0
| 25.452767
| 24.265468
| 0
| 0
| 0
| 132.96
| 46.030083
| 24.596666
| 0
| 5.749512
| 5.563451
| 0
| 40.927263
| 13.847474
| 0
| 5.316789
| 5.733667
| -0.648105
| 1.353017
| 37.470093
| 20.864005
| 6.40924
| -1.937969
| 3.20576
| 0
| 3.533958
| 0
| 0.4375
| 25
| 5
| 8
| 0
| 2
| 2
| 1
| 0
| 1
| 6
| 4
| 9
| 4
| 0
| 2
| 2
| 3
| 0.0237
| 90.6937
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)C(=O)O)C
|
2,170
| 11.069537
| 11.069537
| 0.148935
| -1.138657
| 0.551312
| 199.162
| 190.09
| 199.048072
| 76
| 0
| 0.334024
| -0.479363
| 0.479363
| 0.334024
| 1.714286
| 2.428571
| 2.928571
| 16.533398
| 10.094899
| 2.530604
| -2.326911
| 2.355444
| -2.543106
| 5.905679
| -0.162696
| 2.390683
| 2.26038
| 323.693328
| 10.292529
| 7.21265
| 7.21265
| 6.647066
| 4.163989
| 4.163989
| 3.107475
| 3.107475
| 2.29366
| 2.29366
| 1.659021
| 1.659021
| -1.56
| 1,541.990665
| 9.013094
| 2.984456
| 1.073418
| 79.377471
| 14.949918
| 5.759165
| 12.269742
| 5.90718
| 0
| 5.969305
| 9.694447
| 4.794537
| 0
| 0
| 0
| 6.07602
| 0
| 13.027704
| 24.538992
| 11.876485
| 0
| 4.89991
| 0
| 18.690564
| 6.606882
| 11.835185
| 0
| 0
| 0
| 0
| 0
| 0
| 45.866074
| 14.325937
| 0
| 6.420822
| 11.835185
| 0
| 0
| 0
| 87.07
| 18.239047
| 9.589074
| 0
| 24.694048
| 0
| 0
| 10.97593
| 0
| 0
| 0
| 14.949918
| 5.170463
| 0
| 23.065871
| 17.486091
| 0
| -1.222371
| -1.061667
| 1.026034
| -0.297754
| 0
| 0.5
| 14
| 2
| 6
| 0
| 2
| 2
| 0
| 0
| 0
| 4
| 2
| 6
| 2
| 0
| 2
| 2
| 2
| -1.0956
| 42.9286
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C2N(C1=O)C(C(=CCO)O2)C(=O)O
|
2,171
| 12.312765
| 12.312765
| 0.414515
| -1.283228
| 0.673353
| 348.404
| 330.26
| 348.102351
| 128
| 0
| 0.249311
| -0.547832
| 0.547832
| 0.249311
| 1.333333
| 1.958333
| 2.541667
| 32.166906
| 9.954473
| 2.617942
| -2.448946
| 2.500655
| -2.716305
| 8.013142
| -0.312193
| 2.803953
| 1.711293
| 693.822755
| 17.6459
| 13.261958
| 14.078454
| 11.236888
| 7.555729
| 8.435381
| 6.453558
| 8.224443
| 4.403195
| 5.974726
| 3.181238
| 4.802042
| -2.06
| 206,112.985961
| 16.785786
| 5.784054
| 2.552215
| 143.120659
| 25.85143
| 17.457554
| 0
| 11.814359
| 0
| 0
| 9.589074
| 0
| 0
| 11.761885
| 30.331835
| 19.410926
| 4.747022
| 12.011146
| 19.490139
| 29.54555
| 0
| 10.216698
| 5.733667
| 42.093892
| 0
| 35.895287
| 0
| 0
| 16.156983
| 0
| 0
| 11.761885
| 44.888151
| 14.383612
| 0
| 25.452767
| 30.331835
| 0
| 0
| 0
| 115.56
| 46.030083
| 19.490139
| 0
| 0
| 5.563451
| 0
| 16.661795
| 38.112943
| 6.066367
| 5.316789
| 5.733667
| -0.680373
| 1.344119
| 37.244983
| 13.578287
| 6.573297
| -2.162494
| 6.188848
| 0
| 3.496666
| 0
| 0.4375
| 24
| 3
| 7
| 0
| 2
| 2
| 1
| 0
| 1
| 6
| 2
| 8
| 4
| 0
| 2
| 2
| 3
| -1.0166
| 86.4001
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 3
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)[O-])C
|
2,172
| 12.334173
| 12.334173
| 0.374515
| -1.033228
| 0.674878
| 349.412
| 330.26
| 349.109627
| 128
| 0
| 0.327399
| -0.479673
| 0.479673
| 0.327399
| 1.333333
| 1.958333
| 2.541667
| 32.166906
| 9.954473
| 2.637631
| -2.433841
| 2.502953
| -2.706287
| 8.013148
| -0.16071
| 2.803953
| 1.711293
| 693.822755
| 17.6459
| 13.300923
| 14.11742
| 11.236888
| 7.575211
| 8.454864
| 6.47276
| 8.243645
| 4.41385
| 5.985381
| 3.200202
| 4.825598
| -2.06
| 206,112.985961
| 16.785786
| 5.784054
| 2.552215
| 143.120659
| 21.056893
| 23.499395
| 0
| 11.814359
| 0
| 5.969305
| 9.589074
| 4.794537
| 0
| 11.761885
| 30.331835
| 19.410926
| 4.747022
| 0
| 19.490139
| 29.54555
| 0
| 10.216698
| 5.733667
| 42.093892
| 0
| 35.895287
| 0
| 0
| 11.050456
| 0
| 0
| 11.761885
| 49.994679
| 14.383612
| 0
| 25.452767
| 30.331835
| 0
| 0
| 0
| 112.73
| 34.74903
| 19.490139
| 0
| 11.281053
| 5.563451
| 0
| 16.661795
| 38.112943
| 6.066367
| 5.316789
| 5.733667
| -0.617873
| 1.384119
| 37.458718
| 11.668857
| 6.593297
| -1.856869
| 6.376418
| 0
| 3.576666
| 0
| 0.4375
| 24
| 4
| 7
| 0
| 2
| 2
| 1
| 0
| 1
| 5
| 3
| 8
| 4
| 0
| 2
| 2
| 3
| 0.3181
| 89.0289
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C
|
2,173
| 13.042813
| 13.042813
| 0.190845
| -3.798036
| 0.233814
| 594.668
| 564.428
| 594.145421
| 216
| 0
| 0.332917
| -0.426282
| 0.426282
| 0.332917
| 1.05
| 1.65
| 2.25
| 32.228269
| 9.953367
| 2.682967
| -2.437149
| 2.509968
| -2.707737
| 8.013279
| -0.180857
| 3.215512
| 1.189522
| 1,397.871033
| 29.361078
| 22.227575
| 23.860568
| 18.607915
| 12.597768
| 15.02374
| 11.189898
| 15.647152
| 8.004472
| 12.376033
| 5.694043
| 9.437348
| -3.17
| 367,437,010.664829
| 28.361982
| 9.447353
| 4.081125
| 234.534608
| 30.324001
| 34.915109
| 9.837253
| 24.514481
| 0
| 11.938611
| 14.383612
| 18.006871
| 0
| 11.761885
| 30.331835
| 33.2584
| 4.747022
| 11.167844
| 41.864209
| 51.259288
