Unnamed: 0
int64 | MaxAbsEStateIndex
float64 | MaxEStateIndex
float64 | MinAbsEStateIndex
float64 | MinEStateIndex
float64 | qed
float64 | MolWt
float64 | HeavyAtomMolWt
float64 | ExactMolWt
float64 | NumValenceElectrons
int64 | NumRadicalElectrons
int64 | MaxPartialCharge
float64 | MinPartialCharge
float64 | MaxAbsPartialCharge
float64 | MinAbsPartialCharge
float64 | FpDensityMorgan1
float64 | FpDensityMorgan2
float64 | FpDensityMorgan3
float64 | BCUT2D_MWHI
float64 | BCUT2D_MWLOW
float64 | BCUT2D_CHGHI
float64 | BCUT2D_CHGLO
float64 | BCUT2D_LOGPHI
float64 | BCUT2D_LOGPLOW
float64 | BCUT2D_MRHI
float64 | BCUT2D_MRLOW
float64 | AvgIpc
float64 | BalabanJ
float64 | BertzCT
float64 | Chi0
float64 | Chi0n
float64 | Chi0v
float64 | Chi1
float64 | Chi1n
float64 | Chi1v
float64 | Chi2n
float64 | Chi2v
float64 | Chi3n
float64 | Chi3v
float64 | Chi4n
float64 | Chi4v
float64 | HallKierAlpha
float64 | Ipc
float64 | Kappa1
float64 | Kappa2
float64 | Kappa3
float64 | LabuteASA
float64 | PEOE_VSA1
float64 | PEOE_VSA10
float64 | PEOE_VSA11
float64 | PEOE_VSA12
float64 | PEOE_VSA13
float64 | PEOE_VSA14
float64 | PEOE_VSA2
float64 | PEOE_VSA3
float64 | PEOE_VSA4
float64 | PEOE_VSA5
float64 | PEOE_VSA6
float64 | PEOE_VSA7
float64 | PEOE_VSA8
float64 | PEOE_VSA9
float64 | SMR_VSA1
float64 | SMR_VSA10
float64 | SMR_VSA2
float64 | SMR_VSA3
float64 | SMR_VSA4
float64 | SMR_VSA5
float64 | SMR_VSA6
float64 | SMR_VSA7
float64 | SMR_VSA8
float64 | SMR_VSA9
float64 | SlogP_VSA1
float64 | SlogP_VSA10
float64 | SlogP_VSA11
float64 | SlogP_VSA12
float64 | SlogP_VSA2
float64 | SlogP_VSA3
float64 | SlogP_VSA4
float64 | SlogP_VSA5
float64 | SlogP_VSA6
float64 | SlogP_VSA7
float64 | SlogP_VSA8
float64 | SlogP_VSA9
float64 | TPSA
float64 | EState_VSA1
float64 | EState_VSA10
float64 | EState_VSA11
float64 | EState_VSA2
float64 | EState_VSA3
float64 | EState_VSA4
float64 | EState_VSA5
float64 | EState_VSA6
float64 | EState_VSA7
float64 | EState_VSA8
float64 | EState_VSA9
float64 | VSA_EState1
float64 | VSA_EState10
float64 | VSA_EState2
float64 | VSA_EState3
float64 | VSA_EState4
float64 | VSA_EState5
float64 | VSA_EState6
float64 | VSA_EState7
float64 | VSA_EState8
float64 | VSA_EState9
float64 | FractionCSP3
float64 | HeavyAtomCount
int64 | NHOHCount
int64 | NOCount
int64 | NumAliphaticCarbocycles
int64 | NumAliphaticHeterocycles
int64 | NumAliphaticRings
int64 | NumAromaticCarbocycles
int64 | NumAromaticHeterocycles
int64 | NumAromaticRings
int64 | NumHAcceptors
int64 | NumHDonors
int64 | NumHeteroatoms
int64 | NumRotatableBonds
int64 | NumSaturatedCarbocycles
int64 | NumSaturatedHeterocycles
int64 | NumSaturatedRings
int64 | RingCount
int64 | MolLogP
float64 | MolMR
float64 | fr_Al_COO
int64 | fr_Al_OH
int64 | fr_Al_OH_noTert
int64 | fr_ArN
int64 | fr_Ar_COO
int64 | fr_Ar_N
int64 | fr_Ar_NH
int64 | fr_Ar_OH
int64 | fr_COO
int64 | fr_COO2
int64 | fr_C_O
int64 | fr_C_O_noCOO
int64 | fr_C_S
int64 | fr_HOCCN
int64 | fr_Imine
int64 | fr_NH0
int64 | fr_NH1
int64 | fr_NH2
int64 | fr_N_O
int64 | fr_Ndealkylation1
int64 | fr_Ndealkylation2
int64 | fr_Nhpyrrole
int64 | fr_SH
int64 | fr_aldehyde
int64 | fr_alkyl_carbamate
int64 | fr_alkyl_halide
int64 | fr_allylic_oxid
int64 | fr_amide
int64 | fr_amidine
int64 | fr_aniline
int64 | fr_aryl_methyl
int64 | fr_azide
int64 | fr_azo
int64 | fr_barbitur
int64 | fr_benzene
int64 | fr_benzodiazepine
int64 | fr_bicyclic
int64 | fr_diazo
int64 | fr_dihydropyridine
int64 | fr_epoxide
int64 | fr_ester
int64 | fr_ether
int64 | fr_furan
int64 | fr_guanido
int64 | fr_halogen
int64 | fr_hdrzine
int64 | fr_hdrzone
int64 | fr_imidazole
int64 | fr_imide
int64 | fr_isocyan
int64 | fr_isothiocyan
int64 | fr_ketone
int64 | fr_ketone_Topliss
int64 | fr_lactam
int64 | fr_lactone
int64 | fr_methoxy
int64 | fr_morpholine
int64 | fr_nitrile
int64 | fr_nitro
int64 | fr_nitro_arom
int64 | fr_nitro_arom_nonortho
int64 | fr_nitroso
int64 | fr_oxazole
int64 | fr_oxime
int64 | fr_para_hydroxylation
int64 | fr_phenol
int64 | fr_phenol_noOrthoHbond
int64 | fr_phos_acid
int64 | fr_phos_ester
int64 | fr_piperdine
int64 | fr_piperzine
int64 | fr_priamide
int64 | fr_prisulfonamd
int64 | fr_pyridine
int64 | fr_quatN
int64 | fr_sulfide
int64 | fr_sulfonamd
int64 | fr_sulfone
int64 | fr_term_acetylene
int64 | fr_tetrazole
int64 | fr_thiazole
int64 | fr_thiocyan
int64 | fr_thiophene
int64 | fr_unbrch_alkane
int64 | fr_urea
int64 | SMILE
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3,800
| 4.969343
| 4.969343
| 0.821047
| 0.821047
| 0.812631
| 307.401
| 286.233
| 307.179696
| 118
| 0
| 0.155927
| -0.353469
| 0.353469
| 0.155927
| 1.086957
| 1.913043
| 2.73913
| 15.28101
| 10.070139
| 2.237741
| -2.3446
| 2.332009
| -2.469906
| 6.071025
| 0.215602
| 2.720448
| 1.838165
| 759.757304
| 15.81119
| 13.581383
| 13.581383
| 11.20351
| 8.058126
| 8.058126
| 6.270907
| 6.270907
| 4.484624
| 4.484624
| 3.096628
| 3.096628
| -2.4
| 296,082.670339
| 14.208733
| 5.664085
| 2.679585
| 136.21593
| 15.116608
| 11.523006
| 5.817863
| 0
| 0
| 0
| 0
| 9.976383
| 0
| 0
| 11.629819
| 38.236877
| 37.939321
| 5.687386
| 0
| 23.028255
| 0
| 14.783798
| 4.992405
| 6.923737
| 38.543486
| 47.655582
| 0
| 0
| 5.316789
| 17.192635
| 0
| 0
| 53.846115
| 0
| 6.923737
| 11.126903
| 41.521084
| 0
| 0
| 0
| 43.76
| 0
| 0
| 0
| 0
| 0
| 54.770732
| 5.563451
| 6.196844
| 12.132734
| 52.271097
| 4.992405
| 0
| 0
| 14.167322
| 3.445265
| 4.374866
| 1.872945
| 10.420403
| 1.801651
| 6.24581
| 2.171739
| 0.333333
| 23
| 1
| 5
| 0
| 2
| 2
| 1
| 1
| 2
| 5
| 1
| 5
| 0
| 0
| 1
| 1
| 4
| 2.77272
| 93.9657
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 4
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 1
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CC2=C(C=C1)NC3=C(C=CC=N3)N=C2N4CCN(CC4)C
|
3,801
| 11.502006
| 11.502006
| 0.012906
| -0.515231
| 0.754601
| 225.631
| 217.567
| 225.019271
| 78
| 0
| 0.346194
| -0.467311
| 0.467311
| 0.346194
| 1.4
| 2.133333
| 2.8
| 35.495692
| 10.148536
| 2.117018
| -2.03869
| 2.303147
| -2.020808
| 6.361433
| 0.289385
| 2.229679
| 2.931822
| 576.624589
| 10.999636
| 7.91211
| 8.668039
| 7.130229
| 4.190436
| 4.568401
| 3.000105
| 3.378069
| 2.050012
| 2.407915
| 1.347353
| 1.627874
| -1.68
| 2,789.328546
| 9.859153
| 3.473195
| 1.526308
| 90.201051
| 14.887681
| 5.022633
| 0
| 0
| 0
| 11.571894
| 0
| 4.794537
| 0
| 0
| 17.667307
| 12.132734
| 11.07361
| 12.496022
| 9.154014
| 28.060775
| 0
| 0
| 0
| 0
| 12.843465
| 33.641858
| 0
| 5.946308
| 16.096117
| 5.687386
| 5.946308
| 11.60094
| 7.109798
| 0
| 0
| 0
| 27.410789
| 5.022633
| 10.772448
| 0
| 65.46
| 5.625586
| 4.794537
| 0
| 10.968941
| 16.459835
| 0
| 13.176165
| 12.132734
| 0
| 0
| 26.488621
| 9.694464
| 5.967576
| 11.502006
| 1.186914
| 5.52571
| 0.012906
| 4.839306
| 0
| 0
| 1.38223
| 0.1
| 15
| 2
| 4
| 0
| 0
| 0
| 1
| 1
| 2
| 4
| 1
| 5
| 1
| 0
| 0
| 0
| 2
| 2.0372
| 58.4584
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=C(C2=C(C=C(C=C2)N)C(=O)O1)Cl
|
3,802
| 13.245758
| 13.245758
| 0.046045
| -1.501279
| 0.146937
| 828.006
| 758.454
| 827.466721
| 332
| 0
| 0.309436
| -0.462225
| 0.462225
| 0.309436
| 1.017241
| 1.706897
| 2.293103
| 16.737009
| 9.821456
| 2.526424
| -2.50033
| 2.375626
| -2.655808
| 5.716716
| -0.344004
| 3.094463
| 1.975407
| 1,385.856977
| 43.482034
| 36.05483
| 36.05483
| 27.178886
| 20.410758
| 20.410758
| 16.963858
| 16.963858
| 10.917076
| 10.917076
| 8.078441
| 8.078441
| -2.8
| 846,276,968,733.4521
| 49.561631
| 22.702773
| 14.154405
| 343.002163
| 62.908933
| 42.407043
| 18.68402
| 0
| 0
| 17.907916
| 14.383612
| 0
| 0
| 0
| 45.075292
| 65.964833
| 39.716821
| 36.878528
| 72.392635
| 24.194076
| 0
| 4.89991
| 17.753718
| 179.177436
| 21.205142
| 24.30408
| 0
| 0
| 0
| 0
| 0
| 0
| 150.881319
| 57.073052
| 17.753718
| 93.914827
| 24.30408
| 0
| 0
| 0
| 206.05
| 121.427159
| 34.497731
| 0
| 31.601193
| 12.706982
| 0
| 14.033535
| 70.994283
| 20.771212
| 0
| 37.894904
| 48.55259
| 0
| 52.264111
| 34.601268
| -1.501279
| -2.818155
| -0.781873
| -4.105944
| 13.517361
| 4.855254
| 0.809524
| 58
| 3
| 16
| 0
| 3
| 3
| 0
| 0
| 0
| 16
| 3
| 16
| 12
| 0
| 2
| 2
| 3
| 3.0134
| 209.8514
| 0
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 8
| 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
|
CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)OC(=O)C)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)O
|
3,803
| 13.36151
| 13.36151
| 0.057245
| -1.514871
| 0.143538
| 884.07
| 810.486
| 883.492935
| 354
| 0
| 0.309436
| -0.462225
| 0.462225
| 0.309436
| 0.983871
| 1.677419
| 2.258065
| 16.73726
| 9.820396
| 2.527289
| -2.500393
| 2.378063
| -2.655823
| 5.718158
| -0.344006
| 3.153246
| 2.034054
| 1,515.925919
| 46.473598
| 38.63122
| 38.63122
| 29.110738
| 21.85717
| 21.85717
| 17.781294
| 17.781294
| 11.443608
| 11.443608
| 8.459361
| 8.459361
| -3.29
| 5,460,290,510,892.355
| 53.051023
| 24.684935
| 15.456663
| 366.577823
| 62.539268
| 48.51101
| 18.68402
| 0
| 0
| 23.877221
| 19.178149
| 0
| 0
| 0
| 45.923009
| 72.040853
| 46.137643
| 30.774562
| 76.817507
| 30.163382
| 0
| 4.89991
| 17.753718
| 192.521995
| 21.205142
| 24.30408
| 0
| 0
| 0
| 0
| 0
| 0
| 151.744097
| 66.604453
| 17.753718
| 107.259386
| 24.30408
| 0
| 0
| 0
| 212.12
| 127.396464
| 34.185741
| 0
| 38.022014
| 12.706982
| 0
| 14.033535
| 71.842
| 26.847232
| 0
| 42.631767
| 54.73278
| 0
| 65.34156
| 23.676653
| -1.514871
| -3.311958
| -0.804082
| -3.94596
| 15.230868
| 4.84501
| 0.8
| 62
| 2
| 17
| 0
| 3
| 3
| 0
| 0
| 0
| 17
| 2
| 17
| 14
| 0
| 2
| 2
| 3
| 3.9743
| 224.0156
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 5
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 9
| 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
|
CCC(=O)OC1C=CC=CCC(OC(=O)CC(C(C(C(CC1C)CC=O)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)OC)OC(=O)C)C
|
3,804
| 11.25287
| 11.25287
| 0.106481
| -0.326204
| 0.645014
| 174.155
| 168.107
| 174.031694
| 64
| 0
| 0.189942
| -0.507159
| 0.507159
| 0.189942
| 1
| 1.692308
| 2.384615
| 16.256534
| 9.940888
| 2.208908
| -2.08702
| 2.246714
| -2.106529
| 6.225941
| 0.099146
| 2.115775
| 2.756961
| 429.796041
| 9.422285
| 6.650462
| 6.650462
| 6.198377
| 3.786556
| 3.786556
| 2.761534
| 2.761534
| 1.940405
| 1.940405
| 1.328902
| 1.328902
| -1.9
| 1,095.971242
| 7.733836
| 2.552978
| 1.051826
| 74.313015
| 5.106527
| 5.749512
| 11.56649
| 0
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 12.132734
| 18.218407
| 5.563451
| 5.563451
| 14.695602
| 11.56649
| 0
| 0
| 0
| 0
| 0
| 41.478044
| 0
| 5.749512
| 0
| 0
| 5.749512
| 0
| 16.673017
| 0
| 0
| 20.715977
| 30.351141
| 0
| 0
| 0
| 54.37
| 0
| 14.695602
| 0
| 28.442905
| 0
| 0
| 24.284774
| 6.066367
| 0
| 0
| 0
| 0
| 0
| 22.486019
| 9.337593
| 0.377315
| -0.709815
| 4.458796
| 2.383426
| 0
| 0
| 0
| 13
| 1
| 3
| 1
| 0
| 1
| 1
| 0
| 1
| 3
| 1
| 3
| 0
| 0
| 0
| 0
| 2
| 1.3274
| 45.9078
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC2=C(C(=O)C=CC2=O)C(=C1)O
|
3,805
| 17.013396
| 17.013396
| 0.008412
| -2.302242
| 0.009033
| 2,320.527
| 2,145.135
| 2,319.09203
| 924
| 0
| 0.333351
| -0.458423
| 0.458423
| 0.333351
| 0.347826
| 0.751553
| 1.291925
| 16.816271
| 9.30692
| 2.762725
| -2.739031
| 2.778188
| -2.719246
| 5.88287
| -0.390549
| 0.772405
| 0.691202
| 4,928.577322
| 118.460821
| 93.141096
| 93.141096
| 75.441361
| 55.870284
| 55.870284
| 49.38913
| 49.38913
| 38.351322
| 38.351322
| 27.853599
| 27.853599
| -4.51
| 16,716,684,567,854,238,000,000,000,000,000,000,000,000,000,000,000,000,000,000
| 130.164842
| 51.481001
| 25.30324
| 931.163284
| 247.193752
| 206.845881
| 68.818173
| 6.290027
| 0
| 17.907916
| 4.794537
| 9.589074
| 0
| 13.157871
| 72.770241
| 177.771343
| 22.982021
| 87.467192
| 261.577364
| 17.907916
| 0
| 0
| 56.161567
| 511.69173
| 39.641292
| 48.608161
| 0
| 0
| 0
| 0
| 0
| 0
| 524.896966
| 118.594597
| 56.161567
| 187.326739
| 48.608161
| 0
| 0
| 0
| 820.71
| 432.660775
| 147.777304
| 9.589074
| 67.927773
| 32.104108
| 0
| 53.694463
| 25.999515
| 27.694949
| 33.929083
| 104.210985
| 135.231601
| 0
| 45.908836
| 314.640314
| -8.967377
| -4.937296
| 0
| -80.675839
| 28.966428
| 0
| 0.898148
| 161
| 28
| 53
| 5
| 10
| 15
| 0
| 0
| 0
| 53
| 28
| 53
| 37
| 5
| 10
| 15
| 15
| -7.2512
| 539.1184
| 0
| 28
| 28
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 0
| 0
| 0
| 3
| 22
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1C(C(C(C(O1)OC(C)(CCC=C(C)C(=O)OC2C(OC(C(C2O)O)OC(C)(CCC=C(C)C(=O)OC3CC4(C(CC3(C)C)C5CCC6C7(CCC(C(C7CCC6(C5(CC4O)C)C)(C)C)OC8C(C(C(C(O8)COC9C(C(C(C(O9)C)O)O)OC1C(C(C(CO1)O)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C(=O)OC1C(C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)C)OC1C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C=C)C)C=C)O)O)O
|
3,806
| 16.886614
| 16.886614
| 0.052684
| -2.274173
| 0.009423
| 2,158.386
| 1,993.074
| 2,157.039207
| 860
| 0
| 0.333351
| -0.458423
| 0.458423
| 0.333351
| 0.373333
| 0.8
| 1.373333
| 16.80686
| 9.30692
| 2.759696
| -2.738987
| 2.777123
| -2.71892
| 5.882719
| -0.390519
| 0.693843
| 0.702736
| 4,573.562719
| 110.45275
| 87.389101
| 87.389101
| 70.204979
| 52.353268
| 52.353268
| 46.581747
| 46.581747
| 36.235527
| 36.235527
| 26.388073
| 26.388073
| -4.31
| 33,761,547,855,189,516,000,000,000,000,000,000,000,000,000,000,000,000
| 121.117711
| 47.535447
| 23.254967
| 869.369671
| 222.400444
| 182.430016
| 62.528147
| 6.290027
| 0
| 17.907916
| 4.794537
| 9.589074
| 0
| 13.157871
| 72.770241
| 177.771343
| 22.982021
| 80.86031
| 236.784055
| 17.907916
| 0
| 0
| 56.161567
| 480.985838
| 33.03441
| 48.608161
| 0
| 0
| 0
| 0
| 0
| 0
| 472.264609
| 109.120871
| 56.161567
| 187.326739
| 48.608161
| 0
| 0
| 0
| 741.56
| 395.348001
| 132.457722
| 9.589074
| 61.506951
| 38.52493
| 0
| 53.694463
| 25.999515
| 13.847474
| 47.776557
| 94.737259
| 122.125993
| 0
| 45.649526
| 279.795759
| -8.342596
| -4.514061
| 0
| -68.178894
| 30.464272
| 0
| 0.892157
| 150
| 25
| 48
| 5
| 9
| 14
| 0
| 0
| 0
| 48
| 25
| 48
| 34
| 5
| 9
| 14
| 14
| -5.0754
| 506.485
| 0
| 25
| 25
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 0
| 0
| 0
| 3
| 20
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1C(C(C(C(O1)OC(C)(CCC=C(C)C(=O)OC2C(OC(C(C2O)O)OC(C)(CCC=C(C)C(=O)OC3CC4(C(CC3(C)C)C5CCC6C7(CCC(C(C7CCC6(C5(CC4O)C)C)(C)C)OC8C(C(C(C(O8)COC9C(C(C(C(O9)C)O)O)OC1C(C(C(CO1)O)O)O)O)O)O)C)C(=O)OC1C(C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)C)OC1C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C=C)C)C=C)O)O)O
|
3,807
| 11.765394
| 11.765394
| 0.171562
| -0.454088
| 0.402931
| 265.313
| 246.161
| 265.142641
| 104
| 0
| 0.250781
| -0.377661
| 0.377661
| 0.250781
| 1.210526
| 1.842105
| 2.368421
| 16.466921
| 10.155572
| 2.054758
| -2.121725
| 2.114794
| -2.260066
| 5.940456
| -0.128773
| 2.426033
| 2.389031
| 429.264512
| 14.250712
| 11.141645
| 11.141645
| 9.040913
| 6.028363
| 6.028363
| 4.335735
| 4.335735
| 2.636764
| 2.636764
| 1.519776
| 1.519776
| -2.08
| 15,468.383313
| 14.979102
| 7.375638
| 4.967358
| 111.916872
| 10.216698
| 0
| 0
| 5.90718
| 5.90718
| 0
| 14.796327
| 5.480097
| 0
| 0
| 0
| 30.68629
| 38.31176
| 0
| 14.796327
| 17.501746
| 0
| 10.796885
| 0
| 12.841643
| 25.54001
| 29.82892
| 0
| 0
| 15.696795
| 5.687386
| 0
| 0
| 37.661713
| 4.794537
| 0
| 23.199632
| 24.265468
| 0
| 0
| 0
| 81.67
| 5.90718
| 9.589074
| 0
| 12.328001
| 18.52903
| 5.687386
| 0
| 17.612831
| 31.127988
| 5.316789
| 5.207253
| 0
| 0
| 24.468252
| 11.014133
| 3.15026
| -0.62565
| 7.248448
| 0.657006
| 0.390561
| 3.863658
| 0.384615
| 19
| 3
| 6
| 0
| 0
| 0
| 1
| 0
| 1
| 4
| 3
| 6
| 6
| 0
| 0
| 0
| 1
| 0.768
| 72.2654
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CN(C)C1=CC=C(C=C1)C(=O)NCCCC(=O)NO
|
3,808
| 11.835026
| 11.835026
| 0.123226
| -0.406851
| 0.397248
| 279.34
| 258.172
| 279.158292
| 110
| 0
| 0.250781
| -0.377661
| 0.377661
| 0.250781
| 1.15
| 1.8
| 2.35
| 16.466918
| 10.151048
| 2.051401
| -2.122034
| 2.115459
| -2.247153
| 5.940101
| -0.128802
| 2.459734
| 2.30302
| 443.48228
| 14.957819
| 11.848752
| 11.848752
| 9.540913
| 6.528363
| 6.528363
| 4.689289
| 4.689289
| 2.886764
| 2.886764
| 1.681388
| 1.681388
| -2.08
| 25,354.934325
| 15.975804
| 8.16314
| 5.274857
| 118.281815
| 10.216698
| 0
| 0
| 5.90718
| 5.90718
| 0
| 14.796327
| 5.480097
| 0
| 0
| 0
| 37.107112
| 38.31176
| 0
| 14.796327
| 17.501746
| 0
| 10.796885
| 0
| 19.262465
| 25.54001
| 29.82892
| 0
| 0
| 15.696795
| 5.687386
| 0
| 0
| 37.661713
| 4.794537
| 0
| 29.620454
| 24.265468
| 0
| 0
| 0
| 81.67
| 5.90718
| 9.589074
| 0
| 12.328001
| 24.949851
| 5.687386
| 0
| 17.612831
| 31.127988
| 5.316789
| 5.207253
| 0
| 0
| 24.565961
| 11.109501
| 3.227613
| -0.530077
| 7.342007
| 1.560599
| 0.506919
| 3.884144
| 0.428571
| 20
| 3
| 6
| 0
| 0
| 0
| 1
| 0
| 1
| 4
| 3
| 6
| 7
| 0
| 0
| 0
| 1
| 1.1581
| 76.8824
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CN(C)C1=CC=C(C=C1)C(=O)NCCCCC(=O)NO
|
3,809
| 11.891183
| 11.891183
| 0.089438
| -0.374984
| 0.385722
| 293.367
| 270.183
| 293.173942
| 116
| 0
| 0.250781
| -0.377661
| 0.377661
| 0.250781
| 1.095238
| 1.761905
| 2.333333
| 16.466918
| 10.141295
| 2.049392
| -2.12221
| 2.116181
| -2.242231
| 5.940031
| -0.128818
| 2.497031
| 2.228952
| 457.736576
| 15.664926
| 12.555859
| 12.555859
| 10.040913
| 7.028363
| 7.028363
| 5.042842
| 5.042842
| 3.136764
| 3.136764
| 1.858164
| 1.858164
| -2.08
| 41,660.462163
| 16.972854
| 8.966364
| 6.267207
| 124.646757
| 10.216698
| 0
| 0
| 5.90718
| 5.90718
| 0
| 14.796327
| 5.480097
| 0
| 0
| 6.420822
| 37.107112
| 38.31176
| 0
| 14.796327
| 17.501746
| 0
| 10.796885
| 0
| 25.683286
| 25.54001
| 29.82892
| 0
| 0
| 15.696795
| 5.687386
| 0
| 0
| 37.661713
| 4.794537
| 0
| 36.041275
| 24.265468
| 0
| 0
| 0
| 81.67
| 0
| 9.589074
| 0
| 11.814359
| 24.949851
| 18.52903
| 0
| 17.612831
| 31.127988
| 5.316789
| 5.207253
| 0
| 0
| 24.646396
| 11.177778
| 3.284747
| -0.464421
| 7.414021
| 2.628707
| 0.578382
| 3.901057
| 0.466667
| 21
| 3
| 6
| 0
| 0
| 0
| 1
| 0
| 1
| 4
| 3
| 6
| 8
| 0
| 0
| 0
| 1
| 1.5482
| 81.4994
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CN(C)C1=CC=C(C=C1)C(=O)NCCCCCC(=O)NO
|
3,810
| 11.976221
| 11.976221
| 0.046368
| -0.335603
| 0.35085
| 321.421
| 294.205
| 321.205242
| 128
| 0
| 0.250781
| -0.377661
| 0.377661
| 0.250781
| 1
| 1.608696
| 2.217391
| 16.46692
| 10.106036
| 2.047528
| -2.122377
| 2.118003
| -2.240083
| 5.940014
| -0.128819
| 2.56266
| 2.109531
| 486.361889
| 17.07914
| 13.970072
| 13.970072
| 11.040913
| 8.028363
| 8.028363
| 5.749949
| 5.749949
| 3.636764
| 3.636764
| 2.211718
| 2.211718
| -2.08
| 111,926.731117
| 18.967801
| 10.613573
| 7.648368
| 137.376641
| 10.216698
| 0
| 0
| 5.90718
| 5.90718
| 0
| 14.796327
| 5.480097
| 0
| 0
| 19.262465
| 37.107112
| 38.31176
| 0
| 14.796327
| 17.501746
| 0
| 10.796885
| 0
| 38.52493
| 25.54001
| 29.82892
| 0
| 0
| 15.696795
| 5.687386
| 0
| 0
| 37.661713
| 4.794537
| 0
| 48.882918
| 24.265468
| 0
| 0
| 0
| 81.67
| 0
| 9.589074
| 0
| 11.814359
| 18.52903
| 37.791494
| 0
| 5.480097
| 43.260722
| 5.316789
| 5.207253
| 0
| 0
| 24.771856
| 11.269697
| 3.362666
| -0.381971
| 7.5165
| 5.042599
| 0.658126
| 3.927192
| 0.529412
| 23
| 3
| 6
| 0
| 0
| 0
| 1
| 0
| 1
| 4
| 3
| 6
| 10
| 0
| 0
| 0
| 1
| 2.3284
| 90.7334
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CN(C)C1=CC=C(C=C1)C(=O)NCCCCCCCC(=O)NO
|
3,811
| 13.217487
| 13.217487
| 0.014553
| -1.926976
| 0.367167
| 467.481
| 446.313
| 467.148121
| 174
| 0
| 0.342689
| -0.46674
| 0.46674
| 0.342689
| 1.085714
| 1.771429
| 2.514286
| 16.589413
| 9.884651
| 2.654072
| -2.371408
| 2.572334
| -2.558185
| 6.306146
| -0.20221
| 3.554546
| 1.733526
| 1,831.44218
| 23.852642
| 19.085
| 19.085
| 16.903832
| 11.683896
| 11.683896
| 9.83452
| 9.83452
| 8.356669
| 8.356669
| 6.890726
| 6.890726
| -3.88
| 242,872,642.895797
| 19.4287
| 5.842141
| 1.894608
| 198.157541
| 29.031241
| 6.227901
| 5.724986
| 5.601051
| 5.90718
| 5.969305
| 4.794537
| 4.794537
| 0
| 0
| 36.398202
| 24.619923
| 34.510475
| 34.740052
| 24.169328
| 55.488185
| 0
| 14.450988
| 0
| 37.443253
| 7.109798
| 59.65784
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 38.82806
| 26.538005
| 0
| 35.4939
| 48.530937
| 0
| 43.6117
| 0
| 94.72
| 23.523243
| 14.695602
| 0
| 12.328001
| 12.108208
| 49.175151
| 7.109798
| 6.923737
| 53.098036
| 9.883888
| 9.473726
| 15.801445
| 0
| 26.347629
| 18.700922
| 1.688635
| -0.822382
| 15.793032
| -0.628154
| 2.169924
| 1.282282
| 0.259259
| 35
| 2
| 8
| 0
| 3
| 3
| 3
| 2
| 5
| 7
| 2
| 8
| 1
| 0
| 1
| 1
| 8
| 3.6551
| 128.969
| 0
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 13
| 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
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC12C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)(C(=O)OC)O
|
3,812
| 13.162104
| 13.162104
| 0.110915
| -2.157878
| 0.359928
| 453.454
| 434.302
| 453.132471
| 168
| 0
| 0.34053
| -0.47897
| 0.47897
| 0.34053
| 1.058824
| 1.735294
| 2.470588
| 16.572836
| 9.885962
| 2.649737
| -2.363569
| 2.570208
| -2.55309
| 6.306086
| -0.199618
| 3.509336
| 1.767047
| 1,814.054766
| 23.145535
| 18.123965
| 18.123965
| 16.365828
| 11.29513
| 11.29513
| 9.648091
| 9.648091
| 8.187389
| 8.187389
| 6.734897
| 6.734897
| -3.88
| 141,122,009.284758
| 18.536246
| 5.429917
| 1.705541
| 191.473288
| 29.400906
| 6.227901
| 5.724986
| 5.601051
| 5.90718
| 5.969305
| 4.794537
| 4.794537
| 0
| 0
| 36.398202
| 24.619923
| 34.510475
| 27.630254
| 24.538992
| 55.488185
| 0
| 14.450988
| 0
| 37.443253
| 0
| 59.65784
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 36.82479
| 21.801142
| 0
| 35.4939
| 48.530937
| 0
| 43.6117
| 0
| 105.72
| 23.523243
| 19.802129
| 0
| 12.328001
| 12.108208
| 49.175151
| 0
| 6.923737
| 57.665136
| 5.316789
| 4.736863
| 10.382519
| 0
| 25.701967
| 28.423934
| 1.052096
| -1.43259
| 15.507232
| -0.845886
| 2.04406
| 0
| 0.230769
| 34
| 3
| 8
| 0
| 3
| 3
| 3
| 2
| 5
| 6
| 3
| 8
| 1
| 0
| 1
| 1
| 8
| 3.5667
| 124.5888
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 13
| 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
|
CC12C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)(C(=O)O)O
|
3,813
| 12.587582
| 12.587582
| 0.020309
| 0.020309
| 0.394236
| 311.344
| 298.24
| 311.105862
| 114
| 0
| 0.252133
| -0.352782
| 0.352782
| 0.252133
| 0.75
| 1.333333
| 2.041667
| 16.14981
| 9.969491
| 2.284488
| -2.033187
| 2.410942
| -2.120813
| 6.295539
| 0.096697
| 3.27038
| 2.014347
| 1,322.998749
| 15.836134
| 12.734157
| 12.734157
| 11.8265
| 8.065931
| 8.065931
| 6.377398
| 6.377398
| 5.168481
| 5.168481
| 4.192333
| 4.192333
| -3.27
| 1,152,606.325718
| 12.189163
| 3.974714
| 1.283492
| 136.011819
| 15.284746
| 0
| 0
| 0
| 5.90718
| 0
| 4.794537
| 0
| 0
| 0
| 36.398202
| 17.696186
| 39.123055
| 16.596853
| 4.794537
| 49.518879
| 0
| 15.284746
| 0
| 6.544756
| 0
| 59.65784
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 15.875137
| 6.544756
| 0
| 15.92144
| 48.530937
| 0
| 43.6117
| 0
| 60.68
| 0
| 4.794537
| 0
| 5.90718
| 6.544756
| 49.352378
| 5.386224
| 0
| 24.265468
| 39.550214
| 0
| 0
| 0
| 19.66471
| 7.451186
| 6.167609
| 0.020309
| 16.44424
| 0
| 0.585279
| 0
| 0.05
| 24
| 3
| 4
| 0
| 1
| 1
| 3
| 2
| 5
| 1
| 3
| 4
| 0
| 0
| 0
| 0
| 6
| 4.199
| 96.3376
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 10
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C2=C3C4=CC=CC=C4NC3=C5C(=C2C(=O)N1)C6=CC=CC=C6N5
|
3,814
| 10.876535
| 10.876535
| 0.067407
| -0.99537
| 0.585571
| 213.233
| 198.113
| 213.100108
| 84
| 0
| 0.320523
| -0.481222
| 0.481222
| 0.320523
| 1.466667
| 2.066667
| 2.466667
| 16.371366
| 9.837063
| 2.407844
| -2.193262
| 2.301952
| -2.364006
| 5.762324
| -0.141762
| 2.460124
| 2.816816
| 277.797514
| 11.585422
| 8.564295
| 8.564295
| 6.930428
| 4.765311
| 4.765311
| 3.93872
| 3.93872
| 2.81201
| 2.81201
| 2.060861
| 2.060861
| -1.36
| 1,945.958447
| 11.713314
| 4.439868
| 2.560563
| 87.78967
| 15.529843
| 6.041841
| 0
| 0
| 0
| 11.938611
| 9.589074
| 0
| 0
| 0
| 12.15204
| 12.841643
| 12.462662
| 6.420822
| 19.802129
| 11.938611
| 0
| 5.316789
| 11.835812
| 19.3864
| 6.544756
| 12.15204
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 34.738263
| 9.589074
| 11.835812
| 13.344559
| 12.15204
| 0
| 0
| 0
| 86.63
| 23.898357
| 9.589074
| 0
| 12.338728
| 6.544756
| 5.573105
| 0
| 6.923737
| 0
| 11.895724
| 10.213055
| 0
| 0
| 21.517747
| 20.452861
| 0.831019
| -2.438981
| -0.775185
| -0.137407
| 6.049948
| 0
| 0.6
| 15
| 3
| 5
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 3
| 5
| 4
| 0
| 1
| 1
| 1
| 0.326
| 53.4733
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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)C1CNC(C1CC(=O)O)C(=O)O
|
3,815
| 13.824468
| 13.824468
| 0.11745
| -0.991527
| 0.199874
| 628.814
| 580.43
| 628.362471
| 246
| 0
| 0.317595
| -0.483229
| 0.483229
| 0.317595
| 0.891304
| 1.5