| 0
| 15.116608
| 5.733667
| 78.524924
| 6.792942
| 35.895287
| 0
| 0
| 11.050456
| 0
| 0
| 11.761885
| 93.038022
| 43.283665
| 0
| 45.721063
| 30.331835
| 0
| 0
| 0
| 182.48
| 90.699499
| 32.390483
| 0
| 6.420822
| 5.563451
| 4.89991
| 30.509269
| 44.17931
| 0
| 5.316789
| 15.207393
| 33.307493
| 1.313529
| 65.911774
| 1.06811
| 6.635704
| -3.316417
| 4.452565
| -0.190845
| 5.366122
| -3.798036
| 0.56
| 40
| 3
| 13
| 0
| 4
| 4
| 1
| 0
| 1
| 11
| 2
| 15
| 7
| 0
| 4
| 4
| 5
| -0.5886
| 140.4819
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 5
| 0
| 0
| 0
| 2
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 2
| 2
| 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
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)OCOC(=O)C4C(S(=O)(=O)C5N4C(=O)C5)(C)C)C
|
2,174
| 13.064564
| 13.064564
| 0.050721
| -4.025834
| 0.529229
| 447.469
| 426.301
| 447.110021
| 164
| 0
| 0.510854
| -0.451825
| 0.510854
| 0.451825
| 1.16129
| 1.870968
| 2.548387
| 32.233428
| 10.117048
| 2.392547
| -2.309504
| 2.371442
| -2.37982
| 7.890388
| -0.113612
| 2.728219
| 2.061866
| 1,116.603207
| 22.595647
| 17.063673
| 17.880169
| 14.751256
| 9.303841
| 10.743904
| 6.301871
| 8.239553
| 4.229863
| 6.045321
| 2.872464
| 4.262872
| -3.6
| 6,586,216.331893
| 22.093461
| 9.04257
| 4.608482
| 179.031342
| 19.527377
| 5.817863
| 11.456204
| 6.290027
| 15.930471
| 6.155366
| 9.099753
| 18.196313
| 0
| 0
| 18.199101
| 31.189205
| 25.731704
| 11.502365
| 32.21746
| 33.662864
| 0
| 9.289195
| 0
| 25.032985
| 18.971343
| 59.921904
| 0
| 0
| 5.316789
| 10.6124
| 0
| 0
| 49.714118
| 29.028417
| 0
| 19.410926
| 59.253936
| 0
| 5.759165
| 0
| 124.13
| 28.375863
| 18.006871
| 0
| 34.339884
| 0
| 4.305216
| 32.300987
| 37.255573
| 0
| 10.300767
| 14.210589
| 42.300465
| 0
| 28.660075
| 2.548472
| -0.129869
| -0.615189
| 10.949456
| -0.650991
| 3.145122
| -2.790874
| 0.25
| 31
| 1
| 10
| 0
| 1
| 1
| 1
| 1
| 2
| 8
| 1
| 11
| 6
| 0
| 0
| 0
| 3
| 2.5587
| 109.8315
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCOC(=O)OC(C)OC1=C(N(S(=O)(=O)C2=CC=CC=C21)C)C(=O)NC3=CC=CC=N3
|
2,175
| 13.395963
| 13.395963
| 0.012612
| -3.904151
| 0.39974
| 505.637
| 470.357
| 505.224657
| 192
| 0
| 0.407311
| -0.443692
| 0.443692
| 0.407311
| 1.171429
| 1.857143
| 2.457143
| 32.233428
| 10.008653
| 2.318341
| -2.304335
| 2.202309
| -2.511727
| 7.887375
| 0.064364
| 3.314547
| 1.795491
| 1,040.63165
| 25.424074
| 20.169461
| 20.985958
| 16.645904
| 11.774217
| 13.21428
| 9.183711
| 11.121646
| 5.705116
| 7.550979
| 3.8967
| 5.518243
| -2.66
| 54,709,008.848291
| 26.936268
| 12.345732
| 7.926589
| 206.820122
| 25.630709
| 6.103966
| 0
| 10.023291
| 0
| 6.09324
| 0
| 13.212334
| 4.305216
| 0
| 44.17931
| 42.167647
| 25.197721
| 30.255055
| 27.792587
| 21.803917
| 0
| 9.622005
| 5.917906
| 49.834375
| 32.036944
| 60.160755
| 0
| 0
| 11.050456
| 10.481923
| 0
| 0
| 68.475831
| 25.917839
| 5.917906
| 25.831748
| 59.492787
| 0
| 0
| 0
| 131.19
| 28.262338
| 18.318862
| 0
| 30.006869
| 31.742793
| 5.563451
| 28.570684
| 0
| 44.17931
| 5.316789
| 15.207393
| 38.709627
| 0
| 12.664772
| 13.941391
| 7.060044
| 0.012612
| 14.550396
| -1.285325
| 4.6673
| -3.904151
| 0.48
| 35
| 4
| 9
| 0
| 1
| 1
| 2
| 0
| 2
| 7
| 3
| 10
| 11
| 0
| 1
| 1
| 3
| 2.4028
| 133.2327
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)OC2CCOC2)O)S(=O)(=O)C3=CC=C(C=C3)N
|
2,176
| 5.985117
| 5.985117
| 0.587225
| 0.587225
| 0.830783
| 243.334
| 224.182
| 243.160423
| 94
| 0
| 0.178631
| -0.383155
| 0.383155
| 0.178631
| 1.333333
| 2.166667
| 2.833333
| 14.988071
| 10.227755
| 2.10523
| -2.046032
| 2.080411
| -2.369465
| 5.36382
| -0.693803
| 2.353963
| 2.221077
| 537.067243
| 12.957819
| 10.927063
| 10.927063
| 8.702709
| 6.257292
| 6.257292
| 4.41663
| 4.41663
| 2.9298
| 2.9298
| 1.846784
| 1.846784
| -1.97
| 13,591.784827
| 12.485967
| 5.578102
| 2.826522
| 107.522014
| 5.733667
| 11.642267
| 18.435528
| 0
| 0
| 0
| 0
| 9.967957
| 4.5671
| 0
| 12.990104
| 6.420822
| 31.674137
| 5.563451
| 4.5671
| 5.817863
| 0
| 9.967957
| 0
| 33.233874
| 5.733667
| 47.674572
| 0
| 0
| 10.300767
| 5.817863
| 0
| 0
| 9.967957
| 12.965578
| 6.923737
| 30.426343
| 30.592788
| 0
| 0
| 0
| 55.68
| 0
| 0
| 0
| 0
| 12.362619
| 24.229499
| 5.693928
| 0
| 24.526421
| 34.448898
| 5.733667
| 2.13348
| 0
| 8.69268
| 0
| 8.14131
| 1.414571
| 6.105195
| 5.78652
| 4.892911
| 0
| 0.357143
| 18
| 2
| 4
| 0
| 0
| 0
| 0
| 2
| 2
| 3
| 1
| 4
| 4
| 0
| 0
| 0
| 2
| 1.65552
| 70.9154
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCCC1=NC=C(C(=N1)N)C[N+]2=CC=CC=C2C
|
2,177
| 11.494616
| 11.494616
| 0.439208
| -3.365745
| 0.487708
| 393.468
| 374.316
| 393.114712
| 142
| 0
| 0.229321
| -0.494499
| 0.494499
| 0.229321
| 0.892857
| 1.5