| 2.086957
| 16.483361
| 9.924264
| 2.35294
| -2.369978
| 2.223602
| -2.59232
| 5.87485
| -0.128246
| 3.021067
| 1.521525
| 1,411.939987
| 33.053467
| 27.369473
| 27.369473
| 22.117101
| 16.211388
| 16.211388
| 12.539353
| 12.539353
| 8.411736
| 8.411736
| 6.11593
| 6.11593
| -4.37
| 11,848,943,881.17616
| 34.50216
| 16.800052
| 9.813283
| 272.275426
| 30.693666
| 11.791353
| 6.606882
| 5.90718
| 5.90718
| 6.031115
| 9.589074
| 4.794537
| 0
| 0
| 92.710246
| 67.702473
| 19.131354
| 12.145807
| 24.227002
| 17.845474
| 0
| 20.850276
| 5.917906
| 77.607724
| 19.696395
| 101.116578
| 0
| 5.749512
| 20.687229
| 4.794537
| 5.749512
| 0
| 71.777795
| 22.430718
| 19.76538
| 48.942924
| 78.862772
| 0
| 0
| 0
| 120
| 24.229489
| 19.490139
| 0
| 36.791084
| 31.680668
| 28.674628
| 0
| 4.89991
| 106.557721
| 15.950366
| 4.736863
| 5.900001
| 0
| 41.328348
| 20.735019
| 3.842043
| -0.049276
| 23.279468
| 0.831498
| 8.6329
| 0
| 0.432432
| 46
| 4
| 9
| 0
| 1
| 1
| 3
| 0
| 3
| 5
| 4
| 9
| 15
| 0
| 1
| 1
| 4
| 4.32814
| 179.5359
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 1
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 2
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
|
CC1=C(C(=CC=C1)C)OCC(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)C(C(C)C)N4CCCNC4=O)O
|
3,816
| 10.078415
| 10.078415
| 0.196632
| -0.596293
| 0.651644
| 317.385
| 294.201
| 317.162708
| 124
| 0
| 0.160487
| -0.507967
| 0.507967
| 0.160487
| 1
| 1.695652
| 2.347826
| 16.507822
| 10.0934
| 2.074319
| -2.129207
| 2.271117
| -2.232968
| 5.424839
| 0.174799
| 2.584564
| 1.795848
| 612.918692
| 16.65649
| 13.451046
| 13.451046
| 11.13456
| 7.523535
| 7.523535
| 5.25079
| 5.25079
| 3.653952
| 3.653952
| 2.321968
| 2.321968
| -2.24
| 160,470.431382
| 17.119199
| 8.407654
| 4.873914
| 136.04357
| 25.003569
| 5.749512
| 11.499024
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 18.199101
| 48.357949
| 6.544756
| 20.323561
| 19.686781
| 0
| 0
| 5.316789
| 0
| 12.524788
| 27.309108
| 53.591472
| 0
| 17.248535
| 14.790515
| 0
| 17.248535
| 0
| 37.522163
| 6.420822
| 0
| 17.230869
| 42.464569
| 0
| 0
| 0
| 70.95
| 6.103966
| 10.213055
| 0
| 5.749512
| 18.04378
| 24.092481
| 0
| 38.485063
| 18.199101
| 5.316789
| 9.473726
| 10.497263
| 0
| 0
| 22.548986
| 1.912676
| 1.628196
| 12.422829
| 0.225782
| 1.197115
| 3.23382
| 0.333333
| 23
| 3
| 5
| 0
| 0
| 0
| 2
| 0
| 2
| 5
| 3
| 5
| 8
| 0
| 0
| 0
| 2
| 2.2751
| 89.1863
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
COC1=C(C=C(C=C1)CCNCC(C2=CC=C(C=C2)O)O)OC
|
3,817
| 13.18167
| 13.18167
| 0.092787
| -1.311875
| 0.52987
| 350.455
| 320.215
| 350.209324
| 140
| 0
| 0.169814
| -0.395673
| 0.395673
| 0.169814
| 1.08
| 1.76
| 2.4
| 16.297324
| 9.384559
| 2.756157
| -2.664241
| 2.704271
| -2.713444
| 6.041289
| -0.266647
| 2.678207
| 1.936225
| 627.576053
| 18.361443
| 15.110952
| 15.110952
| 11.651607
| 9.539585
| 9.539585
| 9.586268
| 9.586268
| 8.553578
| 8.553578
| 7.348811
| 7.348811
| -0.75
| 390,431.650266
| 17.653249
| 5.155602
| 1.759316
| 148.298681
| 20.42611
| 0
| 5.783245
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 20.42641
| 54.928015
| 11.332897
| 30.333772
| 25.220647
| 5.783245
| 0
| 0
| 33.99869
| 64.263482
| 6.606882
| 12.15204
| 0
| 0
| 0
| 0
| 0
| 0
| 51.128136
| 4.794537
| 33.99869
| 45.951583
| 12.15204
| 0
| 0
| 0
| 97.99
| 35.059786
| 25.220647
| 0
| 29.640929
| 31.256391
| 6.420822
| 0
| 0
| 0
| 20.42641
| 0
| 0
| 0
| 13.18167
| 43.6669
| -1.906094
| -1.071846
| 0
| 0.290934
| 7.921769
| 0
| 0.85
| 25
| 4
| 5
| 4
| 0
| 4
| 0
| 0
| 0
| 5
| 4
| 5
| 1
| 4
| 0
| 4
| 4
| 1.0392
| 91.4552
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1(CCC(C2(C1CC(C34C2CCC(C3O)C(=C)C4=O)O)CO)O)C
|
3,818
| 12.098382
| 12.098382
| 0.02507
| 0.02507
| 0.641661
| 327.181
| 316.093
| 326.005475
| 98
| 0
| 0.228418
| -0.354218
| 0.354218
| 0.228418
| 1.1
| 1.95
| 2.85
| 79.918731
| 10.031968
| 2.218415
| -2.051141
| 2.373397
| -2.119571
| 9.103023
| -0.115063
| 2.702817
| 2.1018
| 850.8042
| 13.68987
| 10.534771
| 12.120768
| 9.720347
| 6.415597
| 7.208596
| 4.938996
| 5.854671
| 3.676005
| 4.169257
| 2.798516
| 3.159602
| -2.07
| 67,002.841805
| 11.73156
| 4.213963
| 1.683226
| 123.682307
| 10.300767
| 0
| 0
| 5.90718
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 34.129045
| 29.82892
| 20.939096
| 17.802136
| 4.794537
| 38.427435
| 0
| 4.983979
| 0
| 6.420822
| 5.316789
| 52.50074
| 0
| 11.257379
| 5.316789
| 5.687386
| 0
| 15.929944
| 10.891158
| 11.215359
| 0
| 5.563451
| 46.937289
| 0
| 22.160304
| 0
| 44.89
| 0
| 4.794537
| 0
| 5.90718
| 6.420822
| 37.883862
| 0
| 0
| 36.398202
| 32.297078
| 0
| 1.018278
| 3.496891
| 15.545327
| 4.062439
| 5.056525
| 0.02507
| 13.989451
| 0.389352
| 0
| 0
| 0.0625
| 20
| 2
| 3
| 0
| 1
| 1
| 2
| 1
| 3
| 1
| 2
| 4
| 0
| 0
| 0
| 0
| 4
| 4.092
| 83.7684
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C2=C(C3=CC=CC=C3NC1=O)NC4=C2C=C(C=C4)Br
|
3,819
| 12.178816
| 12.178816
| 0.258657
| -0.558935
| 0.857157
| 237.73
| 221.602
| 237.092042
| 86
| 0
| 0.156947
| -0.304286
| 0.304286
| 0.156947
| 1.3125
| 2.0625
| 2.6875
| 35.495691
| 9.754206
| 2.404854
| -2.360937
| 2.369235
| -2.488956
| 6.313847
| -0.127324
| 2.311349
| 2.483415
| 404.673997
| 11.596012
| 9.424041
| 10.17997
| 7.704343
| 5.677563
| 6.055528
| 4.265459
| 4.67266
| 3.442045
| 3.771633
| 2.519809
| 2.816849
| -0.86
| 5,246.762601
| 11.620308
| 4.55946
| 1.763306
| 100.994817
| 5.316789
| 5.538925
| 5.783245
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 36.220863
| 31.519134
| 11.443455
| 0
| 4.794537
| 17.384185
| 0
| 5.316789
| 0
| 31.222212
| 7.047672
| 34.851553
| 0
| 0
| 5.316789
| 0
| 0
| 11.60094
| 12.830917
| 10.333462
| 0
| 31.246738
| 24.265468
| 5.022633
| 0
| 0
| 29.1
| 5.538925
| 4.794537
| 0
| 5.783245
| 11.443455
| 24.825916
| 0
| 0
| 31.31314
| 5.316789
| 11.60094
| 0
| 6.198959
| 12.178816
| 3.863565
| 0.361312
| 0.258657
| 7.615678
| 3.544295
| 0
| 1.83983
| 0.461538
| 16
| 1
| 2
| 1
| 0
| 1
| 1
| 0
| 1
| 2
| 1
| 3
| 2
| 1
| 0
| 1
| 2
| 2.8978
| 65.6647
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CNC1(CCCCC1=O)C2=CC=CC=C2Cl
|
3,820
| 13.044694
| 13.044694
| 0.048003
| -0.407339
| 0.673576
| 395.434
| 373.258
| 395.16452
| 150
| 0
| 0.328376
| -0.306648
| 0.328376
| 0.306648
| 1
| 1.689655
| 2.413793
| 19.142145
| 9.886777
| 2.254479
| -2.308263
| 2.215789
| -2.418592
| 5.974015
| 0.083678
| 2.739347
| 1.375956
| 1,142.4165
| 20.380104
| 15.93593
| 15.93593
| 14.024877
| 9.767369
| 9.767369
| 7.419585
| 7.419585
| 5.616321
| 5.616321
| 3.91205
| 3.91205
| -3.06
| 4,734,336.604815
| 19.264858
| 8.126207
| 4.048073
| 166.14307
| 9.883888
| 5.817221
| 5.783245
| 0
| 5.559267
| 5.689743
| 14.156174
| 9.184952
| 0
| 0
| 12.132734
| 62.329358
| 24.57087
| 10.902925
| 9.184952
| 16.68617
| 0
| 14.450988
| 5.917906
| 19.3864
| 19.634269
| 80.749694
| 0
| 0
| 11.24901
| 4.390415
| 0
| 0
| 39.868502
| 6.544756
| 11.735127
| 23.199632
| 58.120011
| 0
| 10.902925
| 0
| 75.17
| 5.689743
| 18.774027
| 0
| 23.077639
| 42.397532
| 13.089513
| 28.832568
| 24.265468
| 0
| 9.883888
| 0
| 14.27891
| 0
| 42.353451
| 0.496021
| 0.387747
| -0.383668
| 12.642927
| 1.415052
| 2.309561
| 0
| 0.318182
| 29
| 1
| 6
| 0
| 1
| 1
| 2
| 1
| 3
| 5
| 1
| 7
| 5
| 0
| 1
| 1
| 4
| 2.4238
| 108.7232
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=O
|
3,821
| 11.553343
| 11.553343
| 0.1286
| -1.081078
| 0.455414
| 531.44
| 503.216
| 530.148761
| 190
| 0
| 0.219067
| -0.490791
| 0.490791
| 0.219067
| 1.138889
| 1.916667
| 2.583333
| 35.496837
| 10.054794
| 2.44959
| -2.352398
| 2.402727
| -2.476106
| 6.346684
| -0.188751
| 3.53663
| 1.217537
| 1,183.164677
| 25.122745
| 19.978377
| 21.490235
| 17.415454
| 11.881446
| 12.637375
| 8.960978
| 9.804614
| 6.513596
| 7.061403
| 4.597175
| 5.149636
| -2.78
| 217,868,883.417277
| 24.894188
| 10.682485
| 5.466469
| 219.81543
| 28.577508
| 18.46036
| 0
| 11.694291
| 0
| 0
| 4.794537
| 4.983979
| 0
| 0
| 29.268247
| 36.398202
| 61.769921
| 24.501592
| 19.005126
| 34.796446
| 0
| 14.450988
| 0
| 25.359571
| 44.292699
| 76.794295
| 0
| 5.749512
| 9.636773
| 5.687386
| 5.749512
| 23.20188
| 65.854924
| 26.600131
| 0
| 12.487189
| 61.185577
| 10.045267
| 0
| 0
| 69.06
| 5.787111
| 4.794537
| 0
| 12.011146
| 35.367238
| 37.615924
| 0
| 31.580635
| 45.995688
| 9.883888
| 37.412469
| 20.6049
| 12.65594
| 19.830343
| 1.020832
| 1.821038
| -0.201222
| 13.291906
| 4.9787
| 5.803118
| 0
| 0.384615
| 36
| 0
| 8
| 0
| 2
| 2
| 2
| 1
| 3
| 7
| 0
| 10
| 7
| 0
| 2
| 2
| 5
| 4.2058
| 137.596
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl
|
3,822
| 12.86476
| 12.86476
| 0.027757
| -0.824711
| 0.79529
| 322.364
| 304.22
| 322.131742
| 122
| 0
| 0.258389
| -0.30003
| 0.30003
| 0.258389
| 0.833333
| 1.25
| 1.625
| 16.195891
| 10.008646
| 2.461884
| -2.271844
| 2.328307
| -2.407768
| 6.226066
| -0.127058
| 2.847497
| 2.007861
| 701.196072
| 17.104084
| 13.384239
| 13.384239
| 11.592224
| 7.867319
| 7.867319
| 5.764457
| 5.764457
| 4.000299
| 4.000299
| 2.816334
| 2.816334
| -2.95
| 363,705.099684
| 15.927184
| 6.661337
| 2.92678
| 140.011631
| 4.794537
| 11.701151
| 0
| 0
| 11.814359
| 0
| 9.589074
| 10.017825
| 0
| 0
| 36.398202
| 37.610027
| 6.420822
| 11.374773
| 14.383612
| 28.972377
| 0
| 0
| 5.917906
| 19.76538
| 10.017825
| 60.663671
| 0
| 0
| 10.017825
| 11.374773
| 0
| 0
| 17.597604
| 14.383612
| 5.917906
| 19.76538
| 60.663671
| 0
| 0
| 0
| 57.69
| 5.917906
| 14.383612
| 0
| 30.439248
| 11.374773
| 0
| 16.941562
| 24.265468
| 36.398202
| 0
| 0
| 0
| 0
| 36.99654
| 2.810455
| 1.259311
| -1.442648
| 18.125442
| 0.451461
| 1.466104
| 0
| 0.210526
| 24
| 0
| 5
| 0
| 1
| 1
| 2
| 0
| 2
| 3
| 0
| 5
| 5
| 0
| 1
| 1
| 3
| 2.9668
| 91.261
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)CCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3
|
3,823
| 12.243546
| 12.243546
| 0.097186
| -0.898787
| 0.852804
| 254.285
| 240.173
| 254.094294
| 96
| 0
| 0.310186
| -0.480788
| 0.480788
| 0.310186
| 0.947368
| 1.578947
| 2.210526
| 16.366434
| 9.957136
| 2.155263
| -2.080834
| 2.183581
| -2.086816
| 6.086486
| -0.137866
| 2.463074
| 2.340042
| 602.400928
| 13.828063
| 10.537213
| 10.537213
| 9.092224
| 6.018606
| 6.018606
| 4.380538
| 4.380538
| 3.05522
| 3.05522
| 1.848018
| 1.848018
| -2.42
| 22,591.31709
| 13.02212
| 5.481744
| 2.880997
| 111.065544
| 5.106527
| 0
| 5.783245
| 0
| 0
| 5.969305
| 9.589074
| 0
| 0
| 0
| 48.530937
| 18.553556
| 11.126903
| 5.917906
| 14.695602
| 11.75255
| 0
| 0
| 0
| 12.841643
| 0
| 71.287658
| 0
| 0
| 0
| 0
| 0
| 0
| 16.859078
| 4.794537
| 0
| 34.326535
| 54.597304
| 0
| 0
| 0
| 54.37
| 11.887211
| 9.589074
| 0
| 5.783245
| 16.690354
| 0
| 0
| 55.454674
| 6.066367
| 0
| 5.106527
| 0
| 0
| 23.209488
| 8.99703
| 1.744175
| -1.617711
| 15.728089
| 0
| 1.605595
| 0
| 0.125
| 19
| 1
| 3
| 0
| 0
| 0
| 2
| 0
| 2
| 2
| 1
| 3
| 4
| 0
| 0
| 0
| 2
| 3.1057
| 72.3673
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O
|
3,824
| 12.375394
| 12.375394
| 0.05751
| -0.823555
| 0.855919
| 255.273
| 242.169
| 255.089543
| 96
| 0
| 0.312074
| -0.480739
| 0.480739
| 0.312074
| 1.105263
| 1.842105
| 2.526316
| 16.366727
| 10.05545
| 2.310265
| -2.049892
| 2.308789
| -2.094236
| 6.077836
| -0.138267
| 2.991745
| 1.988117
| 642.665228
| 13.405413
| 10.243939
| 10.243939
| 9.181541
| 6.202262
| 6.202262
| 4.669725
| 4.669725
| 3.579548
| 3.579548
| 2.628901
| 2.628901
| -2.36
| 39,227.765502
| 11.714803
| 4.38776
| 1.851818
| 109.843787
| 9.673627
| 0
| 0
| 5.783245
| 0
| 5.969305
| 9.589074
| 0
| 0
| 0
| 30.331835
| 18.553556
| 17.802136
| 11.611834
| 14.695602
| 11.75255
| 0
| 4.5671
| 0
| 18.883484
| 0
| 59.415877
| 0
| 0
| 0
| 0
| 0
| 0
| 21.426177
| 11.339294
| 0
| 34.084572
| 42.464569
| 0
| 0
| 0
| 59.3
| 11.887211
| 9.589074
| 0
| 5.783245
| 24.222958
| 5.693928
| 0
| 24.265468
| 22.766201
| 0
| 5.106527
| 1.8275
| 0
| 23.490545
| 9.126648
| 1.929543
| -1.369655
| 12.515477
| 0.556127
| 0.590483
| 0
| 0.2
| 19
| 1
| 4
| 0
| 1
| 1
| 1
| 1
| 2
| 3
| 1
| 4
| 3
| 0
| 0
| 0
| 3
| 2.291
| 69.3003
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)O
|
3,825
| 12.589347
| 12.589347
| 0.264794
| 0.264794
| 0.732528
| 309.434
| 290.282
| 309.118735
| 112
| 0
| 0.177295
| -0.305731
| 0.305731
| 0.177295
| 1.045455
| 1.818182
| 2.636364
| 32.133474
| 9.87618
| 2.268135
| -2.266269
| 2.396581
| -2.26514
| 7.120252
| 0.099689
| 2.963339
| 1.958174
| 761.247302
| 15.104084
| 12.763346
| 13.579842
| 10.737183
| 7.837192
| 8.716845
| 6.202329
| 7.118445
| 4.769683
| 5.725135
| 3.558096
| 4.398988
| -1.71
| 212,281.768028
| 13.918984
| 5.488134
| 2.250536
| 134.63343
| 4.89991
| 0
| 5.783245
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 11.336786
| 29.838573
| 48.035753
| 25.073786
| 4.877147
| 4.794537
| 22.693135
| 0
| 4.89991
| 0
| 19.262465
| 20.137185
| 62.852504
| 0
| 0
| 0
| 0
| 0
| 11.336786
| 30.820339
| 6.420822
| 0
| 39.203682
| 41.285003
| 0
| 5.573105
| 0
| 20.31
| 0
| 4.794537
| 0
| 5.783245
| 6.420822
| 30.808303
| 27.836564
| 11.336786
| 6.066367
| 41.593113
| 0
| 0
| 1.591585
| 15.912894
| 2.061519
| 6.467671
| 0.264794
| 10.578
| 2.72982
| 2.211145
| 2.182571
| 0.315789
| 22
| 0
| 2
| 1
| 1
| 2
| 1
| 1
| 2
| 3
| 0
| 3
| 0
| 0
| 1
| 1
| 4
| 4.0144
| 91.5485
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
|
CN1CCC(=C2C3=C(C(=O)CC4=CC=CC=C42)SC=C3)CC1
|
3,826
| 12.186807
| 12.186807
| 0.169444
| -0.169444
| 0.708571
| 260.245
| 248.149
| 260.068473
| 98
| 0
| 0.205803
| -0.495053
| 0.495053
| 0.205803
| 1.105263
| 1.842105
| 2.526316
| 16.488042
| 10.105563
| 2.214632
| -2.09859
| 2.412759
| -2.039175
| 6.061438
| 0.398446
| 2.841898
| 2.682278
| 825.070504
| 13.56855
| 10.773292
| 10.773292
| 9.168234
| 5.726302
| 5.726302
| 4.155321
| 4.155321
| 3.028488
| 3.028488
| 2.284155
| 2.284155
| -2.43
| 33,133.693987
| 11.648659
| 4.049368
| 1.510335
| 107.877317
| 18.308028
| 16.895983
| 16.594831
| 5.749512
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 0
| 12.990104
| 6.066367
| 25.868982
| 18.308028
| 21.938489
| 0
| 0
| 0
| 6.923737
| 14.219595
| 34.379472
| 0
| 11.499024
| 14.902516
| 0
| 11.499024
| 0
| 14.219595
| 0
| 6.923737
| 5.760247
| 32.024736
| 0
| 21.938489
| 0
| 61.81
| 0
| 4.794537
| 0
| 5.42879
| 39.19776
| 0
| 26.549125
| 12.990104
| 0
| 0
| 18.308028
| 21.693068
| 0
| 12.186807
| 1.043382
| 0.670741
| 1.341351
| 3.158366
| 1.519762
| 1.70743
| 3.012426
| 0.214286
| 19
| 0
| 5
| 0
| 0
| 0
| 1
| 2
| 3
| 5
| 0
| 5
| 2
| 0
| 0
| 0
| 3
| 2.86482
| 70.097
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 2
| 0
| 0
| 0
| 0
| 2
| 1
| 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
|
CC1=CC(=O)C2=C(C3=C(C(=C2O1)OC)OC=C3)OC
|
3,827
| 11.405547
| 11.405547
| 0.608981
| -1.523519
| 0.290859
| 232.192
| 220.096
| 232.069536
| 90
| 0
| 0.313588
| -0.394125
| 0.394125
| 0.313588
| 1.125
| 1.75
| 2.3125
| 16.36946
| 9.923825
| 2.54454
| -2.43733
| 2.258091
| -2.676609
| 6.366525
| -0.174983
| 2.549146
| 2.350073
| 334.490225
| 12.033016
| 8.146423
| 8.146423
| 7.48527
| 4.769334
| 4.769334
| 3.852421
| 3.852421
| 2.969313
| 2.969313
| 2.092901
| 2.092901
| -1.22
| 4,527.284155
| 11.270907
| 3.66529
| 1.310986
| 90.091859
| 30.642808
| 24.477675
| 0
| 0
| 0
| 11.814359
| 9.589074
| 0
| 0
| 0
| 0
| 0
| 0
| 12.648723
| 30.015184
| 11.814359
| 0
| 10.216698
| 0
| 30.519516
| 6.606882
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 74.266776
| 9.589074
| 0
| 0
| 0
| 0
| 0
| 0
| 130.33
| 48.940757
| 24.908657
| 0
| 0
| 0
| 4.89991
| 0
| 0
| 0
| 5.316789
| 5.106527
| 0
| 0
| 23.373531
| 39.796608
| 0
| -1.863102
| -1.101991
| -5.596065
| -0.608981
| 0
| 0.75
| 16
| 5
| 8
| 0
| 2
| 2
| 0
| 0
| 0
| 6
| 5
| 8
| 1
| 0
| 2
| 2
| 2
| -4.2719
| 47.6709
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C(C1C(C(C(C2N1C(=O)C(=O)N2)O)O)O)O
|
3,828
| 5.217035
| 5.217035
| 0.581481
| 0.581481
| 0.692592
| 215.216
| 206.144
| 215.08071
| 80
| 0
| 0.182249
| -0.467477
| 0.467477
| 0.182249
| 1.3125
| 2.3125
| 3.1875
| 16.333138
| 10.399737
| 2.04847
| -2.025687
| 2.147878
| -2.010391
| 5.812895
| 0.51762
| 2.96784
| 1.860926
| 586.06659
| 10.794682
| 8.343747
| 8.343747
| 7.932653
| 4.836367
| 4.836367
| 3.256336
| 3.256336
| 2.233152
| 2.233152
| 1.483085
| 1.483085
| -2.37
| 12,331.374304
| 8.899889
| 3.651319
| 1.496866
| 90.7474
| 14.717918
| 17.604268
| 11.46504
| 0
| 0
| 0
| 0
| 14.951936
| 0
| 0
| 0
| 12.132734
| 0
| 19.135239
| 4.417151
| 16.981741
| 0
| 19.935914
| 0
| 6.544756
| 5.316789
| 36.810785
| 0
| 0
| 5.316789
| 5.817863
| 0
| 0
| 19.935914
| 6.544756
| 0
| 5.760247
| 35.467688
| 0
| 11.163878
| 0
| 79.63
| 0
| 0
| 0
| 0
| 12.191934
| 17.094811
| 6.32732
| 12.590483
| 12.132734
| 25.252703
| 4.417151
| 5.217035
| 0
| 15.216639
| 3.160046
| 1.450001
| 1.574238
| 3.751114
| 4.716111
| 0.581481
| 0
| 0.1
| 16
| 2
| 6
| 0
| 0
| 0
| 0
| 3
| 3
| 5
| 2
| 6
| 3
| 0
| 0
| 0
| 3
| 1.558
| 57.7184
| 0
| 0
| 0
| 0
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 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
|
C1=COC(=C1)CNC2=NC=NC3=C2NC=N3
|
3,829
| 10.313451
| 10.313451
| 0.357662
| -1.489134
| 0.373285
| 377.357
| 358.205
| 377.133533
| 144
| 0
| 0.167147
| -0.467477
| 0.467477
| 0.167147
| 1.111111
| 1.962963
| 2.703704
| 16.55508
| 9.981639
| 2.443027
| -2.398138
| 2.307889
| -2.559731
| 5.821888
| -0.25002
| 3.347166
| 1.636631
| 897.987948
| 18.965891
| 14.081922
| 14.081922
| 13.096555
| 8.341507
| 8.341507
| 6.198695
| 6.198695
| 4.510156
| 4.510156
| 3.063374
| 3.063374
| -2.57
| 2,502,485.186525
| 17.824462
| 7.211463
| 3.1517
| 152.431673
| 34.896912
| 36.503433
| 23.209642
| 0
| 0
| 0
| 4.5671
| 14.951936
| 0
| 0
| 0
| 12.132734
| 0
| 25.742121
| 29.580123
| 16.981741
| 0
| 19.519035
| 0
| 37.188523
| 11.923671
| 36.810785
| 0
| 0
| 5.316789
| 5.817863
| 0
| 0
| 70.967892
| 11.281619
| 0
| 11.988149
| 35.467688
| 0
| 11.163878
| 0
| 158.92
| 37.250649
| 20.42611
| 0
| 0
| 23.526497
| 5.760247
| 17.22174
| 12.32953
| 6.066367
| 20.268724
| 9.154014
| 12.255018
| 0
| 12.619308
| 42.694606
| 0.789158
| 1.175805
| 3.595593
| -2.176147
| -0.120007
| 0
| 0.4375
| 27
| 5
| 11
| 0
| 1
| 1
| 0
| 3
| 3
| 11
| 5
| 11
| 5
| 0
| 1
| 1
| 4
| -0.9962
| 90.3739
| 0
| 4
| 4
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 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
|
C1=COC(=C1)CNC2=C3C(=NC=N2)N(C=N3)C4C(C(C(C(O4)CO)O)O)O
|
3,830
| 10.181785
| 10.181785
| 0.396535
| -1.20459
| 0.487172
| 347.331
| 330.195
| 347.122969
| 132
| 0
| 0.167147
| -0.467477
| 0.467477
| 0.167147
| 1.2
| 2.08
| 2.8
| 16.562601
| 10.128439
| 2.435123
| -2.16034
| 2.315909
| -2.326312
| 5.821926
| -0.051066
| 3.342488
| 1.625787
| 851.249245
| 17.388541
| 13.057358
| 13.057358
| 12.185872
| 7.749975
| 7.749975
| 5.708103
| 5.708103
| 4.160246
| 4.160246
| 2.861353
| 2.861353
| -2.53
| 1,042,856.349305
| 15.966483
| 6.407673
| 2.743148
| 141.272497
| 29.790385
| 30.399467
| 23.209642
| 0
| 0
| 0
| 4.5671
| 14.951936
| 0
| 0
| 0
| 12.132734
| 0
| 25.742121
| 24.473596
| 16.981741
| 0
| 19.519035
| 0
| 31.084557
| 11.923671
| 36.810785
| 0
| 0
| 5.316789
| 5.817863
| 0
| 0
| 59.757399
| 11.281619
| 0
| 11.988149
| 35.467688
| 0
| 11.163878
| 0
| 138.69
| 31.146682
| 15.319582
| 0
| 0
| 23.526497
| 5.760247
| 17.22174
| 12.32953
| 6.066367
| 20.268724
| 9.154014
| 12.303792
| 0
| 12.654454
| 32.443124
| 0.92924
| 1.251432
| 3.631096
| 0.253012
| 0.03385
| 0
| 0.4
| 25
| 4
| 10
| 0
| 1
| 1
| 0
| 3
| 3
| 10
| 4
| 10
| 5
| 0
| 1
| 1
| 4
| -0.3571
| 84.3671
| 0
| 3
| 3
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 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
|
C1=COC(=C1)CNC2=C3C(=NC=N2)N(C=N3)C4C(C(C(O4)CO)O)O
|
3,831
| 13.308416
| 13.308416
| 0.081709
| -2.343793
| 0.064687
| 796.955
| 736.475
| 796.414625
| 314
| 0
| 0.228404
| -0.493961
| 0.493961
| 0.228404
| 1
| 1.684211
| 2.315789
| 16.651943
| 9.706987
| 2.599435
| -2.526705
| 2.44313
| -2.687449
| 6.092447
| -0.359485
| 3.446829
| 1.601654
| 1,806.079887
| 42.664197
| 33.903391
| 33.903391
| 26.879407
| 19.066172
| 19.066172
| 15.032905
| 15.032905
| 10.6653
| 10.6653
| 7.120437
| 7.120437
| -4.25
| 925,321,414,816.1554
| 47.127557
| 20.956612
| 11.032196
| 333.820435
| 55.15052
| 29.979317
| 11.212035
| 17.574279
| 0
| 0
| 14.383612
| 0
| 0
| 0
| 100.60719
| 38.338242
| 37.250661
| 30.333772
| 54.438828
| 11.690425
| 0
| 10.300767
| 17.250803
| 109.505824
| 13.654554
| 112.10844
| 0
| 5.879988
| 10.745579
| 0
| 5.879988
| 0
| 115.586964
| 19.005126
| 17.250803
| 65.244971
| 101.116198
| 0
| 0
| 0
| 228.1
| 94.868848
| 45.022776
| 0
| 24.102134
| 0
| 11.639472
| 26.306398
| 81.531413
| 26.847232
| 10.300767
| 14.210589
| 17.790841
| 0
| 40.341791
| 67.746171
| -0.921699
| -5.64173
| 1.148249
| 12.808965
| 12.205384
| 1.522027
| 0.511628
| 57
| 8
| 14
| 0
| 2
| 2
| 0
| 1
| 1
| 12
| 8
| 14
| 17
| 0
| 2
| 2
| 3
| 3.0748
| 214.9897
| 0
| 5
| 4
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 10
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC(C(=O)NCC=CC=C(C)C(C(C)C1C(C(C(O1)C=CC=CC=C(C)C(=O)C2=C(NC=CC2=O)O)O)O)OC)C3(C(C(C(C(O3)C=CC=CC)(C)C)O)O)O
|
3,832
| 13.054458
| 13.054458
| 0.031584
| -1.485642
| 0.165898
| 799.996
| 730.444
| 799.471806
| 322
| 0
| 0.308304
| -0.461972
| 0.461972
| 0.308304
| 1.053571
| 1.75
| 2.339286
| 16.736087
| 9.822151
| 2.523885
| -2.499926
| 2.373083
| -2.655447
| 5.701995
| -0.343955
| 3.091988
| 1.908909
| 1,290.562075
| 41.904684
| 34.892654
| 34.892654
| 26.323044
| 20.063011
| 20.063011
| 16.60296
| 16.60296
| 10.972281
| 10.972281
| 7.94737
| 7.94737
| -2.31
| 389,801,798,897.0432
| 48.061284
| 22.168362
| 13.364353
| 332.156388
| 63.278597
| 36.303077
| 18.68402
| 0
| 0
| 11.938611
| 9.589074
| 0
| 0
| 0
| 51.999029
| 65.461917
| 32.793084
| 42.982494
| 67.967762
| 18.224771
| 0
| 4.89991
| 17.753718
| 178.674521
| 21.205142
| 24.30408
| 0
| 0
| 0
| 0
| 0
| 0
| 150.018541
| 47.541652
| 17.753718
| 93.411912
| 24.30408
| 0
| 0
| 0
| 199.98
| 109.539947
| 34.809721
| 0
| 37.519099
| 12.841643
| 6.286161
| 7.109798
| 57.994526
| 33.770969
| 0
| 33.158041
| 42.603088
| 0
| 39.463371
| 45.923591
| -1.485642
| -2.016181
| -0.75396
| -3.2208
| 12.529954
| 4.873245
| 0.829268
| 56
| 4
| 15
| 0
| 3
| 3
| 0
| 0
| 0
| 15
| 4
| 15
| 12
| 0
| 2
| 2
| 3
| 2.8327
| 204.9212
| 0
| 4
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 7
| 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
|
CCC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)O
|
3,833
| 12.895569
| 12.895569
| 0.031807
| -1.485057
| 0.175832
| 785.969
| 718.433
| 785.456156
| 316
| 0
| 0.308294
| -0.462256
| 0.462256
| 0.308294
| 1.036364
| 1.727273
| 2.327273
| 16.736077
| 9.822185
| 2.523734
| -2.499922
| 2.372723
| -2.655445
| 5.701701
| -0.343955
| 3.062909
| 1.900824
| 1,274.067257
| 41.197577
| 34.185547
| 34.185547
| 25.78504
| 19.525006
| 19.525006
| 16.383321
| 16.383321
| 10.620492
| 10.620492
| 7.775728
| 7.775728
| -2.31
| 226,935,063,461.73447
| 47.067964
| 21.449246
| 13.373476
| 325.791446
| 63.278597
| 36.303077
| 18.68402
| 0
| 0
| 11.938611
| 9.589074
| 0
| 0
| 0
| 45.075292
| 65.964833
| 32.793084
| 42.982494
| 67.967762
| 18.224771
| 0
| 4.89991
| 17.753718
| 172.253699
| 21.205142
| 24.30408
| 0
| 0
| 0
| 0
| 0
| 0
| 150.018541
| 47.541652
| 17.753718
| 86.99109
| 24.30408
| 0
| 0
| 0
| 199.98
| 109.539947
| 34.809721
| 0
| 37.519099
| 6.420822
| 6.286161
| 7.109798
| 64.918263
| 26.847232
| 0
| 33.158041
| 42.370233
| 0
| 39.257001
| 45.764949
| -1.485057
| -2.033377
| -0.753487
| -3.92446
| 12.358894
| 4.86197
| 0.825
| 55
| 4
| 15
| 0
| 3
| 3
| 0
| 0
| 0
| 15
| 4
| 15
| 11
| 0
| 2
| 2
| 3
| 2.4426
| 200.3042
| 0
| 4
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 7
| 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
|
CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)O
|
3,834
| 12.805966
| 12.805966
| 0.182737
| -3.701965
| 0.474642
| 456.995
| 431.795
| 456.127441
| 162
| 0
| 0.261404
| -0.496767
| 0.496767
| 0.261404
| 1
| 1.677419
| 2.354839
| 35.495692
| 10.146107
| 2.160854
| -2.18031
| 2.224913
| -2.198637
| 7.923363
| 0.36436
| 2.762082
| 1.667097
| 1,128.245821
| 22.269374
| 17.455289
| 19.027714
| 14.869342
| 9.7265
| 11.587628
| 7.088845
| 9.207683
| 4.669072
| 6.302458
| 3.014283
| 4.241161
| -2.8
| 7,984,981.252404
| 22.875628
| 10.484472
| 6.58916
| 188.532924
| 4.736863
| 5.749512
| 0
| 0
| 10.023291
| 0
| 9.622005
| 8.417797
| 0
| 0
| 54.084815
| 60.639144
| 18.112146
| 17.692667
| 13.15466
| 33.387637
| 0
| 4.89991
| 0
| 11.44024
| 25.424321
| 95.021961
| 0
| 5.749512
| 9.458958
| 5.687386
| 5.749512
| 11.60094
| 34.019933
| 16.568048
| 0
| 11.126903
| 83.767908
| 5.022633
| 6.07602
| 0
| 58.64
| 10.023291
| 8.417797
| 0
| 4.895483
| 29.549044
| 11.126903
| 12.132734
| 25.308899
| 55.588262
| 15.698025
| 16.337803
| 33.415831