| 2.071429
| 32.233102
| 10.073481
| 2.124332
| -2.16265
| 2.365297
| -2.093397
| 7.915213
| 0.416835
| 2.672182
| 1.851367
| 1,232.816796
| 19.725404
| 15.43106
| 16.247556
| 13.442803
| 8.648026
| 10.539438
| 6.435392
| 8.183847
| 4.352121
| 4.958614
| 3.181321
| 3.73644
| -3.32
| 2,381,876.168386
| 18.062438
| 7.011523
| 3.56537
| 162.775404
| 10.053652
| 5.749512
| 0
| 10.023291
| 0
| 0
| 4.722095
| 13.401776
| 0
| 0
| 36.398202
| 24.265468
| 16.838815
| 41.461127
| 13.15466
| 48.8913
| 0
| 4.983979
| 0
| 0
| 23.40445
| 66.730038
| 0
| 5.749512
| 14.775746
| 17.062159
| 5.749512
| 0
| 26.767342
| 10.023291
| 0
| 0
| 66.730038
| 0
| 21.80585
| 0
| 80.32
| 10.023291
| 8.417797
| 0
| 0
| 11.436898
| 39.436392
| 0
| 25.308899
| 48.530937
| 10.038883
| 9.720841
| 30.933747
| 0
| 4.729025
| 5.432446
| 3.858133
| 0.526504
| 20.974796
| 1.111984
| 0
| -1.816636
| 0.095238
| 28
| 2
| 6
| 0
| 0
| 0
| 3
| 1
| 4
| 5
| 2
| 7
| 5
| 0
| 0
| 0
| 4
| 4.5117
| 113.9922
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 3
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=C(C=CC(=C1)NS(=O)(=O)C)NC2=C3C=CC=CC3=NC4=CC=CC=C42
|
2,178
| 10.253329
| 10.253329
| 0.486602
| -1.701605
| 0.217518
| 457.432
| 430.216
| 457.158411
| 178
| 0
| 0.188266
| -0.393567
| 0.393567
| 0.188266
| 0.8125
| 1.375
| 1.96875
| 16.732838
| 9.98056
| 2.475238
| -2.425092
| 2.284935
| -2.613926
| 5.216693
| -0.333729
| 2.813129
| 1.654937
| 759.662938
| 23.413485
| 16.86252
| 16.86252
| 15.277295
| 9.998816
| 9.998816
| 7.601218
| 7.601218
| 5.431494
| 5.431494
| 3.50693
| 3.50693
| -1.73
| 12,121,197.595769
| 24.903474
| 10.926356
| 5.251706
| 182.935327
| 54.693144
| 48.831731
| 18.68402
| 0
| 0
| 0
| 0
| 0
| 5.261892
| 0
| 30.331835
| 5.563451
| 0
| 19.282985
| 54.693144
| 0
| 5.261892
| 0
| 0
| 67.515751
| 13.213764
| 35.895287
| 0
| 6.069221
| 0
| 0
| 0
| 0
| 110.37124
| 18.947452
| 11.331113
| 11.667418
| 30.331835
| 0
| 0
| 0
| 202.32
| 80.729515
| 41.007583
| 0
| 0
| 5.563451
| 0
| 0
| 30.331835
| 6.069221
| 0
| 18.947452
| 21.592355
| 0
| 0
| 79.055254
| 0.486602
| 0
| 10.31518
| -16.476443
| -1.139614
| 0
| 0.65
| 32
| 7
| 12
| 0
| 2
| 2
| 1
| 0
| 1
| 12
| 7
| 12
| 7
| 0
| 2
| 2
| 3
| -3.10802
| 102.2816
| 0
| 7
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O
|
2,179
| 4.119872
| 4.119872
| 0.548565
| 0.548565
| 0.681815
| 162.236
| 148.124
| 162.115698
| 64
| 0
| 0.0335
| -0.309885
| 0.309885
| 0.0335
| 1.416667
| 2.416667
| 3.083333
| 14.91575
| 9.991044
| 2.130576
| -2.226891
| 2.207745
| -2.261895
| 5.13577
| 0.411388
| 2.206795
| 2.08251
| 226.853712
| 8.225768
| 7.162392
| 7.162392
| 5.966326
| 4.599567
| 4.599567
| 3.288851
| 3.288851
| 2.397097
| 2.397097
| 1.718428
| 1.718428
| -0.89
| 1,023.952729
| 7.743336
| 3.675014
| 1.640736
| 73.019793
| 5.316789
| 0
| 0
| 0
| 0
| 0
| 4.983979
| 0
| 0
| 0
| 12.487189
| 31.016218
| 18.435528
| 0
| 0
| 0
| 0
| 10.300767
| 0
| 25.304306
| 6.544756
| 30.089873
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 11.528735
| 0
| 0
| 30.867757
| 24.526421
| 0
| 0
| 0
| 24.92
| 0
| 0
| 0
| 0
| 6.041841
| 6.544756
| 24.825916
| 0
| 18.460054
| 16.367134
| 0
| 0
| 0
| 4.119872
| 3.49537
| 1.330741
| 0
| 4.702936
| 7.69874
| 1.152342
| 0
| 0.5
| 12
| 1
| 2
| 0
| 1
| 1
| 0
| 1
| 1
| 2
| 1
| 2
| 1
| 0
| 1
| 1
| 2
| 1.8962
| 48.8317
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CCNC(C1)C2=CN=CC=C2
|
2,180
| 11.184165
| 11.184165
| 0.14118
| -0.14118
| 0.772761
| 256.092
| 249.036
| 254.996617
| 82
| 0
| 0.268006
| -0.328454
| 0.328454
| 0.268006
| 1.3125
| 2.125
| 2.9375
| 35.498261
| 10.114215
| 2.294396
| -2.281
| 2.350381
| -2.368496
| 6.424937
| -0.116635
| 2.606207
| 2.07873
| 527.040581
| 11.284093
| 8.127519
| 9.639376
| 7.647867
| 4.753155
| 5.509084
| 3.697693
| 4.482857
| 2.647784
| 3.491208
| 1.875772
| 2.277382
| -1.26
| 7,094.09502
| 9.930247
| 3.365957
| 1.374664
| 101.852582
| 10.216698
| 6.544756
| 0
| 5.959555
| 5.90718
| 0
| 4.794537
| 0
| 4.992405
| 0
| 23.20188
| 12.132734
| 17.795594
| 10.045267
| 4.794537
| 40.756
| 0
| 4.89991
| 4.992405
| 6.544756
| 11.861545
| 27.741452
| 0
| 0
| 5.316789
| 5.687386
| 0
| 23.20188
| 23.3114
| 11.339294
| 0
| 5.563451
| 17.125139
| 10.045267
| 0
| 0
| 44.7
| 0
| 4.794537
| 0
| 5.90718
| 29.094334
| 11.250838
| 0
| 6.066367
| 10.966277
| 10.309193
| 23.20188
| 0
| 12.056337
| 16.902281
| 4.123251
| 1.765664
| 0.452236
| 3.564403
| 0
| 0.858051
| 0
| 0.2
| 16
| 1
| 4
| 0
| 2
| 2
| 1
| 0
| 1
| 3
| 1
| 6
| 0
| 0
| 0
| 0
| 3
| 2.1171
| 62.9367
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C1C2=C(C=CC(=C2Cl)Cl)NC3=NC(=O)CN31
|
2,181
| 11.298982
| 11.298982
| 0.021732
| 0.021732
| 0.31312
| 323.521
| 286.225
| 323.282429
| 134
| 0
| 0.219574