| 5.913061
| 2.286836
| 0.711081
| 2.527111
| 0.604287
| 21.347862
| 4.095732
| 1.300054
| -0.174077
| 0.166667
| 31
| 1
| 5
| 0
| 0
| 0
| 3
| 0
| 3
| 4
| 1
| 7
| 9
| 0
| 0
| 0
| 3
| 5.2946
| 127.0645
| 0
| 0
| 0
| 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
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN(CC=CC1=CC=C(C=C1)Cl)CC2=CC=CC=C2NS(=O)(=O)C3=CC=C(C=C3)OC
|
3,835
| 13.453049
| 13.453049
| 0.05004
| -3.881571
| 0.413665
| 501.048
| 471.816
| 500.153656
| 180
| 0
| 0.26391
| -0.496767
| 0.496767
| 0.26391
| 1
| 1.676471
| 2.323529
| 35.495692
| 10.135321
| 2.261885
| -2.271366
| 2.283803
| -2.345387
| 7.924366
| 0.306148
| 2.840345
| 1.80489
| 1,196.230087
| 24.553831
| 19.263929
| 20.836355
| 16.344904
| 10.811013
| 12.62904
| 7.755692
| 10.054438
| 5.248482
| 7.327889
| 3.521674
| 5.141234
| -2.84
| 34,054,367.321061
| 25.776923
| 12.035795
| 6.606881
| 206.267014
| 9.84339
| 5.749512
| 0
| 0
| 10.023291
| 0
| 9.205126
| 8.417797
| 0
| 0
| 54.084815
| 60.639144
| 18.112146
| 30.844306
| 18.261187
| 33.387637
| 0
| 4.89991
| 0
| 11.44024
| 38.15908
| 95.021961
| 0
| 5.749512
| 9.042079
| 5.687386
| 5.749512
| 11.60094
| 52.278098
| 16.568048
| 0
| 11.126903
| 83.767908
| 5.022633
| 6.07602
| 0
| 70.08
| 10.023291
| 13.524324
| 0
| 18.047122
| 29.549044
| 11.126903
| 23.547748
| 24.265468
| 55.597915
| 4.89991
| 16.337803
| 33.309103
| 5.933568
| 2.220697
| 10.347897
| 2.439106
| 0.570683
| 21.180541
| 4.065849
| 0.845566
| -0.385234
| 0.230769
| 34
| 1
| 6
| 0
| 0
| 0
| 3
| 0
| 3
| 5
| 1
| 8
| 11
| 0
| 0
| 0
| 3
| 4.6814
| 137.8736
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN(CC=CC1=CC=C(C=C1)Cl)CC2=CC=CC=C2N(CCO)S(=O)(=O)C3=CC=C(C=C3)OC
|
3,836
| 14.330286
| 14.330286
| 0.014396
| -4.1944
| 0.176874
| 721.861
| 686.581
| 721.202876
| 260
| 0
| 0.339338
| -0.378955
| 0.378955
| 0.339338
| 0.72549
| 1.313725
| 1.941176
| 32.240282
| 10.040778
| 2.37002
| -2.386714
| 2.291675
| -2.55511
| 7.890365
| -0.134897
| 3.165421
| 1.155206
| 2,408.928192
| 35.589
| 27.739294
| 29.372287
| 24.61416
| 16.374666
| 19.222977
| 12.276381
| 15.757048
| 9.20284
| 12.433925
| 6.433153
| 9.112194
| -5.37
| 342,580,796,476.13605
| 34.09573
| 14.097371
| 7.001496
| 296.468763
| 13.982905
| 16.686836
| 0
| 15.930471
| 0
| 10.118127
| 14.762494
| 8.417797
| 12.723013
| 0
| 54.597304
| 60.51521
| 85.246355
| 4.895483
| 25.813217
| 53.280881
| 0
| 19.173083
| 0
| 22.253629
| 38.126607
| 133.479066
| 0
| 5.749512
| 9.082995
| 5.687386
| 5.749512
| 0
| 81.184395
| 31.356777
| 0
| 5.563451
| 137.706581
| 0
| 21.544897
| 0
| 130.08
| 26.183259
| 21.630131
| 0
| 27.86848
| 53.287374
| 9.992602
| 43.706827
| 65.824533
| 30.331835
| 14.867867
| 4.183085
| 61.831526
| 0
| 26.524219
| 2.319923
| 1.689349
| -0.236944
| 28.296415
| 6.287339
| 2.047427
| -6.925921
| 0.184211
| 51
| 0
| 11
| 0
| 1
| 1
| 4
| 2
| 6
| 9
| 0
| 13
| 10
| 0
| 1
| 1
| 7
| 5.1313
| 195.4176
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 4
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN(C(CC1=CC=C(C=C1)OS(=O)(=O)C2=CC=CC3=C2C=CN=C3)C(=O)N4CCN(CC4)C5=CC=CC=C5)S(=O)(=O)C6=CC=CC7=C6C=CN=C7
|
3,837
| 13.662336
| 13.662336
| 0.151099
| -1.636473
| 0.215578
| 667.854
| 626.526
| 667.249826
| 246
| 0
| 0.258112
| -0.483131
| 0.483131
| 0.258112
| 1.086957
| 1.847826
| 2.565217
| 32.167661
| 9.989707
| 2.407726
| -2.31671
| 2.250575
| -2.593267
| 7.991472
| -0.146678
| 3.52572
| 1.457616
| 1,513.913512
| 33.269009
| 26.395167
| 28.02816
| 21.962547
| 14.930144
| 17.478692
| 12.029682
| 13.940146
| 7.211025
| 8.889877
| 5.012471
| 6.744383
| -3.81
| 12,345,014,041.89432
| 35.051647
| 16.147045
| 9.599047
| 277.162444
| 30.693666
| 17.833193
| 12.710848
| 11.814359
| 11.814359
| 0
| 24.162127
| 0
| 11.761885
| 11.761885
| 42.464569
| 51.143988
| 40.210768
| 11.918629
| 29.021539
| 57.924937
| 0
| 25.834254
| 0
| 56.960447
| 30.245147
| 72.554442
| 0
| 5.749512
| 20.687229
| 0
| 5.749512
| 23.52377
| 98.632695
| 25.59897
| 0
| 26.334663
| 66.990991
| 0
| 10.772448
| 0
| 149.96
| 47.489953
| 24.284676
| 0
| 30.564525
| 11.502365
| 16.3359
| 28.42368
| 36.848558
| 57.169414
| 20.934344
| 4.736863
| 5.782946
| 2.78457
| 58.666271
| 21.539806
| 0.302716
| -0.602431
| 13.690483
| 3.666128
| 5.252845
| 0
| 0.424242
| 46
| 4
| 11
| 0
| 1
| 1
| 2
| 1
| 3
| 9
| 4
| 13
| 13
| 0
| 1
| 1
| 4
| 2.366
| 181.4889
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 4
| 4
| 0
| 0
| 0
| 2
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)(C)NC(=O)C1CSCN1C(=O)C(C(CC2=CC=CC=C2)NC(=O)C(CSC)NC(=O)COC3=CC=CC4=C3C=CN=C4)O
|
3,838
| 10.577593
| 10.577593
| 0.141481
| -0.546019
| 0.571034
| 142.11
| 136.062
| 142.026609
| 54
| 0
| 0.226354
| -0.501988
| 0.501988
| 0.226354
| 1.6
| 2.3
| 2.8
| 16.364841
| 10.370775
| 1.977536
| -1.919971
| 2.014312
| -1.988382
| 5.143583
| 0.240965
| 1.949054
| 3.172371
| 275.32146
| 7.560478
| 5.072731
| 5.072731
| 4.736382
| 2.653364
| 2.653364
| 1.753958
| 1.753958
| 1.022301
| 1.022301
| 0.52667
| 0.52667
| -1.29
| 192.956338
| 6.824811
| 2.531545
| 1.163911
| 56.351152
| 14.630206
| 18.630292
| 5.749512
| 5.42879
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 6.066367
| 0
| 14.630206
| 0
| 0
| 0
| 0
| 6.606882
| 0
| 28.313105
| 0
| 5.749512
| 5.42879
| 0
| 5.749512
| 0
| 10.213055
| 6.606882
| 0
| 5.760247
| 21.541218
| 0
| 0
| 0
| 70.67
| 11.178302
| 4.794537
| 0
| 12.367129
| 0
| 12.32953
| 0
| 0
| 0
| 4.417151
| 10.213055
| 4.588009
| 0
| 10.577593
| 17.09
| -0.546019
| -0.305556
| 1.037037
| 0.896713
| -0.337778
| 0
| 0.166667
| 10
| 2
| 4
| 0
| 0
| 0
| 0
| 1
| 1
| 4
| 2
| 4
| 1
| 0
| 0
| 0
| 1
| -0.1623
| 32.5656
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=C(OC=C(C1=O)O)CO
|
3,839
| 10.633148
| 10.633148
| 0.162222
| -0.466019
| 0.567607
| 141.126
| 134.07
| 141.042593
| 54
| 0
| 0.226313
| -0.501988
| 0.501988
| 0.226313
| 1.7
| 2.4
| 2.9
| 16.349933
| 10.359074
| 1.971904
| -1.925318
| 2.007503
| -2.030785
| 5.14598
| 0.413553
| 1.949054
| 3.172371
| 278.566572
| 7.560478
| 5.202868
| 5.202868
| 4.736382
| 2.745384
| 2.745384
| 1.799968
| 1.799968
| 1.067649
| 1.067649
| 0.550796
| 0.550796
| -1.29
| 192.956338
| 6.824811
| 2.531545
| 1.163911
| 56.896809
| 15.257346
| 12.02341
| 5.749512
| 5.42879
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 6.066367
| 6.544756
| 9.523678
| 0
| 0
| 0
| 5.733667
| 6.544756
| 0
| 28.313105
| 0
| 5.749512
| 11.162458
| 0
| 5.749512
| 0
| 5.106527
| 6.544756
| 0
| 5.760247
| 21.541218
| 0
| 0
| 0
| 76.46
| 11.178302
| 4.794537
| 0
| 6.544756
| 5.760247
| 12.32953
| 0
| 0
| 0
| 0
| 15.257346
| 4.713009
| 0
| 10.633148
| 8.692159
| 4.688489
| -0.027778
| 1.162037
| 0.976713
| 0.162222
| 0
| 0.166667
| 10
| 3
| 4
| 0
| 0
| 0
| 0
| 1
| 1
| 4
| 2
| 4
| 1
| 0
| 0
| 0
| 1
| -0.1959
| 34.5342
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=C(OC=C(C1=O)O)CN
|
3,840
| 12.491364
| 12.491364
| 0.010211
| -0.207034
| 0.097293
| 768.907
| 720.523
| 768.341066
| 294
| 0
| 0.139241
| -0.507457
| 0.507457
| 0.139241
| 0.596491
| 1.140351
| 1.684211
| 16.471946
| 9.809519
| 2.32661
| -2.320517
| 2.559282
| -2.358636
| 6.147755
| 0.401673
| 3.138436
| 1.547258
| 2,717.136419
| 40.772409
| 33.673093
| 33.673093
| 27.161544
| 19.177439
| 19.177439
| 15.701366
| 15.701366
| 11.651118
| 11.651118
| 9.488076
| 9.488076
| -6.13
| 3,307,106,551,655.9805
| 37.777526
| 13.809347
| 5.841402
| 331.185473
| 45.060014
| 45.996095
| 0
| 0
| 0
| 0
| 4.992405
| 0
| 0
| 0
| 12.132734
| 128.869059
| 51.678991
| 43.707133
| 39.743226
| 27.256582
| 0
| 5.316789
| 4.992405
| 72.509589
| 21.329393
| 81.911645
| 0
| 79.376804
| 19.527377
| 0
| 45.996095
| 0
| 64.657396
| 12.841643
| 13.847474
| 67.117499
| 53.523341
| 0
| 54.925606
| 0
| 153.23
| 0
| 25.532637
| 0
| 57.999985
| 79.452333
| 33.528942
| 20.285962
| 25.308899
| 58.884154
| 12.240526
| 19.202994
| 17.95746
| 0
| 4.844083
| 65.299151
| 8.158166
| 0.758416
| 14.023386
| 1.13918
| 11.855671
| 4.631153
| 0.297872
| 57
| 6
| 10
| 0
| 2
| 2
| 6
| 0
| 6
| 10
| 6
| 10
| 6
| 0
| 0
| 0
| 8
| 9.51344
| 225.3097
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 6
| 0
| 4
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1CC2=C(C(=CC(=C2C(N1)C)O)O)C3=CC(=C(C4=C3C=C(C=C4OC)C)O)C5=C(C6=C(C=C(C=C6OC)C)C(=C5)C7=C(C=C8CC(N=C(C8=C7OC)C)C)O)O
|
3,841
| 13.651865
| 13.651865
| 0.026824
| -1.386756
| 0.333432
| 495.535
| 470.335
| 495.179421
| 186
| 0
| 0.342943
| -0.466733
| 0.466733
| 0.342943
| 1
| 1.675676
| 2.378378
| 16.623533
| 9.880008
| 2.668256
| -2.396716
| 2.585052
| -2.571084
| 6.305924
| -0.209641
| 3.584723
| 1.719443
| 1,883.316451
| 25.429992
| 20.993248
| 20.993248
| 17.875176
| 12.456156
| 12.456156
| 10.483922
| 10.483922
| 8.974211
| 8.974211
| 7.438884
| 7.438884
| -3.88
| 611,970,681.262884
| 21.228512
| 6.510993
| 2.08852
| 211.416708
| 28.244698
| 6.227901
| 5.724986
| 5.601051
| 5.90718
| 5.969305
| 4.794537
| 4.794537
| 0
| 0
| 36.398202
| 24.619923
| 48.667944
| 34.740052
| 23.799663
| 55.488185
| 0
| 14.034109
| 0
| 37.443253
| 21.267267
| 59.65784
| 0
| 0
| 0
| 0
| 0
| 0
| 52.778912
| 31.274868
| 0
| 35.4939
| 48.530937
| 0
| 43.6117
| 0
| 74.93
| 23.523243
| 9.589074
| 0
| 12.328001
| 6.544756
| 54.738603
| 7.109798
| 12.009707
| 44.303245
| 27.333301
| 14.210589
| 22.665291
| 0
| 28.970551
| 3.973458
| 2.950865
| -0.447104
| 16.247809
| -0.250616
| 2.436321
| 4.786758
| 0.310345
| 37
| 0
| 8
| 0
| 3
| 3
| 3
| 2
| 5
| 7
| 0
| 8
| 2
| 0
| 1
| 1
| 8
| 4.6514
| 138.3865
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 13
| 0
| 0
| 0
| 1
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC12C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CN(C6=O)C)(C(=O)OC)OC
|
3,842
| 13.79408
| 13.79408
| 0.029553
| -1.930938
| 0.217063
| 537.616
| 506.368
| 537.226371
| 204
| 0
| 0.342964
| -0.463419
| 0.463419
| 0.342964
| 1.05
| 1.775
| 2.55
| 16.592328
| 9.883931
| 2.655625
| -2.374824
| 2.573307
| -2.561068
| 6.306206
| -0.204488
| 3.651115
| 1.470254
| 1,918.530076
| 27.388176
| 22.620534
| 22.620534
| 19.403832
| 14.271429
| 14.271429
| 11.539517
| 11.539517
| 9.402321
| 9.402321
| 7.534978
| 7.534978
| -3.88
| 2,729,881,940.075203
| 23.960686
| 8.083307
| 2.728523
| 229.982252
| 29.031241
| 6.227901
| 5.724986
| 5.601051
| 5.90718
| 5.969305
| 4.794537
| 4.794537
| 0
| 0
| 62.584404
| 31.040744
| 34.510475
| 34.237136
| 24.169328
| 55.488185
| 0
| 14.450988
| 0
| 70.050276
| 6.606882
| 59.65784
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 38.325144
| 26.538005
| 0
| 68.100924
| 48.530937
| 0
| 43.6117
| 0
| 94.72
| 23.523243
| 14.695602
| 0
| 18.934883
| 12.108208
| 74.858438
| 0
| 6.923737
| 53.098036
| 16.807625
| 9.473726
| 16.659279
| 0
| 27.138875
| 19.175639
| 1.751072
| -0.740356
| 15.954508
| 3.279528
| 4.614789
| 0
| 0.375
| 40
| 2
| 8
| 0
| 3
| 3
| 3
| 2
| 5
| 7
| 2
| 8
| 6
| 0
| 1
| 1
| 8
| 5.6056
| 152.054
| 0
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 13
| 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
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
|
CCCCCCOC(=O)C1(CC2N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N(C7=C53)C1(O2)C)CNC6=O)O
|
3,843
| 11.420648
| 11.420648
| 0.089167
| -1.131618
| 0.708219
| 189.17
| 182.114
| 189.042593
| 70
| 0
| 0.351953
| -0.476565
| 0.476565
| 0.351953
| 1.285714
| 2
| 2.714286
| 16.366439
| 10.169614
| 2.058022
| -1.98329
| 2.062662
| -2.086039
| 5.89032
| 0.069058
| 2.174252
| 2.856132
| 556.540821
| 10.129392
| 7.150462
| 7.150462
| 6.681541
| 4.036556
| 4.036556
| 2.898
| 2.898
| 1.967702
| 1.967702
| 1.312202
| 1.312202
| -2.1
| 1,815.500437
| 8.496118
| 2.990703
| 1.264784
| 78.814936
| 10.090506
| 5.693928
| 5.42879
| 0
| 0
| 5.969305
| 4.794537
| 4.794537
| 0
| 0
| 12.132734
| 12.132734
| 16.969292
| 0
| 9.901065
| 16.87223
| 0
| 4.983979
| 0
| 0
| 0
| 46.249091
| 0
| 0
| 5.42879
| 0
| 0
| 0
| 16.059811
| 0
| 0
| 10.488465
| 35.126373
| 0
| 10.902925
| 0
| 70.16
| 5.969305
| 9.589074
| 0
| 11.122718
| 10.902925
| 6.066367
| 0
| 24.265468
| 0
| 4.983979
| 5.106527
| 0
| 0
| 24.714892
| 9.196275
| 0.169306
| -1.131618
| 7.884479
| 0
| 0
| 0
| 0
| 14
| 2
| 4
| 0
| 0
| 0
| 1
| 1
| 2
| 2
| 2
| 4
| 1
| 0
| 0
| 0
| 2
| 1.2263
| 51.528
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O
|
3,844
| 13.322544
| 13.322544
| 0.059147
| -0.140248
| 0.380145
| 452.518
| 428.326
| 452.196074
| 170
| 0
| 0.261333
| -0.507938
| 0.507938
| 0.261333