| -0.394544
| 0.394544
| 0.219574
| 0.869565
| 1.478261
| 2.130435
| 16.251529
| 10.087123
| 1.987014
| -2.025176
| 2.076722
| -2.253776
| 5.752208
| -0.120872
| 2.56077
| 3.230312
| 310.763534
| 17.012379
| 15.064358
| 15.064358
| 11.30806
| 9.484225
| 9.484225
| 6.054295
| 6.054295
| 3.788445
| 3.788445
| 2.380694
| 2.380694
| -1.09
| 106,469.119926
| 21.91
| 18.957824
| 18.862297
| 142.799563
| 10.423316
| 0
| 0
| 5.90718
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 63.331926
| 38.52493
| 12.965578
| 6.606882
| 9.901065
| 5.90718
| 0
| 5.316789
| 0
| 83.973597
| 13.151638
| 24.30408
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 24.165345
| 4.794537
| 0
| 83.973597
| 24.30408
| 0
| 0
| 0
| 49.33
| 0
| 4.794537
| 0
| 12.514062
| 12.965578
| 19.262465
| 51.366573
| 0
| 0
| 36.544606
| 5.106527
| 0
| 0
| 11.298982
| 11.273397
| 0
| 0.059937
| 0
| 22.899964
| 2.634386
| 0
| 0.75
| 23
| 2
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 3
| 16
| 0
| 0
| 0
| 0
| 4.9084
| 99.4535
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 0
|
CCCCCC=CCC=CCCCCCCCC(=O)NCCO
|
2,182
| 11.318318
| 11.318318
| 0.016876
| 0.016876
| 0.27031
| 349.559
| 310.247
| 349.298079
| 144
| 0
| 0.219574
| -0.394544
| 0.394544
| 0.219574
| 0.8
| 1.36
| 1.96
| 16.251531
| 10.10202
| 1.985045
| -2.021512
| 2.061346
| -2.253769
| 5.752222
| -0.120872
| 2.621433
| 3.321419
| 372.223509
| 18.426593
| 16.219058
| 16.219058
| 12.30806
| 10.134055
| 10.134055
| 6.407849
| 6.407849
| 3.977277
| 3.977277
| 2.474935
| 2.474935
| -1.35
| 285,342.938546
| 23.65
| 20.69415
| 20.605944
| 154.839844
| 10.423316
| 0
| 0
| 5.90718
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 69.063144
| 44.945751
| 12.965578
| 6.606882
| 9.901065
| 5.90718
| 0
| 5.316789
| 0
| 83.973597
| 13.151638
| 36.456121
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 24.165345
| 4.794537
| 0
| 83.973597
| 36.456121
| 0
| 0
| 0
| 49.33
| 0
| 4.794537
| 0
| 12.514062
| 12.965578
| 32.104108
| 38.52493
| 0
| 0
| 48.696646
| 5.106527
| 0
| 0
| 11.318318
| 11.283421
| 0
| 0.052349
| 0
| 26.888799
| 2.62378
| 0
| 0.681818
| 25
| 2
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 3
| 17
| 0
| 0
| 0
| 0
| 5.4646
| 108.5935
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
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| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
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| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
|
CCCCCC=CCC=CCC=CCCCCCCC(=O)NCCO
|
2,183
| 11.294225
| 11.294225
| 0.002891
| 0.002891
| 0.296174
| 347.543
| 310.247
| 347.282429
| 142
| 0
| 0.219586
| -0.394544
| 0.394544
| 0.219586
| 0.8
| 1.32
| 1.84
| 16.25153
| 10.16274
| 1.970586
| -2.00365
| 2.010298
| -2.253382
| 5.752514
| -0.120828
| 2.621433
| 3.442098
| 408.250282
| 18.426593
| 15.959545
| 15.959545
| 12.30806
| 9.783885
| 9.783885
| 6.054295
| 6.054295
| 3.666109
| 3.666109
| 2.225123
| 2.225123
| -1.61
| 285,342.938546
| 23.39
| 20.434663
| 20.345435
| 154.150241
| 10.423316
| 0
| 0
| 5.90718
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 68.373541
| 44.945751
| 12.965578
| 6.606882
| 9.901065
| 5.90718
| 0
| 5.316789
| 0
| 71.131953
| 13.151638
| 48.608161
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 24.165345
| 4.794537
| 0
| 71.131953
| 48.608161
| 0
| 0
| 0
| 49.33
| 0
| 4.794537
| 0
| 12.514062
| 12.965578
| 32.104108
| 25.683286
| 0
| 0
| 60.848687
| 5.106527
| 0
| 0
| 11.294225
| 11.248155
| 0
| 0.01846
| 0
| 28.018224
| 2.587603
| 0
| 0.590909
| 25
| 2
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 3
| 16
| 0
| 0
| 0
| 0
| 5.2406
| 108.4995
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 8
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
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| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
|
CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCO
|
2,184
| 11.33241
| 11.33241
| 0.011712
| 0.011712
| 0.227203
| 375.597
| 334.269
| 375.31373
| 154
| 0
| 0.219574
| -0.394544
| 0.394544
| 0.219574
| 0.740741
| 1.259259
| 1.777778
| 16.251532
| 10.120932
| 1.982194
| -2.016992
| 2.043107
| -2.253746
| 5.752242
| -0.12087
| 2.67739
| 3.399999
| 435.662127
| 19.840806
| 17.373759
| 17.373759
| 13.30806
| 10.783885
| 10.783885
| 6.761402
| 6.761402
| 4.166109
| 4.166109
| 2.569175
| 2.569175
| -1.61
| 762,983.746773
| 25.39
| 22.431
| 22.349075
| 166.880126
| 10.423316
| 0
| 0
| 5.90718
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 74.794363
| 51.366573
| 12.965578
| 6.606882
| 9.901065
| 5.90718
| 0
| 5.316789
| 0
| 83.973597
| 13.151638
| 48.608161
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 24.165345