| 1
| 1.794118
| 2.529412
| 16.254805
| 9.980446
| 2.135484
| -2.142835
| 2.295055
| -2.256936
| 5.804365
| 0.475706
| 3.404786
| 1.507919
| 1,490.816867
| 23.492989
| 18.77081
| 18.77081
| 16.635362
| 11.283778
| 11.283778
| 8.202252
| 8.202252
| 5.889654
| 5.889654
| 4.121659
| 4.121659
| -4.33
| 99,579,966.661631
| 21.512293
| 9.266662
| 4.173699
| 195.487549
| 5.106527
| 11.573916
| 0
| 5.824404
| 5.559267
| 0
| 9.361637
| 4.983979
| 5.213385
| 10.197364
| 61.875495
| 46.523662
| 11.984273
| 17.447681
| 5.106527
| 10.902925
| 0
| 30.175212
| 0
| 32.730958
| 0
| 88.471698
| 0
| 28.264271
| 5.559267
| 0
| 5.749512
| 0
| 35.281739
| 12.965578
| 0
| 31.153236
| 71.524575
| 0
| 33.417684
| 0
| 109.58
| 0
| 9.901065
| 0
| 11.308779
| 23.272086
| 47.340675
| 6.066367
| 16.699834
| 48.530937
| 27.547871
| 4.983979
| 1.721924
| 0
| 18.067643
| 24.697787
| 4.363906
| 1.359011
| 20.753579
| 2.679087
| 2.52373
| 0
| 0.192308
| 34
| 2
| 8
| 0
| 0
| 0
| 3
| 2
| 5
| 7
| 2
| 8
| 7
| 0
| 0
| 0
| 5
| 4.3401
| 130.4315
| 0
| 0
| 0
| 0
| 0
| 6
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 3
| 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
| 1
| 0
| 0
| 0
| 0
| 0
|
CCCCC1=NC2=C(C=C(C=C2)O)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5
|
3,845
| 10.261765
| 10.261765
| 0.081101
| -1.068577
| 0.515834
| 187.195
| 174.091
| 187.084458
| 74
| 0
| 0.33045
| -0.480086
| 0.480086
| 0.33045
| 1.384615
| 1.923077
| 2.307692
| 16.369865
| 10.06943
| 2.112191
| -2.04588
| 2.061109
| -2.293031
| 5.851628
| -0.138262
| 2.030106
| 3.623442
| 224.183916
| 10.430721
| 7.194051
| 7.194051
| 5.947265
| 3.842825
| 3.842825
| 2.745665
| 2.745665
| 1.613331
| 1.613331
| 0.765772
| 0.765772
| -1.36
| 487.225327
| 11.64
| 5.314556
| 4.971357
| 75.855645
| 15.946722
| 6.041841
| 0
| 0
| 0
| 11.938611
| 4.794537
| 4.794537
| 0
| 0
| 6.578936
| 19.262465
| 5.573105
| 0
| 19.802129
| 11.938611
| 0
| 0
| 5.733667
| 25.304306
| 0
| 12.15204
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 28.193506
| 9.589074
| 0
| 19.262465
| 12.15204
| 0
| 0
| 0
| 100.62
| 17.980451
| 9.589074
| 0
| 18.414748
| 6.420822
| 0
| 0
| 0
| 0
| 6.578936
| 15.946722
| 0
| 0
| 20.506889
| 16.801968
| 5.283271
| -2.120524
| -0.91519
| 0.968796
| 3.308122
| 0
| 0.5
| 13
| 4
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 5
| 6
| 0
| 0
| 0
| 0
| 0.2094
| 46.238
| 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
|
C=C(CCCC(C(=O)O)N)C(=O)O
|
3,846
| 10.253642
| 10.253642
| 0.16287
| -1.298704
| 0.693598
| 166.176
| 156.096
| 166.062994
| 64
| 0
| 0.332367
| -0.479319
| 0.479319
| 0.332367
| 1.333333
| 1.916667
| 2.416667
| 16.399202
| 10.092014
| 2.121049
| -2.034384
| 2.020044
| -2.212967
| 5.718205
| -0.145995
| 2.057052
| 2.584604
| 255.735975
| 8.974691
| 6.473884
| 6.473884
| 5.698377
| 3.64709
| 3.64709
| 2.543758
| 2.543758
| 1.556936
| 1.556936
| 0.924664
| 0.924664
| -1.35
| 526.605419
| 8.743897
| 3.875201
| 2.358651
| 70.276219
| 10.213055
| 0
| 6.103966
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 30.331835
| 5.563451
| 6.420822
| 0
| 15.007592
| 5.969305
| 0
| 0
| 0
| 12.524788
| 0
| 35.895287
| 0
| 0
| 0
| 0
| 0
| 0
| 22.286326
| 11.215359
| 0
| 5.563451
| 30.331835
| 0
| 0
| 0
| 57.53
| 12.073272
| 4.794537
| 0
| 6.420822
| 0
| 5.563451
| 0
| 12.132734
| 18.199101
| 0
| 10.213055
| 0
| 0
| 10.253642
| 17.373648
| 0.826296
| -1.181618
| 9.030531
| -1.135833
| 0
| 0
| 0.222222
| 12
| 2
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 2
| 3
| 3
| 0
| 0
| 0
| 1
| 0.6746
| 43.7886
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C(C=C1)CC(C(=O)O)O
|
3,847
| 14.07499
| 14.07499
| 0.011943
| -1.143818
| 0.142276
| 672.867
| 620.451
| 672.388685
| 264
| 0
| 0.407472
| -0.443831
| 0.443831
| 0.407472
| 0.673469
| 1.142857
| 1.612245
| 16.566864
| 9.879456
| 2.328354
| -2.297686
| 2.203578
| -2.548624
| 5.918576
| -0.13317
| 3.03387
| 1.846593
| 1,477.618104
| 35.976116
| 29.225695
| 29.225695
| 23.1954
| 16.892153
| 16.892153
| 13.97613
| 13.97613
| 7.969431
| 7.969431
| 5.585024
| 5.585024
| -4.7
| 24,162,550,952.38228
| 38.745167
| 18.739012
| 14.128999
| 289.752721
| 31.527424
| 17.684732
| 0
| 17.721539
| 0
| 6.09324
| 14.383612
| 4.794537
| 0
| 0
| 104.84298
| 69.062759
| 12.338728
| 12.145807
| 29.021539
| 23.814779
| 0
| 15.950366
| 17.56948
| 96.553334
| 0
| 107.685861
| 0
| 0
| 21.684033
| 4.794537
| 0
| 0
| 58.751846
| 38.382939
| 11.835812
| 64.150684
| 90.995506
| 0
| 0
| 0
| 159.85
| 59.563225
| 24.284676
| 0
| 25.180371
| 12.841643
| 16.690354
| 0
| 20.771212
| 104.84298
| 15.950366
| 10.47053
| 5.488149
| 0
| 52.887934
| 20.127271
| 7.512778
| -2.370577
| 25.364375
| -0.730998
| 9.137735
| 0
| 0.435897
| 49
| 6
| 10
| 0
| 0
| 0
| 3
| 0
| 3
| 6
| 5
| 10
| 17
| 0
| 0
| 0
| 3
| 4.476
| 190.2203
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O
|
3,848
| 14.284383
| 14.284383
| 0.025542
| -2.570717
| 0.17321
| 808.019
| 738.467
| 807.476891
| 324
| 0
| 0.328979
| -0.455931
| 0.455931
| 0.328979
| 0.912281
| 1.561404
| 2.192982
| 16.662647
| 9.810193
| 2.564751
| -2.467109
| 2.391633
| -2.642439
| 6.387417
| -0.302485
| 3.199707
| 1.786504
| 1,465.713565
| 42.352278
| 35.426081
| 35.426081
| 26.910578
| 20.895073
| 20.895073
| 17.16617
| 17.16617
| 13.175824
| 13.175824
| 9.310252
| 9.310252
| -2.56
| 1,178,887,529,730.8164
| 47.121831
| 20.610825
| 10.797238
| 337.814872
| 49.010334
| 24.033019
| 0
| 5.787111
| 11.690425
| 5.969305
| 14.383612
| 4.794537
| 0
| 0
| 39.846989
| 94.61689
| 52.048689
| 36.623798
| 63.288573
| 23.442975
| 0
| 4.89991
| 29.58953
| 166.411323
| 27.874149
| 23.298249
| 0
| 0
| 0
| 0
| 0
| 0
| 137.303826
| 42.862464
| 29.58953
| 105.750639
| 23.298249
| 0
| 0
| 0
| 198.59
| 95.888071
| 39.604258
| 0
| 50.03316
| 49.671139
| 4.89991
| 14.219595
| 40.880766
| 19.923495
| 0
| 23.684315
| 29.557789
| 0
| 57.670727
| 45.564838
| 1.185886
| -8.590169
| -1.162088
| 0.618347
| 10.581226
| 4.49011
| 0.813953
| 57
| 4
| 14
| 1
| 3
| 4
| 0
| 0
| 0
| 13
| 4
| 14
| 6
| 1
| 2
| 3
| 4
| 3.4437
| 209.4592
| 0
| 4
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 1
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 1
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC1C=C(C(C(CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC1=O)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC)C)O)C
|
3,849
| 4.033771
| 4.033771
| 0.391523
| 0.391523
| 0.431689
| 508.447
| 479.215
| 508.137547
| 154
| 0
| 0.03609
| -0.308012
| 0.308012
| 0.03609
| 0.8
| 1.366667
| 1.966667
| 126.912704
| 9.702343
| 2.456883
| -2.539047
| 2.416852
| -2.639792
| 14.111932
| 0.004658
| 2.813915
| 1.498609
| 911.366679
| 20.338288
| 17.253017
| 19.410515
| 14.809663
| 11.117983
| 12.196732
| 8.661123
| 9.823314
| 7.016603
| 8.068989
| 5.565356
| 6.143451
| -1.69
| 14,929,509.217732
| 20.22597
| 9.208211
| 4.075192
| 193.389942
| 5.316789
| 0
| 0
| 0
| 0
| 0
| 4.89991
| 0
| 0
| 0
| 78.862772
| 77.196654
| 28.116526
| 0
| 0
| 22.590871
| 0
| 10.216698
| 5.917906
| 37.387987
| 13.089513
| 105.189676
| 0
| 0
| 5.316789
| 0
| 0
| 22.590871
| 30.073104
| 6.544756
| 9.488088
| 35.449904
| 84.929139
| 0
| 0
| 0
| 15.27
| 0
| 0
| 0
| 0
| 18.001588
| 12.462662
| 46.191693
| 0
| 0
| 117.736708
| 0
| 1.350087
| 2.464825
| 2.762196
| 4.033771
| 4.272178
| 1.151984
| 32.050515
| 2.631643
| 3.402801
| 0
| 0.333333
| 30
| 1
| 2
| 0
| 3
| 3
| 3
| 0
| 3
| 2
| 1
| 3
| 6
| 0
| 3
| 3
| 6
| 5.6757
| 132.5987
| 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
| 3
| 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
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CN2CCC1C(C2C(C3=CC=CC=C3)C4=CC=CC=C4)NCC5=CC=CC=C5I
|
3,850
| 13.393251
| 13.393251
| 0.047274
| -3.349628
| 0.157749
| 559.795
| 514.435
| 559.274978
| 212
| 0
| 0.328423
| -0.461443
| 0.461443
| 0.328423
| 1.135135
| 1.783784
| 2.324324
| 32.227717
| 9.990541
| 2.296014
| -2.283342
| 2.13103
| -2.502342
| 7.901843
| -0.152511
| 2.83898
| 3.07872
| 914.146889
| 28.009861
| 22.682902
| 24.393826
| 17.355593
| 12.796742
| 15.489711
| 9.819992
| 12.444893
| 5.971079
| 7.41738
| 3.511477
| 4.304431
| -1.66
| 48,961,347.932518
| 33.368297
| 17.032366
| 14.172743
| 227.50046
| 25.840971
| 21.98306
| 0
| 5.90718
| 0
| 5.969305
| 4.794537
| 13.212334
| 12.628789
| 0
| 50.600131
| 31.749654
| 37.057882
| 18.463702
| 27.480597
| 34.342527
| 0
| 10.633577
| 11.651574
| 77.290869
| 30.913115
| 35.895287
| 0
| 0
| 16.367245
| 0
| 0
| 12.628789
| 81.540852
| 35.320875
| 5.917906
| 46.100044
| 30.331835
| 0
| 0
| 0
| 136.82
| 39.963512
| 18.006871
| 0
| 43.202967
| 12.29761
| 18.240042
| 0
| 13.847474
| 30.331835
| 37.109841
| 15.207393
| 34.893614
| 4.238927
| 26.051257
| 6.113357
| 6.909079
| -0.637186
| 8.16611
| 0.874627
| 8.378732
| -3.349628
| 0.692308
| 37
| 4
| 9
| 0
| 0
| 0
| 1
| 0
| 1
| 9
| 4
| 11
| 18
| 0
| 0
| 0
| 1
| 1.7468
| 150.4466
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 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
| 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
|
CCC(C)C(COC(CC1=CC=CC=C1)C(=O)NC(CCS(=O)(=O)C)C(=O)OC(C)C)NCC(CS)N
|
3,851
| 5.965756
| 5.965756
| 0.79146
| 0.79146
| 0.799906
| 326.831
| 307.679
| 326.129824
| 118
| 0
| 0.137041
| -0.368965
| 0.368965
| 0.137041
| 1.043478
| 1.826087
| 2.608696
| 35.495691
| 10.117624
| 2.193923
| -2.357064
| 2.247076
| -2.454769
| 6.301605
| 0.250033
| 2.996682
| 1.391069
| 743.943183
| 15.648054
| 12.873941
| 13.62987
| 11.292826
| 7.933146
| 8.311111
| 5.955453
| 6.391889
| 4.487743
| 4.739719
| 3.189004
| 3.314992
| -2.04
| 397,479.880544
| 14.545837
| 6.221596
| 3.047987
| 140.595238
| 9.883888
| 5.824404
| 0
| 0
| 0
| 0
| 4.89991
| 4.983979
| 0
| 0
| 11.60094
| 41.961654
| 61.39094
| 0
| 0
| 17.288326
| 0
| 14.867867
| 0
| 6.544756
| 31.078935
| 59.377974
| 0
| 11.387856
| 4.89991
| 5.687386
| 0
| 11.60094
| 41.046892
| 6.544756
| 0
| 5.563451
| 48.79189
| 5.022633
| 11.387856
| 0
| 35.16
| 0
| 0
| 0
| 0
| 0
| 43.57082
| 16.814289
| 0
| 30.592788
| 37.966878
| 11.60094
| 0
| 5.965756
| 12.557196
| 0.79146
| 3.785649
| 0.974352
| 12.289776
| 3.913429
| 5.166826
| 0
| 0.277778
| 23
| 1
| 4
| 0
| 3
| 3
| 1
| 0
| 1
| 3
| 1
| 5
| 3
| 0
| 1
| 1
| 4
| 3.4901
| 94.1517
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 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
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CN(CCN1CC2=CN=C3C2=CC=CN3)C4=CC=C(C=C4)Cl
|
3,852
| 14.027086
| 14.027086
| 0.000066
| -0.966059
| 0.090498
| 705.871
| 657.487
| 705.3578
| 272
| 0
| 0.306013
| -0.481026
| 0.481026
| 0.306013
| 0.769231
| 1.423077
| 2.076923
| 19.142152
| 9.855729
| 2.310028
| -2.253401
| 2.271244
| -2.468861
| 5.982686
| -0.14295
| 3.455479
| 1.25603
| 1,810.966031
| 37.036594
| 29.893702
| 29.893702
| 25.066591
| 18.181914
| 18.181914
| 14.135915
| 14.135915
| 9.710253
| 9.710253
| 6.820615
| 6.820615
| -5.31
| 319,456,899,577.7412
| 37.933386
| 18.261057
| 10.604407
| 304.99617
| 20.640014
| 11.859062
| 0
| 11.814359
| 5.90718
| 5.969305
| 19.178149
| 4.390415
| 0
| 0
| 93.064701
| 97.028477
| 30.258257
| 5.917906
| 28.675091
| 29.378231
| 0
| 10.216698
| 17.753718
| 71.379823
| 11.861545
| 125.635815
| 0
| 11.126903
| 10.633577
| 10.077801
| 0
| 0
| 46.283879
| 27.34919
| 23.570939
| 73.857296
| 103.12824
| 0
| 11.126903
| 0
| 115.81
| 23.846958
| 28.675091
| 0
| 35.877488
| 57.301829
| 27.817257
| 12.132734
| 29.165378
| 80.577512
| 10.633577
| 0
| 13.437263
| 0
| 54.586995
| 16.169356
| 5.150635
| -3.249425
| 29.956386
| 3.06112
| 5.054336
| 0
| 0.348837
| 52
| 3
| 8
| 0
| 1
| 1
| 4
| 0
| 4
| 4
| 3
| 9
| 18
| 0
| 0
| 0
| 5
| 8.1283
| 200.8807
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 4
| 3
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 1
| 1
| 0
| 0
| 0
| 4
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CC(C)CC(C(=O)NC1=CC=CC=C1)NC(=O)C(CCC2=CC=C(C=C2)C3=CC=C(C=C3)F)CC(CCCCN4CC5=CC=CC=C5C4=O)C(=O)O
|
3,853
| 11.798346
| 11.798346
| 0.094861
| -4.136471
| 0.078848
| 510.717
| 453.261
| 510.391802
| 206
| 0
| 0.471985
| -0.38829
| 0.471985
| 0.38829
| 0.676471
| 1.117647
| 1.558824
| 31.204695
| 10.038573
| 2.235395
| -2.237248
| 2.425792
| -2.369961
| 7.46933
| -0.869966
| 2.756393
| 3.365685
| 486.401523
| 25.547913
| 22.84844
| 23.742867
| 16.161614
| 13.842094
| 15.337539
| 10.643516
| 12.097025
| 5.899072
| 6.883294
| 3.667249
| 4.414614
| -0.01
| 11,123,979.311312