| 4.794537
| 0
| 83.973597
| 48.608161
| 0
| 0
| 0
| 49.33
| 0
| 4.794537
| 0
| 12.514062
| 12.965578
| 44.945751
| 25.683286
| 0
| 0
| 60.848687
| 5.106527
| 0
| 0
| 11.33241
| 11.289193
| 0
| 0.04331
| 0
| 30.888499
| 2.613254
| 0
| 0.625
| 27
| 2
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 3
| 18
| 0
| 0
| 0
| 0
| 6.0208
| 117.7335
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 8
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)NCCO
|
2,185
| 9.403367
| 9.403367
| 0.559382
| -0.612438
| 0.867851
| 293.374
| 274.222
| 293.164046
| 112
| 0
| 0.137266
| -0.248556
| 0.248556
| 0.137266
| 1
| 1.545455
| 1.954545
| 15.306904
| 9.788171
| 2.256892
| -2.227712
| 2.300723
| -2.195209
| 5.421656
| 0.645564
| 2.994242
| 2.547797
| 698.091866
| 16.380469
| 13.329926
| 13.329926
| 10.281154
| 7.081841
| 7.081841
| 6.485279
| 6.485279
| 3.806343
| 3.806343
| 2.135511
| 2.135511
| -2.66
| 84,222.036796
| 15.723645
| 5.614351
| 3.149553
| 130.385017
| 0
| 12.65464
| 0
| 0
| 0
| 0
| 0
| 9.665781
| 15.622465
| 0
| 18.199101
| 44.385303
| 0
| 29.51318
| 0
| 0
| 10.523783
| 14.764463
| 0
| 45.069686
| 0
| 47.544096
| 0
| 12.138443
| 0
| 0
| 0
| 0
| 14.764463
| 17.374737
| 22.662226
| 44.385303
| 30.853741
| 0
| 0
| 0
| 78.29
| 10.829981
| 10.523783
| 0
| 0
| 6.544756
| 16.690354
| 6.32732
| 11.009123
| 45.89405
| 22.221103
| 0
| 1.723851
| 0
| 3.940213
| 22.917807
| 1.595985
| 0
| 10.604681
| 3.139299
| 8.078165
| 0
| 0.411765
| 22
| 0
| 5
| 0
| 0
| 0
| 1
| 1
| 2
| 5
| 0
| 5
| 4
| 0
| 0
| 0
| 2
| 2.92876
| 82.844
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)(C#N)C1=CC(=CC(=C1)CN2C=NC=N2)C(C)(C)C#N
|
2,186
| 10.981758
| 10.981758
| 0.042372
| -5.221951
| 0.611826
| 341.706
| 337.674
| 340.907783
| 110
| 0
| 0.262328
| -0.730555
| 0.730555
| 0.262328
| 1.25
| 1.85
| 2.35
| 35.495693
| 10.206912
| 2.178445
| -2.13758
| 2.408387
| -2.102072
| 7.838971
| 0.35967
| 2.663743
| 2.828882
| 898.190078
| 15.292529
| 9.178677
| 11.567599
| 9.004837
| 4.647118
| 7.723565
| 3.530939
| 6.140921
| 2.268307
| 3.834814
| 1.550333
| 2.752114
| -1.53
| 18,787.382699
| 14.870337
| 4.494853
| 2.66336
| 117.344898
| 18.395113
| 0
| 21.803189
| 0
| 10.399001
| 0
| 3.972406
| 16.835594
| 0
| 0
| 11.60094
| 6.066367
| 17.649435
| 10.539334
| 35.230707
| 43.20703
| 0
| 3.972406
| 0
| 0
| 0
| 23.352211
| 0
| 11.499024
| 4.183085
| 0
| 11.499024
| 11.60094
| 35.020027
| 20.703165
| 0
| 0
| 18.329578
| 5.022633
| 10.902925
| 0
| 148.79
| 37.224822
| 31.047621
| 0
| 14.875331
| 6.066367
| 12.263211
| 0
| 0
| 0
| 4.183085
| 11.60094
| 68.628527
| 5.686382
| 0
| 9.06255
| -0.34588
| -1.763205
| 1.809285
| 0.854956
| 0
| -10.154838
| 0
| 20
| 1
| 9
| 0
| 0
| 0
| 1
| 1
| 2
| 9
| 1
| 12
| 3
| 0
| 0
| 0
| 2
| 0.1476
| 64.0332
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CN(C2=CC(=C(C(=C21)Cl)O)OS(=O)(=O)[O-])S(=O)(=O)[O-]
|
2,187
| 11.105215
| 11.105215
| 0.018037
| -4.956326
| 0.695142
| 343.722
| 337.674
| 342.922336
| 110
| 0
| 0.446109
| -0.503168
| 0.503168
| 0.446109
| 1.2
| 1.8
| 2.3
| 35.495693
| 10.206912
| 2.211969
| -2.078012
| 2.408532
| -2.097725
| 7.839839
| 0.371297
| 2.663743
| 2.828882
| 898.190078
| 15.292529
| 9.256608
| 11.64553
| 9.004837
| 4.678933
| 7.81901
| 3.570524
| 6.259677
| 2.279218
| 3.867548
| 1.560034
| 2.78122
| -1.53
| 18,787.382699
| 14.870337
| 4.494853
| 2.66336
| 117.344898
| 9.289613
| 0
| 11.499024
| 0
| 0
| 20.703165
| 9.1055
| 3.972406
| 16.835594
| 0
| 11.60094
| 6.066367
| 17.649435
| 10.539334
| 35.230707
| 43.20703
| 0
| 3.972406
| 0
| 0
| 0
| 23.352211
| 0
| 11.499024
| 4.183085
| 0
| 11.499024
| 11.60094
| 35.020027
| 20.703165
| 0
| 0
| 18.329578
| 5.022633
| 10.902925
| 0
| 143.13
| 37.224822
| 21.942121
| 0
| 10.902925
| 3.972406
| 12.263211
| 6.066367
| 0
| 0
| 4.183085
| 20.70644
| 65.442381
| 5.727198
| 0
| 9.221917
| -0.255602
| -1.612519
| 1.94491
| 0.933081
| 0
| -9.623588
| 0
| 20
| 3
| 9
| 0
| 0
| 0
| 1
| 1
| 2
| 7
| 3
| 12
| 3
| 0
| 0
| 0
| 2
| 0.8328
| 67.736
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CN(C2=CC(=C(C(=C21)Cl)O)OS(=O)(=O)O)S(=O)(=O)O
|
2,188
| 10.835685
| 10.835685
| 0.087685
| -4.717175
| 0.589784
| 262.65
| 257.61
| 261.958245
| 86
| 0
| 0.187823
| -0.730555
| 0.730555
| 0.187823
| 1.375
| 2
| 2.5625
| 35.495692
| 10.207091
| 2.145523
| -2.101402
| 2.394451
| -2.087408
| 7.838729
| 0.404648
| 2.569298
| 2.954674
| 675.283765
| 12.085422
| 7.584649
| 9.157075
| 7.320386
| 3.999934
| 5.743047
| 3.060347
| 4.687166
| 2.091317
| 3.274142
| 1.386456
| 2.244959
| -1.44
| 3,866.793933
| 11.057618
| 3.274291
| 1.490258
| 95.187947
| 14.765805
| 0
| 21.803189
| 0
| 0
| 0
| 3.972406
| 8.417797
| 0
| 0
| 11.60094
| 6.066367
| 17.649435
| 10.539334
| 23.183602
| 32.80803
| 0
| 3.972406
| 0
| 0
| 0
| 23.352211
| 0
| 11.499024
| 0
| 0
| 11.499024
| 11.60094
| 27.156008
| 10.304165
| 0
| 0
| 18.329578
| 5.022633
| 10.902925
| 0
| 102.59
| 21.803189
| 23.183602
| 0
| 15.925558
| 3.972406
| 12.263211
| 6.066367
| 0
| 0
| 0
| 11.60094
| 32.931038
| 5.674518
| 0
| 18.512208
| -0.087685
| -1.156191
| 2.20662
| 0.997778
| 0
| -4.717175
| 0
| 16
| 2
| 6
| 0
| 0
| 0
| 1
| 1
| 2
| 6
| 2
| 8
| 1
| 0
| 0
| 0
| 2
| 1.0142
| 55.3728
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CN(C2=CC(=C(C(=C21)Cl)O)O)S(=O)(=O)[O-]
|
2,189
| 10.946797
| 10.946797
| 0.025185
| -4.467175
| 0.53274
| 263.658
| 257.61
| 262.965521
| 86
| 0
| 0.363384
| -0.504169
| 0.504169
| 0.363384
| 1.3125
| 1.9375
| 2.5
| 35.495692
| 10.207091
| 2.173058
| -2.039433
| 2.394522
| -2.0827
| 7.839597
| 0.404684
| 2.569298
| 2.954674
| 675.283765
| 12.085422
| 7.623615
| 9.19604
| 7.320386
| 4.015842
| 5.79077
| 3.08045
| 4.747474
| 2.098981
| 3.297135
| 1.39266
| 2.26357
| -1.44
| 3,866.793933
| 11.057618
| 3.274291
| 1.490258
| 95.187947
| 10.213055
| 0
| 11.499024
| 0
| 0
| 10.304165
| 4.55275
| 3.972406
| 8.417797
| 0
| 11.60094
| 6.066367
| 17.649435
| 10.539334
| 23.183602
| 32.80803
| 0
| 3.972406
| 0
| 0
| 0
| 23.352211
| 0
| 11.499024
| 0
| 0
| 11.499024
| 11.60094
| 27.156008
| 10.304165
| 0
| 0
| 18.329578
| 5.022633
| 10.902925
| 0
| 99.76
| 21.803189
| 18.630852
| 0
| 15.925558
| 3.972406
| 12.263211
| 6.066367
| 0
| 0
| 0
| 16.15369
| 31.303633
| 5.694926
| 0
| 18.616019
| -0.025185
| -1.108005
| 2.28662
| 1.060278
| 0
| -4.467175
| 0
| 16
| 3
| 6
| 0
| 0
| 0
| 1
| 1
| 2
| 5
| 3
| 8
| 1
| 0
| 0
| 0
| 2
| 1.3568
| 57.2242
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CN(C2=CC(=C(C(=C21)Cl)O)O)S(=O)(=O)O
|
2,190
| 12.340317
| 12.340317
| 0.048666
| -0.048666
| 0.676559
| 284.399
| 260.207
| 284.17763
| 112
| 0
| 0.177838
| -0.299087
| 0.299087
| 0.177838
| 1.047619
| 1.857143
| 2.666667
| 16.140797
| 9.483353
| 2.57813
| -2.551069
| 2.629343
| -2.492036
| 6.007992
| -0.131093
| 2.756936
| 1.720414
| 584.373774
| 14.828063
| 13.023239
| 13.023239
| 9.949161
| 8.425704
| 8.425704
| 8.02148
| 8.02148
| 7.265595
| 7.265595
| 5.968666
| 5.968666
| -1.18
| 85,969.521814
| 13.480674
| 4.178226
| 1.649184
| 126.228723
| 0
| 5.783245
| 5.783245
| 0
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 25.496599
| 62.009866
| 17.250803
| 0
| 9.589074
| 11.56649
| 0
| 0
| 28.583699
| 52.372404
| 0
| 23.801165
| 0
| 0
| 0
| 0
| 0
| 0
| 11.56649
| 9.589074
| 28.583699
| 52.372404
| 23.801165
| 0
| 0
| 0
| 34.14
| 0
| 9.589074
| 0
| 16.613226
| 23.536963
| 32.104108
| 11.993926
| 6.07602
| 6.07602
| 19.923495
| 0
| 0
| 0
| 24.029262
| 0
| 1.347854
| 2.512596
| 0
| 12.073406
| 4.536883
| 0
| 0.684211
| 21
| 0
| 2
| 4
| 0
| 4
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 3
| 0
| 3
| 4
| 3.8634
| 81.623
| 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
|
CC12CCC3C(C1CCC2=O)CCC4=CC(=O)C=CC34C
|
2,191
| 12.354302
| 12.354302
| 0.024573
| -0.024573
| 0.671938
| 286.415
| 260.207
| 286.19328
| 114
| 0
| 0.155197
| -0.299087
| 0.299087
| 0.155197
| 0.904762
| 1.666667
| 2.47619
| 16.140889
| 9.473034
| 2.582962
| -2.563882
| 2.637801
| -2.501056
| 5.914073
| -0.132107
| 2.756936
| 1.703811
| 545.769608
| 14.828063
| 13.282752
| 13.282752
| 9.949161
| 8.722127
| 8.722127
| 8.386865
| 8.386865
| 7.671015
| 7.671015
| 6.330361
| 6.330361
| -0.92
| 85,969.521814
| 13.722993
| 4.301118
| 1.708387
| 126.918326
| 0
| 5.783245
| 5.783245
| 0
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 19.420579
| 67.769658
| 18.256634
| 0
| 9.589074
| 11.56649
| 0
| 0
| 28.583699
| 65.214047
| 0
| 11.649125
| 0
| 0
| 0
| 0
| 0
| 0
| 11.56649
| 9.589074
| 28.583699
| 65.214047
| 11.649125
| 0
| 0
| 0
| 34.14
| 0
| 9.589074
| 0
| 10.829981
| 29.320208
| 38.52493
| 18.414748
| 0
| 6.07602
| 13.847474
| 0
| 0
| 0
| 24.130052
| 0
| 1.639308
| 2.883112
| 0
| 10.205822
| 4.641705
| 0
| 0.789474
| 21
| 0
| 2
| 4
| 0
| 4
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 3
| 0
| 3
| 4
| 4.0874
| 81.717
| 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
| 1
| 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
|
CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4=O)C
|
2,192
| 5.095682
| 5.095682
| 0.882015
| 0.882015
| 0.574073
| 240.374
| 232.31
| 239.973728
| 72
| 0
| 0.118402
| -0.496768
| 0.496768
| 0.118402
| 1.142857
| 1.857143
| 2.357143
| 32.91615
| 10.168191
| 1.995281
| -1.995616
| 2.296866
| -1.805411
| 7.796677
| 0.414626
| 2.650989
| 2.378384
| 466.612375
| 9.966255
| 7.519745
| 9.969234
| 6.792025
| 4.040129
| 6.598207
| 2.722792
| 5.634023
| 1.837061
| 4.747322
| 1.127838
| 3.530308
| -0.71
| 2,661.593394