| 33.99
| 22.207738
| 26.592249
| 210.311323
| 19.219833
| 19.255605
| 0
| 0
| 0
| 7.822697
| 9.047494
| 4.565048
| 0
| 0
| 103.236062
| 6.420822
| 6.606882
| 34.35678
| 32.832375
| 7.822697
| 0
| 0
| 0
| 115.76085
| 54.1153
| 0
| 0
| 0
| 0
| 0
| 0
| 7.822697
| 74.702236
| 18.349406
| 0
| 109.656883
| 0
| 0
| 0
| 0
| 85.22
| 13.926664
| 14.564987
| 0
| 19.820646
| 17.634669
| 12.841643
| 89.891503
| 0
| 21.143016
| 6.923737
| 13.784357
| 27.644593
| 0
| 9.640009
| 9.861269
| 0
| 0
| 0
| 20.362172
| 3.371554
| 1.759291
| 1
| 34
| 2
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 2
| 8
| 26
| 0
| 0
| 0
| 0
| 6.4652
| 141.0005
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 16
| 0
|
CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)O
|
3,854
| 11.281916
| 11.281916
| 0.117817
| -4.715039
| 0.165759
| 391.317
| 369.141
| 391.114451
| 146
| 0
| 0.469405
| -0.505699
| 0.505699
| 0.469405
| 1.5
| 2.192308
| 2.769231
| 31.204462
| 10.07918
| 2.198181
| -2.159259
| 2.375516
| -2.344097
| 7.458054
| -0.137766
| 2.550736
| 2.912185
| 691.014614
| 19.742276
| 14.031453
| 14.92588
| 12.152884
| 7.462945
| 8.993242
| 5.14483
| 6.384183
| 3.186183
| 3.651631
| 1.879413
| 2.186673
| -2.01
| 288,944.782958
| 22.031684
| 10.214681
| 7.479738
| 149.250838
| 30.470408
| 11.791353
| 0
| 0
| 0
| 13.792002
| 19.619051
| 4.565048
| 0
| 0
| 0
| 12.999757
| 30.413259
| 25.169772
| 38.620074
| 13.792002
| 0
| 10.300767
| 5.733667
| 26.117216
| 13.151638
| 35.355775
| 0
| 5.749512
| 11.050456
| 0
| 5.749512
| 7.822697
| 50.146641
| 31.771834
| 6.923737
| 16.820831
| 18.534944
| 0
| 0
| 0
| 184.46
| 26.440725
| 19.57264
| 0
| 42.266738
| 0
| 0
| 25.458681
| 0
| 0
| 14.824514
| 20.257354
| 20.264504
| 0
| 32.793686
| 22.046747
| 5.949147
| -1.409541
| -1.128521
| 3.75071
| 1.420529
| -4.715039
| 0.428571
| 26
| 7
| 11
| 0
| 0
| 0
| 0
| 1
| 1
| 8
| 6
| 12
| 11
| 0
| 0
| 0
| 1
| -0.26328
| 89.8818
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CC1=NC=C(C(=C1O)CNC(C=COCCN)C(=O)O)COP(=O)(O)O
|
3,855
| 10.097222
| 10.097222
| 0.81713
| -4.281559
| 0.384345
| 169.073
| 161.009
| 169.014009
| 60
| 0
| 0.32723
| -0.480073
| 0.480073
| 0.32723
| 1.6
| 2
| 2.1
| 31.19089
| 10.375865
| 2.225599
| -2.057703
| 2.338005
| -2.330539
| 7.513968
| -0.137571
| 1.599818
| 3.925818
| 173.731877
| 8.361807
| 4.967158
| 5.861585
| 4.327186
| 2.35679
| 4.154394
| 1.791989
| 3.486506
| 0.751729
| 1.620791
| 0.334324
| 1.002972
| -0.42
| 75.191457
| 9.58
| 3.115046
| 4.458065
| 56.81619
| 20.627018
| 6.041841
| 0
| 0
| 0
| 13.565068
| 9.359585
| 0
| 0
| 0
| 0
| 0
| 0
| 6.16191
| 24.252936
| 13.565068
| 0
| 0
| 5.733667
| 6.041841
| 6.16191
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 7.595762
| 33.066407
| 9.359585
| 0
| 0
| 0
| 0
| 0
| 0
| 120.85
| 25.768818
| 9.359585
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 20.627018
| 10.097222
| 0
| 26.318102
| 8.076991
| 4.810856
| -1.413588
| -1.48534
| -0.81713
| 0
| -4.281559
| 0.666667
| 10
| 5
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 4
| 7
| 3
| 0
| 0
| 0
| 0
| -1.424
| 32.5223
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(C(C(=O)O)N)P(=O)(O)O
|
3,856
| 10.776003
| 10.776003
| 0.252454
| -1.084879
| 0.766604
| 208.213
| 196.117
| 208.073559
| 80
| 0
| 0.306922
| -0.481211
| 0.481211
| 0.306922
| 1.133333
| 1.733333
| 2.2
| 16.373585
| 9.963766
| 2.204751
| -2.086954
| 2.120905
| -2.195869
| 5.774902
| -0.147736
| 2.172681
| 2.670147
| 344.865371
| 11.259149
| 8.089239
| 8.089239
| 7.092224
| 4.578424
| 4.578424
| 3.322746
| 3.322746
| 2.095187
| 2.095187
| 1.356186
| 1.356186
| -1.84
| 2,042.32016
| 11.235988
| 5.143129
| 3.80618
| 87.167625
| 10.213055
| 0
| 0
| 0
| 0
| 11.938611
| 9.589074
| 0
| 0
| 0
| 30.331835
| 11.984273
| 0
| 12.338728
| 19.802129
| 11.938611
| 0
| 0
| 5.917906
| 12.841643
| 0
| 35.895287
| 0
| 0
| 0
| 0
| 0
| 0
| 22.151665
| 16.009896
| 5.917906
| 11.984273
| 30.331835
| 0
| 0
| 0
| 74.6
| 17.856517
| 9.589074
| 0
| 12.841643
| 0
| 5.563451
| 0
| 24.265468
| 6.066367
| 0
| 10.213055
| 0
| 0
| 21.217044
| 17.36758
| 0.839028
| -3.009737
| 9.009992
| -0.090574
| 0
| 0
| 0.272727
| 15
| 2
| 4
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 2
| 4
| 5
| 0
| 0
| 0
| 1
| 1.4046
| 53.5246
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C(C=C1)CC(CC(=O)O)C(=O)O
|
3,857
| 11.632445
| 11.632445
| 0.061806
| -2.653773
| 0.61355
| 236.337
| 216.177
| 236.119464
| 90
| 0
| 0.322914
| -0.479882
| 0.479882
| 0.322914
| 1.533333
| 2.066667
| 2.466667
| 32.224486
| 10.014912
| 2.28228
| -2.189886
| 2.095468
| -2.457094
| 7.91885
| -0.142211
| 2.119495
| 4.207792
| 309.319146
| 12.112884
| 9.284843
| 10.101339
| 6.711143
| 4.975207
| 6.871489
| 4.046256
| 6.486422
| 2.267323
| 4.079054
| 0.963374
| 2.676256
| -0.62
| 1,015.238277
| 14.38
| 5.459965
| 5.736422
| 91.022914
| 10.840195
| 5.538925
| 0
| 0
| 0
| 5.969305
| 9.574115
| 4.208898
| 0
| 0
| 13.344559
| 19.76538
| 21.234719
| 0
| 14.109963
| 15.698317
| 4.779578
| 0
| 5.733667
| 38.648865
| 11.505707
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 32.329364
| 14.523549
| 4.779578
| 33.109939
| 0
| 0
| 0
| 0
| 104.24
| 21.237243
| 9.003436
| 0
| 12.173675
| 5.752854
| 12.841643
| 6.923737
| 0
| 6.923737
| 0
| 15.619773
| 19.162147
| 0
| 10.672965
| 8.735158
| 4.107907
| -0.723071
| 0
| 1.694211
| 3.337789
| -2.653773
| 0.888889
| 15
| 4
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 3
| 6
| 7
| 0
| 0
| 0
| 0
| 1.02537
| 60.3493
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCCCS(=N)(=O)CCC(C)(C(=O)O)N
|
3,858
| 12.064646
| 12.064646
| 0.003326
| -1.161806
| 0.26233
| 363.436
| 338.236
| 363.146407
| 138
| 0
| 0.325967
| -0.480086
| 0.480086
| 0.325967
| 1.083333
| 1.666667
| 2.083333
| 32.116868
| 10.042396
| 2.272907
| -2.219156
| 2.037922
| -2.534284
| 7.798561
| -0.1431
| 2.483574
| 4.471598
| 471.426132
| 18.861443
| 13.689812
| 14.58424
| 11.094331
| 7.514731
| 8.147186
| 5.708147
| 6.073295
| 3.300927
| 3.666075
| 1.834021
| 2.091131
| -1.81
| 79,901.545532
| 22.19
| 10.869597
| 8.157556
| 145.312736
| 26.580299
| 18.125522
| 0
| 11.814359
| 0
| 11.938611
| 14.383612
| 4.794537
| 12.628789
| 0
| 13.847474
| 18.759549
| 12.173675
| 0
| 29.391204
| 36.381759
| 0
| 10.633577
| 11.651574
| 51.235462
| 5.752854
| 0
| 0
| 0
| 16.367245
| 0
| 0
| 12.628789
| 57.844401
| 19.178149
| 5.917906
| 33.109939
| 0
| 0
| 0
| 0
| 158.82
| 41.878493
| 19.178149
| 0
| 30.933225
| 0
| 0
| 0
| 13.847474
| 0
| 23.262366
| 15.946722
| 0
| 3.985421
| 45.510021
| 22.50715
| 5.326615
| -3.72389
| -3.079563
| 0.39282
| 3.303648
| 0
| 0.714286
| 24
| 6
| 9
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 6
| 10
| 11
| 0
| 0
| 0
| 0
| -0.7914
| 89.6504
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 4
| 2
| 0
| 0
| 0
| 0
| 2
| 1
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)C(C(=O)O)NC(=O)C(CS)NC(=O)CCCC(C(=O)O)N
|
3,859
| 5.5975
| 5.5975
| 0.290123
| 0.290123
| 0.557413
| 133.26
| 118.14
| 133.09252
| 50
| 0
| 0.012988
| -0.326934
| 0.326934
| 0.012988
| 1.5
| 2
| 2.125
| 32.116867
| 10.066007
| 2.003435
| -2.089128
| 2.020729
| -2.229348
| 7.798096
| 0.524822
| 1.647869
| 3.098828
| 54.490225
| 6.568914
| 5.593478
| 6.487905
| 3.663902
| 3.029007
| 3.661462
| 2.572203
| 2.937351
| 1.008663
| 1.47768
| 0.680034
| 0.829106
| 0.31
| 42.844591
| 8.31
| 4.214772
| 4.468479
| 57.058919
| 5.733667
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 12.628789
| 0
| 13.847474
| 12.338728
| 11.794694
| 0
| 0
| 12.628789
| 0
| 0
| 11.651574
| 26.310137
| 5.752854
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 12.628789
| 11.794694
| 0
| 5.917906
| 20.268296
| 0
| 0
| 0
| 0
| 26.02
| 0
| 0
| 0
| 0
| 11.959747
| 12.173675
| 0
| 0
| 0
| 26.476264
| 5.733667
| 0
| 4.065139
| 0
| 0
| 5.5975
| 1.509444
| 0.290123
| 1.086806
| 4.339877
| 0
| 1
| 8
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 2
| 3
| 0
| 0
| 0
| 0
| 1.2896
| 41.2834
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)CC(CS)N
|
3,860
| 10.77996
| 10.77996
| 0.003148
| -1.135935
| 0.575228
| 198.178
| 188.098
| 198.064057
| 76
| 0
| 0.321837
| -0.503111
| 0.503111
| 0.321837
| 1.642857
| 2.285714
| 2.785714
| 16.367782
| 10.284221
| 2.109864
| -2.089607
| 1.989746
| -2.341849
| 5.724289
| -0.138369
| 2.109223
| 2.829541
| 398.572907
| 10.715178
| 7.251995
| 7.251995
| 6.502908
| 3.879028
| 3.879028
| 2.835853
| 2.835853
| 1.682658
| 1.682658
| 0.931318
| 0.931318
| -1.82
| 1,115.779106
| 10.262102
| 3.925464
| 2.33204
| 79.207251
| 20.513822
| 6.041841
| 5.749512
| 5.42879
| 0
| 5.969305
| 9.589074
| 0
| 0
| 0
| 0
| 0
| 25.004811
| 0
| 15.007592
| 5.969305
| 0
| 4.5671
| 5.733667
| 12.586597
| 0
| 28.683382
| 0
| 5.749512
| 11.162458
| 0
| 5.749512
| 0
| 26.791301
| 11.339294
| 0
| 0
| 23.254591
| 0
| 0
| 0
| 105.55
| 23.189448
| 9.589074
| 0
| 6.544756
| 0
| 12.263211
| 10.763943
| 0
| 0
| 0
| 15.946722
| 1.342778
| 0
| 21.172904
| 17.534659
| 4.747378
| -1.561779
| 0.084338
| 2.509907
| 0.003148
| 0
| 0.25
| 14
| 4
| 6
| 0
| 0
| 0
| 0
| 1
| 1
| 5
| 3
| 6
| 3
| 0
| 0
| 0
| 1
| -1.0342
| 47.978
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CN(C=C(C1=O)O)CC(C(=O)O)N
|
3,861
| 10.29869
| 10.29869
| 0.494516
| -0.945827
| 0.307895
| 187.243
| 170.107
| 187.132077
| 76
| 0
| 0.319967
| -0.480086
| 0.480086
| 0.319967
| 1.538462
| 2.153846
| 2.615385
| 16.367545
| 10.122154
| 2.089396
| -2.036258
| 1.987735
| -2.292685
| 5.76843
| -0.138216
| 2.022803
| 3.360052
| 187.828161
| 10.267585
| 7.863153
| 7.863153
| 6.036581
| 4.286497
| 4.286497
| 2.963615
| 2.963615
| 1.601644
| 1.601644
| 0.85494
| 0.85494
| -1.1
| 519.860388
| 11.9
| 6.41974
| 7.266972
| 77.824706
| 16.573862
| 6.041841
| 0
| 0
| 0
| 5.969305
| 9.786942
| 0
| 0
| 0
| 0
| 26.186202
| 6.544756
| 5.83562
| 9.901065
| 11.804925
| 0
| 0
| 16.45974
| 32.228043
| 6.544756
| 0
| 0
| 0
| 11.467335
| 0
| 0
| 0
| 29.49805
| 4.794537
| 0
| 26.186202
| 4.992405
| 0
| 0
| 0
| 101.7
| 12.011146
| 4.794537
| 0
| 0
| 18.801198
| 12.841643
| 0
| 6.923737
| 0
| 4.992405
| 16.573862
| 0
| 0
| 14.271164
| 8.4542
| 10.612311
| -0.387926
| -0.747266
| 2.091507
| 2.372676
| 0
| 0.75
| 13
| 5
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 5
| 6
| 0
| 0
| 0
| 0
| -0.0543
| 51.6256
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
CC(=NCCCCC(C(=O)O)N)N
|
3,862
| 10.875938
| 10.875938
| 0.247389
| -0.806529
| 0.124439
| 233.228
| 218.108
| 233.112404
| 92
| 0
| 0.322129
| -0.467854
| 0.467854
| 0.322129
| 1.6875
| 2.3125
| 2.8125
| 16.668485
| 10.155443
| 2.118176
| -2.066831
| 1.961888
| -2.360027
| 5.761993
| -0.52494
| 2.213958
| 3.742092
| 279.950751
| 12.552042
| 8.880792
| 8.880792
| 7.468433
| 4.514018
| 4.514018
| 2.907756
| 2.907756
| 1.66516
| 1.66516
| 0.908819
| 0.908819
| -1.9
| 2,233.884105
| 14.1
| 7.399294
| 6.53849
| 91.952049
| 16.204198
| 6.041841
| 5.032314
| 0
| 5.959555
| 5.969305
| 4.794537
| 15.106723
| 0
| 0
| 5.425791
| 12.841643
| 6.544756
| 7.109798
| 14.563714
| 11.92886
| 0
| 5.425791
| 16.45974
| 18.883484
| 13.654554
| 10.114318
| 0
| 0
| 16.893126
| 0
| 0
| 0
| 36.657568
| 9.5314
| 10.114318
| 12.841643
| 4.992405
| 0
| 0
| 0
| 145.87
| 17.04346
| 14.908855
| 0
| 12.504311
| 12.841643
| 0
| 7.109798
| 5.425791
| 0
| 9.729268
| 11.467335
| 4.416662
| 0
| 24.46258
| 9.124704
| 12.290931
| -0.780549
| -0.703797
| 0.859403
| 0.247389
| 1.249342
| 0.714286
| 16
| 5
| 9
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 3
| 9
| 6
| 0
| 0
| 0
| 0
| -1.6371
| 55.8449
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 2
| 1
| 2
| 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
| 1
| 0
| 1
| 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
| 1
| 0
|
COC(=O)C(CCCN=C(N)N[N+](=O)[O-])N
|
3,863
| 11.759708
| 11.759708
| 0.191915
| -4.768421
| 0.181131
| 423.487
| 385.183
| 423.238589
| 166
| 0
| 0.469166
| -0.479651
| 0.479651
| 0.469166
| 0.857143
| 1.285714
| 1.678571
| 31.204462
| 10.043091
| 2.241959
| -2.145923
| 2.351381
| -2.432764
| 7.458333
| -0.142347
| 2.610979
| 3.598057
| 467.198494
| 21.252866
| 17.1058
| 18.000227
| 13.259037
| 10.481937
| 12.012234
| 7.237321
| 8.476674
| 4.550083
| 5.035504
| 2.916146
| 3.259409
| -0.95
| 657,676.960714
| 27.05
| 16.955085
| 18.415019
| 168.226973
| 20.210139
| 0
| 6.041841
| 5.90718
| 0
| 13.792002
| 9.318284
| 9.359585
| 0
| 0
| 83.973597
| 6.420822
| 6.420822
| 6.606882
| 33.57122