| 9.830244
| 4.209934
| 2.026141
| 94.996875
| 4.736863
| 9.57332
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 32.898733
| 35.895287
| 4.877147
| 7.109798
| 4.736863
| 32.898733
| 0
| 0
| 0
| 0
| 7.109798
| 34.155644
| 0
| 16.190111
| 4.736863
| 0
| 5.749512
| 32.898733
| 7.109798
| 0
| 3.823808
| 0
| 30.331835
| 0
| 10.440599
| 0
| 9.23
| 0
| 0
| 0
| 0
| 0
| 9.57332
| 10.440599
| 27.790657
| 30.331835
| 0
| 16.954736
| 6.040884
| 5.085733
| 1.224679
| 0
| 1.197361
| 0.882015
| 10.051916
| 0
| 0
| 5.017412
| 0.1
| 14
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 2
| 4
| 0
| 4
| 2
| 0
| 0
| 0
| 2
| 4.21469
| 65.018
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=CC=C(C=C1)C2=CC(=S)SS2
|
2,193
| 13.112849
| 13.112849
| 0.038216
| -1.117805
| 0.416018
| 574.711
| 528.343
| 574.314183
| 228
| 0
| 0.313347
| -0.507955
| 0.507955
| 0.313347
| 1.121951
| 1.853659
| 2.512195
| 16.715664
| 9.689577
| 2.595066
| -2.566911
| 2.543894
| -2.620913
| 5.742096
| -0.352068
| 2.878641
| 1.643034
| 1,141.73273
| 30.112155
| 25.345659
| 25.345659
| 19.24684
| 14.691472
| 14.691472
| 12.816937
| 12.816937
| 9.151324
| 9.151324
| 6.587581
| 6.587581
| -2.62
| 578,790,619.885166
| 31.318618
| 12.315732
| 6.73025
| 242.692039
| 33.89737
| 30.137431
| 0
| 5.787111
| 0
| 11.938611
| 9.589074
| 0
| 0
| 0
| 39.827683
| 62.297135
| 18.442694
| 31.153542
| 43.486444
| 11.938611
| 0
| 0
| 17.250803
| 116.374296
| 7.109798
| 41.161189
| 0
| 5.749512
| 0
| 0
| 5.749512
| 0
| 59.46444
| 33.273389
| 17.250803
| 91.734771
| 35.597738
| 0
| 0
| 0
| 120.75
| 41.452611
| 19.802129
| 0
| 42.6349
| 25.02163
| 17.557378
| 6.923737
| 25.308899
| 19.913841
| 20.771212
| 23.684315
| 30.939208
| 0
| 25.983555
| 20.158853
| 1.365852
| -1.630906
| 7.090557
| -0.995482
| 11.761263
| 1.660433
| 0.6875
| 41
| 2
| 9
| 0
| 3
| 3
| 1
| 0
| 1
| 9
| 2
| 9
| 7
| 0
| 2
| 2
| 4
| 5.336
| 150.4976
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 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
| 1
| 0
| 2
| 0
| 0
| 0
| 2
| 5
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1C2CC3(C(CC(=C(O3)CC(=O)OC(CC(=O)O2)C(C)O)C)(C)C)OC1C(C)CCC(C4=CC(=CC=C4)O)OC
|
2,194
| 11.921267
| 11.921267
| 0.082576
| -0.217451
| 0.707269
| 219.24
| 206.136
| 219.089543
| 84
| 0
| 0.259956
| -0.496768
| 0.496768
| 0.259956
| 1.3125
| 2
| 2.5
| 16.465297
| 10.166731
| 2.264879
| -2.129012
| 2.16491
| -2.312202
| 6.05085
| -0.124994
| 2.745787
| 2.16741
| 410.776979
| 11.543606
| 9.10268
| 9.10268
| 7.719545
| 5.208983
| 5.208983
| 3.682584
| 3.682584
| 2.655537
| 2.655537
| 1.752292
| 1.752292
| -1.84
| 6,787.58436
| 10.6703
| 4.34602
| 1.909839
| 93.811648
| 4.736863
| 5.749512
| 0
| 5.90718
| 5.90718
| 0
| 14.488984
| 0
| 0
| 0
| 0
| 30.68629
| 18.52903
| 7.109798
| 14.325937
| 11.814359
| 0
| 4.89991
| 0
| 12.841643
| 13.654554
| 29.82892
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 0
| 30.368823
| 4.794537
| 0
| 23.199632
| 24.265468
| 0
| 0
| 0
| 46.61
| 0
| 9.589074
| 0
| 11.814359
| 24.278541
| 6.420822
| 4.89991
| 31.375266
| 0
| 0
| 4.736863
| 5.003678
| 0
| 24.621187
| 0
| 0.52412
| 0.398398
| 6.778864
| 1.238713
| 0.531444
| 1.570262
| 0.333333
| 16
| 0
| 4
| 0
| 1
| 1
| 1
| 0
| 1
| 3
| 0
| 4
| 2
| 0
| 1
| 1
| 2
| 1.4578
| 58.2715
| 0
| 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
| 2
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=CC=C(C=C1)C(=O)N2CCCC2=O
|
2,195
| 12.309982
| 12.309982
| 0.11966
| -0.705272
| 0.771773
| 252.269
| 240.173
| 252.078644
| 94
| 0
| 0.178348
| -0.496768
| 0.496768
| 0.178348
| 0.842105
| 1.368421
| 1.842105
| 16.465285
| 9.941615
| 2.385243
| -2.076227
| 2.337868
| -2.121083
| 6.292138
| 0.088984
| 2.717884
| 2.032978
| 620.949193
| 13.405413
| 10.420897
| 10.420897
| 9.219545
| 6.035364
| 6.035364
| 4.480258
| 4.480258
| 3.431496
| 3.431496
| 2.442025
| 2.442025
| -2.42
| 35,712.990731
| 11.658106
| 4.354056
| 1.744789
| 110.379024
| 4.736863
| 11.667418
| 11.56649
| 0
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 36.398202
| 17.696186
| 11.126903
| 7.109798
| 14.325937
| 11.56649
| 0
| 0
| 0
| 5.917906
| 7.109798
| 65.221291
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 0
| 18.676287
| 0
| 0
| 32.197335
| 48.530937
| 0
| 0
| 0
| 43.37
| 5.917906
| 9.589074
| 0
| 11.56649
| 22.439866
| 0
| 0
| 55.640734
| 0
| 0
| 4.736863
| 5.077469
| 0
| 24.619963
| 0
| 1.757996
| -0.237038
| 14.034851
| 0
| 0
| 1.580092
| 0.125
| 19
| 0
| 3
| 1
| 0
| 1
| 2
| 0
| 2
| 3
| 0
| 3
| 2
| 0
| 0
| 0
| 3
| 2.858
| 70.838
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=CC=C(C=C1)C2C(=O)C3=CC=CC=C3C2=O
|
2,196
| 12.381417
| 12.381417
| 0.070233
| -0.635711
| 0.809021
| 305.374
| 282.19
| 305.162708
| 120
| 0
| 0.31555
| -0.461722
| 0.461722
| 0.31555
| 1.318182
| 2.045455
| 2.681818
| 16.545195
| 9.979313
| 2.451502
| -2.359884
| 2.359293
| -2.453653
| 5.780722
| -0.155205
| 2.678224
| 1.64594
| 520.65004
| 15.68987
| 12.760067
| 12.760067
| 10.596555
| 7.861094
| 7.861094
| 6.365833
| 6.365833
| 5.048013
| 5.048013
| 3.743198
| 3.743198
| -1.43
| 123,026.891121
| 15.465103
| 6.361787
| 2.885826
| 130.057473
| 14.949918
| 12.021872
| 0
| 0
| 0
| 5.969305
| 9.694447
| 0
| 0
| 0
| 30.331835
| 19.031945
| 24.925325
| 12.710848
| 19.744455
| 5.969305
| 0
| 4.89991
| 0
| 49.471985
| 13.654554
| 35.895287
| 0
| 0
| 0
| 0
| 0
| 0
| 59.028438
| 9.5314
| 0
| 30.743822
| 30.331835
| 0
| 0
| 0
| 70
| 5.917906
| 15.007592
| 0
| 36.867802
| 6.420822
| 18.405095
| 0
| 0
| 37.379507
| 4.89991
| 4.736863
| 5.639547
| 0
| 14.57162
| 19.563615
| 0.769383
| -1.013356
| 9.555141
| 1.655078
| -0.258977
| 2.017947
| 0.588235
| 22
| 2
| 5
| 0
| 2
| 2
| 1
| 0
| 1
| 5
| 2
| 5
| 4
| 0
| 2
| 2
| 3
| 0.9017
| 81.3456
| 0
| 2
| 2
| 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
| 2
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1C2CC(CC1C(C2)O)OC(=O)C(CO)C3=CC=CC=C3
|
2,197
| 11.049143
| 11.049143
| 0.06269
| -0.646159
| 0.776087
| 265.309
| 246.157
| 265.131408
| 104
| 0
| 0.302554
| -0.496768
| 0.496768
| 0.302554
| 1.421053
| 2.105263
| 2.684211
| 16.553488
| 10.013401
| 2.365506
| -2.208925
| 2.186914
| -2.379901
| 5.659249
| -0.150716
| 2.717815
| 2.015423
| 431.577034
| 13.828063
| 11.127624
| 11.127624
| 9.096555
| 6.314834
| 6.314834
| 4.708336
| 4.708336
| 3.2817
| 3.2817
| 2.328775
| 2.328775
| -1.59
| 23,351.467905
| 13.832745
| 6.035379
| 3.453828
| 112.077817
| 19.897042
| 17.957445
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 12.132734
| 24.117007
| 13.468494
| 13.151638
| 19.37479
| 5.969305
| 0
| 5.316789
| 0
| 31.594332
| 13.654554
| 29.82892
| 0
| 5.749512
| 10.053652
| 0
| 5.749512
| 0
| 42.98016
| 15.952222
| 0
| 12.487189
| 24.265468
| 0
| 0
| 0
| 67.79
| 12.207933
| 9.901065
| 0
| 12.011146
| 12.965578
| 11.312963
| 6.923737
| 7.109798
| 24.265468
| 5.316789
| 9.473726
| 10.282043
| 0
| 11.049143
| 12.989135
| 1.101437
| 0.437206
| 7.654755
| -0.439186
| 1.79985
| 1.625616
| 0.5
| 19
| 2
| 5
| 0
| 1
| 1
| 1
| 0
| 1
| 5
| 2
| 5
| 4
| 0
| 1
| 1
| 2
| 0.5021
| 70.0495
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)OC1C(CNC1CC2=CC=C(C=C2)OC)O
|
2,198
| 4.506501
| 4.506501
| 0.83225
| 0.83225
| 0.89982
| 265.36
| 246.208
| 265.157898
| 102
| 0
| 0.116098
| -0.370486
| 0.370486
| 0.116098
| 0.9
| 1.6
| 2.25
| 15.185811
| 10.162448
| 2.123253
| -2.24729
| 2.163938
| -2.344448
| 5.87544
| 0.866084
| 3.016146
| 1.793592
| 563.303692
| 13.62311
| 11.496357
| 11.496357
| 9.915816
| 7.027924
| 7.027924
| 4.932401
| 4.932401
| 3.421753
| 3.421753
| 2.414736
| 2.414736
| -2.29
| 86,237.643763
| 12.729115
| 6.239139
| 3.17717
| 119.512395
| 10.216698
| 5.83562
| 0
| 0
| 0
| 0
| 4.992405
| 0
| 0
| 0
| 48.530937
| 17.696186
| 18.776899
| 13.089513
| 0
| 11.523006
| 0
| 5.316789
| 4.992405
| 6.544756
| 24.534179
| 66.227122
| 0
| 0
| 10.216698
| 5.687386
| 0
| 0
| 25.469889
| 6.544756
| 0
| 5.563451
| 65.656075
| 0
| 0
| 0
| 27.63
| 0
| 0
| 0
| 0
| 0
| 32.014645
| 11.250838
| 0
| 0
| 75.872774
| 0
| 0
| 0
| 6.860159
| 3.350936
| 2.54417
| 1.087763
| 21.076555
| 0
| 3.580418
| 0
| 0.235294
| 20
| 1
| 3
| 0
| 1
| 1
| 2
| 0
| 2
| 3
| 1
| 3
| 5
| 0
| 0
| 0
| 3
| 2.6949
| 84.2387
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C1CN=C(N1)CN(CC2=CC=CC=C2)C3=CC=CC=C3
|
2,199
| 11.428896
| 11.428896
| 0.387685
| -0.876852
| 0.637361
| 222.243
| 212.163
| 222.06808
| 82
| 0
| 0.336454
| -0.477607
| 0.477607
| 0.336454
| 0.823529
| 1.294118
| 1.764706
| 16.36564
| 9.968547
| 2.122093
| -2.069213
| 2.276595
| -1.985604
| 6.15435
| 0.07009
| 2.34987
| 2.606456
| 675.155875
| 11.828063
| 9.051614
| 9.051614
| 8.270857
| 5.409782
| 5.409782
| 3.998991
| 3.998991
| 2.985126
| 2.985126
| 2.24411
| 2.24411
| -2.35
| 11,843.343381
| 9.846331
| 3.594842
| 1.457691
| 98.11543
| 5.106527
| 0
| 0
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 48.530937
| 27.611264
| 0
| 5.563451
| 9.901065
| 27.514202
| 0
| 0
| 0
| 0
| 0
| 60.160755
| 0
| 0
| 0
| 0
| 0
| 0
| 11.075833
| 0
| 0
| 10.357989
| 54.597304
| 0
| 21.544897
| 0
| 37.3
| 5.969305
| 9.901065
| 0
| 0
| 5.563451
| 21.544897
| 0
| 0
| 54.597304
| 0
| 0
| 0
| 0
| 11.428896
| 12.885117
| 0.387685
| -0.876852
| 17.175153
| 0
| 0
| 0
| 0
| 17
| 1
| 2
| 0
| 0
| 0
| 3
| 0
| 3
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 3
| 3.6912
| 68.4133
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C2C(=C1)C=C3C=CC=CC3=C2C(=O)O
|
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