| 19.699182
| 0
| 5.316789
| 0
| 102.857081
| 6.606882
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 7.822697
| 39.418558
| 18.67787
| 0
| 96.81524
| 0
| 0
| 0
| 0
| 133.16
| 32.347905
| 14.154123
| 0
| 6.420822
| 6.420822
| 19.262465
| 57.787395
| 0
| 0
| 16.764273
| 14.893351
| 14.766311
| 0
| 39.955397
| 11.181027
| 0
| -1.850048
| -1.47028
| 15.705634
| 1.452602
| -4.768421
| 0.894737
| 28
| 4
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 9
| 19
| 0
| 0
| 0
| 0
| 4.1464
| 107.8746
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 11
| 0
|
CCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)O)C(=O)O
|
3,864
| 10.374726
| 10.374726
| 0.625
| -1.003519
| 0.6558
| 151.165
| 142.093
| 151.063329
| 58
| 0
| 0.324622
| -0.479831
| 0.479831
| 0.324622
| 1.363636
| 1.909091
| 2.363636
| 16.367579
| 10.095567
| 2.116963
| -2.039017
| 2.077511
| -2.197307
| 5.745823
| -0.138193
| 2.045606
| 2.851178
| 245.528788
| 8.267585
| 5.896914
| 5.896914
| 5.215214
| 3.249098
| 3.249098
| 2.226592
| 2.226592
| 1.424742
| 1.424742
| 0.802952
| 0.802952
| -1.35
| 335.47939
| 7.753627
| 3.163428
| 1.782314
| 64.456934
| 10.840195
| 6.041841
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 30.331835
| 5.563451
| 0
| 0
| 9.901065
| 5.969305
| 0
| 0
| 5.733667
| 6.041841
| 0
| 35.895287
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 11.075833
| 4.794537
| 0
| 11.605292
| 30.331835
| 0
| 0
| 0
| 63.32
| 12.011146
| 4.794537
| 0
| 0
| 5.563451
| 0
| 0
| 24.265468
| 6.066367
| 0
| 10.840195
| 0
| 0
| 10.374726
| 8.510429
| 5.963241
| -1.003519
| 7.821789
| 0
| 0
| 0
| 0.125
| 11
| 3
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 2
| 3
| 2
| 0
| 0
| 0
| 1
| 0.771
| 41.0062
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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(=O)O)N
|
3,865
| 10.226744
| 10.226744
| 0.207312
| -0.988125
| 0.202022
| 191.256
| 178.152
| 191.072848
| 70
| 0
| 0.319969
| -0.480086
| 0.480086
| 0.319969
| 1.666667
| 2.25
| 2.666667
| 32.116953
| 10.157853
| 2.089014
| -2.02721
| 1.947308
| -2.295004
| 7.963397
| -0.138196
| 1.966328
| 3.439909
| 179.632011
| 9.560478
| 6.60326
| 7.497687
| 5.536581
| 3.510104
| 3.957318
| 2.326879
| 2.785078
| 1.264241
| 1.405662
| 0.628282
| 0.728282
| -0.75
| 312.646102
| 11.25
| 5.844336
| 5.992415
| 76.249888
| 16.573862
| 6.041841
| 5.167652
| 0
| 0
| 5.969305
| 9.786942
| 0
| 0
| 12.628789
| 0
| 12.841643
| 6.544756
| 0
| 9.901065
| 23.765746
| 0
| 0
| 16.45974
| 18.883484
| 6.544756
| 0
| 0
| 0
| 11.467335
| 0
| 0
| 12.628789
| 28.830082
| 4.794537
| 0
| 12.841643
| 4.992405
| 0
| 0
| 0
| 101.7
| 12.011146
| 4.794537
| 0
| 5.167652
| 19.3864
| 0
| 0
| 0
| 0
| 17.621194
| 16.573862
| 0
| 3.743519
| 13.99276
| 8.59722
| 10.370714
| -0.988125
| -0.804313
| 1.008549
| 0.468565
| 0
| 0.666667
| 12
| 5
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 4
| 6
| 5
| 0
| 0
| 0
| 0
| -0.577
| 50.3206
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
C(CC(C(=O)O)N)CN=C(N)S
|
3,866
| 10.336797
| 10.336797
| 0.185185
| -0.978009
| 0.487408
| 159.141
| 150.069
| 159.053158
| 62
| 0
| 0.32022
| -0.48099
| 0.48099
| 0.32022
| 1.272727
| 1.909091
| 2.181818
| 16.37241
| 10.069335
| 2.324927
| -2.003498
| 2.131117
| -2.294898
| 5.772048
| -0.140975
| 2.326922
| 2.46898
| 171.021305
| 8.430721
| 5.779838
| 5.779838
| 5.109061
| 3.299786
| 3.299786
| 2.569935
| 2.569935
| 1.778207
| 1.778207
| 1.111957
| 1.111957
| -1.1
| 346.711354
| 8.00101
| 2.874846
| 1.676077
| 63.019504
| 15.529843
| 6.041841
| 0
| 0
| 0
| 11.938611
| 9.589074
| 0
| 0
| 0
| 0
| 6.420822
| 6.544756
| 5.917906
| 19.802129
| 11.938611
| 0
| 5.316789
| 5.917906
| 12.462662
| 6.544756
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 34.738263
| 9.589074
| 5.917906
| 6.420822
| 0
| 0
| 0
| 0
| 86.63
| 23.898357
| 9.589074
| 0
| 12.965578
| 0
| 0
| 0
| 0
| 0
| 5.316789
| 10.213055
| 0
| 0
| 20.651094
| 19.544323
| 0
| -2.452685
| -0.684167
| 0.185185
| 0.25625
| 0
| 0.666667
| 11
| 3
| 5
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 3
| 5
| 2
| 0
| 1
| 1
| 1
| -0.8663
| 35.1693
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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(CNC1C(=O)O)C(=O)O
|
3,867
| 11.247552
| 11.247552
| 0.017293
| -0.775115
| 0.596839
| 328.412
| 304.22
| 328.178693
| 128
| 0
| 0.251966
| -0.507122
| 0.507122
| 0.251966
| 1.208333
| 1.916667
| 2.583333
| 16.268185
| 10.032348
| 2.139361
| -2.1779
| 2.216144
| -2.305054
| 5.95213
| 0.099703
| 2.58516
| 1.847302
| 673.567047
| 17.526733
| 13.774849
| 13.774849
| 11.469234
| 8.051626
| 8.051626
| 5.990205
| 5.990205
| 4.039354
| 4.039354
| 2.518861
| 2.518861
| -2.37
| 222,954.572069
| 17.975702
| 8.473168
| 5.07776
| 141.682835
| 21.263511
| 5.749512
| 0
| 0
| 5.90718
| 0
| 4.794537
| 0
| 0
| 0
| 36.398202
| 43.025018
| 12.586597
| 11.667418
| 15.007592
| 5.90718
| 0
| 5.316789
| 5.733667
| 31.911188
| 6.544756
| 65.221291
| 0
| 5.749512
| 11.050456
| 0
| 5.749512
| 0
| 28.706832
| 6.420822
| 0
| 40.933417
| 48.530937
| 0
| 0
| 0
| 95.58
| 12.011146
| 15.007592
| 0
| 17.354804
| 12.108208
| 12.841643
| 17.696186
| 6.066367
| 18.199101
| 24.37326
| 5.733667
| 0
| 0
| 11.247552
| 23.126675
| 7.055717
| -0.895022
| 14.883809
| 1.150462
| 2.430807
| 0
| 0.315789
| 24
| 5
| 5
| 0
| 0
| 0
| 2
| 0
| 2
| 4
| 4
| 5
| 8
| 0
| 0
| 0
| 2
| 2.1354
| 93.8122
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(CCC1=CC=CC=C1)NCC(C2=CC(=C(C=C2)O)C(=O)N)O
|
3,868
| 12.750154
| 12.750154
| 0.308251
| -1.922014
| 0.368123
| 376.431
| 352.239
| 376.130422
| 142
| 0
| 0.326583
| -0.479694
| 0.479694
| 0.326583
| 1.36
| 1.92
| 2.28
| 32.166574
| 9.807625
| 2.600219
| -2.371841
| 2.356443
| -2.640235
| 8.13473
| -0.140362
| 2.742949
| 3.041942
| 568.083126
| 19.52458
| 14.47674
| 15.293237
| 11.445007
| 7.799642
| 8.78524
| 6.470443
| 7.463243
| 4.176185
| 5.276138
| 2.695052
| 3.770362
| -1.65
| 160,229.345716
| 21.392827
| 8.152568
| 4.308309
| 149.094234
| 25.953159
| 6.041841
| 5.538925
| 16.929636
| 0
| 5.969305
| 14.383612
| 4.794537
| 0
| 0
| 32.533097
| 5.917906
| 12.676591
| 18.125839
| 34.497731
| 34.660827
| 0
| 10.633577
| 11.835812
| 51.483648
| 5.752854
| 0
| 0
| 0
| 10.633577
| 0
| 0
| 11.761885
| 67.760076
| 19.178149
| 11.835812
| 27.694949
| 0
| 0
| 0
| 0
| 153.03
| 58.523453
| 29.391204
| 0
| 5.752854
| 11.761885
| 6.923737
| 6.923737
| 13.847474
| 0
| 10.633577
| 5.106527
| 0
| 0.535324
| 46.882572
| 33.830561
| -1.922014
| -4.118147
| -1.313552
| -2.817696
| 5.839619
| 0
| 0.733333
| 25
| 5
| 9
| 0
| 1
| 1
| 0
| 0
| 0
| 7
| 5
| 10
| 7
| 0
| 1
| 1
| 1
| -1.282
| 89.5948
| 1
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 4
| 3
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CC1C(C(NC1=O)(C(C(C)C)O)C(=O)SCC(C(=O)O)NC(=O)C)O
|
3,869
| 9.832316
| 9.832316
| 0.708487
| -1.852297
| 0.20298
| 344.313
| 320.121
| 344.131862
| 138
| 0
| 0.186732
| -0.393579
| 0.393579
| 0.186732
| 0.826087
| 1.391304
| 1.869565
| 16.715169
| 9.982761
| 2.462358
| -2.417761
| 2.243966
| -2.612419
| 4.906102
| -0.327004
| 2.566798
| 2.885103
| 340.968627
| 17.731686
| 12.158892
| 12.158892
| 10.776493
| 6.998764
| 6.998764
| 5.288411
| 5.288411
| 3.623885
| 3.623885
| 2.164319
| 2.164319
| -0.44
| 84,219.204548
| 20.604326
| 9.149998
| 4.775682
| 131.122977
| 55.432472
| 48.831731
| 6.290027
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 19.820646
| 55.432472
| 0
| 0
| 0
| 0
| 55.121758
| 19.820646
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 120.90115
| 9.473726
| 0
| 0
| 0
| 0
| 0
| 0
| 200.53
| 74.942404
| 30.639164
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 24.793308
| 10.145407
| 0
| 0
| 84.885103
| 0
| 0
| 0
| -15.077138
| -2.453373
| 0
| 1
| 23
| 9
| 11
| 0
| 1
| 1
| 0
| 0
| 0
| 11
| 9
| 11
| 8
| 0
| 1
| 1
| 1
| -5.7612
| 70.8322
| 0
| 9
| 9
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(C1C(C(C(C(O1)OC(C(CO)O)C(C(CO)O)O)O)O)O)O
|
3,870
| 9.997826
| 9.997826
| 0.668122
| -2.368857
| 0.237891
| 342.297
| 320.121
| 342.116212
| 136
| 0
| 0.218622
| -0.393567
| 0.393567
| 0.218622
| 0.869565
| 1.478261
| 2
| 16.739841
| 9.986204
| 2.560336
| -2.40681
| 2.332306
| -2.604497
| 4.97511
| -0.318451
| 2.797665
| 2.128188
| 393.203227
| 17.361443
| 12.042576
| 12.042576
| 10.784241
| 7.046446
| 7.046446
| 5.584617
| 5.584617
| 4.04143
| 4.04143
| 2.627594
| 2.627594
| -0.44
| 117,627.817581
| 18.892352
| 7.207281
| 3.358334
| 130.436458
| 55.062808
| 42.727765
| 6.290027
| 5.787111
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 19.820646
| 55.062808
| 0
| 0
| 0
| 0
| 54.804903
| 19.820646
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 115.477768
| 14.210589
| 0
| 0
| 0
| 0
| 0
| 0
| 189.53
| 74.625548
| 30.639164
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 24.423644
| 15.31077
| 0
| 0
| 76.507374
| 0
| -2.368857
| 0
| -12.212383
| -2.320238
| 0
| 1
| 23
| 8
| 11
| 0
| 2
| 2
| 0
| 0
| 0
| 11
| 8
| 11
| 5
| 0
| 2
| 2
| 2
| -5.3956
| 68.6414
| 0
| 8
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C(C1C(C(C(C(O1)OC2C(OC(C2O)(CO)O)CO)O)O)O)O
|
3,871
| 11.908477
| 11.908477
| 0.042887
| -1.28496
| 0.550852
| 431.558
| 402.326
| 431.187877
| 162
| 0
| 0.232378
| -0.473423
| 0.473423
| 0.232378
| 1.266667
| 2.133333
| 2.933333
| 32.197217
| 10.110577
| 2.109686
| -2.258955
| 2.151945
| -2.286041
| 7.844579
| -0.1179
| 3.242175
| 1.302812
| 832.668008
| 21.020451
| 17.125539
| 17.942035
| 14.686673
| 10.28
| 11.768034
| 7.233487
| 8.69049
| 4.740742
| 5.931399
| 3.262725
| 4.240887
| -2.45
| 8,461,156.950908
| 22.240046
| 12.29211
| 8.119281
| 179.510305
| 14.470802
| 18.119983
| 0
| 11.787168
| 0
| 0
| 13.903345
| 4.983979
| 0
| 0
| 12.496842
| 55.769729
| 36.152292
| 12.016017
| 18.15745
| 16.706749
| 0
| 15.200677
| 0
| 31.560075
| 31.994005
| 60.201214
| 0
| 5.879988
| 10.053652
| 0
| 5.879988
| 0
| 51.993971
| 27.891716
| 0
| 30.586164
| 53.294666
| 0
| 0
| 0
| 84.67
| 10.799569
| 9.003436
| 0
| 17.412887
| 24.791874
| 19.634269
| 31.089079
| 18.329578
| 24.284774
| 15.200677
| 9.154014
| 22.722077
| 0
| 18.544165
| 2.720328
| 1.208974
| 1.169456
| 7.497951
| 10.826875
| 3.984024
| -1.28496
| 0.454545
| 30
| 1
| 7
| 0
| 1
| 1
| 0
| 2
| 2
| 6
| 1
| 8
| 11
| 0
| 1
| 1
| 3
| 2.6606
| 116.4311
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 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
|
C1CCN(CC1)CC2=CC(=NC=C2)OCC=CCNC(=O)CS(=O)CC3=CC=CO3
|
3,872
| 10.426601
| 10.426601
| 0.01283
| -1.643523
| 0.188431
| 504.529
| 468.241
| 504.220677
| 200
| 0
| 0.228725
| -0.504061
| 0.504061
| 0.228725
| 0.914286
| 1.628571
| 2.314286
| 16.728045
| 9.988622
| 2.461315
| -2.410236
| 2.366621
| -2.607186
| 5.506015
| -0.30731
| 2.844723
| 1.692564
| 806.951575
| 25.697942
| 19.76523
| 19.76523
| 16.671142
| 11.710349
| 11.710349
| 8.806514
| 8.806514
| 6.196718
| 6.196718
| 4.0185
| 4.0185
| -1.74
| 43,820,254.293185
| 27.841098
| 12.479504
| 6.529629
| 202.751119
| 59.430007
| 48.477277
| 17.78905
| 6.290027
| 0
| 0
| 0
| 0
| 0
| 0
| 19.76538
| 18.90801
| 11.629819
| 20.323561
| 59.430007
| 0
| 0
| 0
| 0
| 87.914842
| 20.323561
| 17.696186
| 0
| 17.248535
| 9.473726
| 0
| 17.248535
| 0
| 111.377071
| 20.63141
| 0
| 31.749654
| 12.132734
| 0
| 0
| 0
| 187.76
| 61.9147
| 35.745692
| 0
| 23.855417
| 11.984273
| 19.262465
| 13.176165
| 6.066367
| 0
| 6.923737
| 23.684315
| 27.187135
| 0
| 0
| 70.867024
| 0.585876
| 0.367306
| 3.002
| -9.638156
| 1.400856
| 1.394627
| 0.73913
| 35
| 7
| 12
| 0
| 2
| 2
| 1
| 0
| 1
| 12
| 7
| 12
| 10
| 0
| 2
| 2
| 3
| -1.2245
| 118.9096
| 0
| 6
| 6
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 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
| 1
| 0
|
CCCCCC1=C(C(=CC(=C1)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O)OC)O
|
3,873
| 12.591313
| 12.591313
| 0.016224
| -0.373853
| 0.302058
| 545.544
| 518.328
| 545.168581
| 206
| 0
| 0.30744
| -0.504254
| 0.504254
| 0.30744
| 0.8
| 1.5
| 2.175
| 16.531495
| 9.900055
| 2.340903
| -2.254719
| 2.547599
| -2.130304
| 6.131691
| 0.321181
| 3.320409
| 1.847001
| 1,832.478906
| 28.2918
| 22.577694
| 22.577694
| 19.357636
| 12.458528
| 12.458528
| 9.313359
| 9.313359
| 7.44958
| 7.44958
| 5.753026
| 5.753026
| -4.99
| 1,431,512,561.222343
| 25.296956
| 9.334235
| 3.450315
| 228.353803
| 42.88162
| 11.276948
| 28.747559
| 11.178302
| 0
| 5.946308
| 4.794537
| 0
| 0
| 0
| 6.066367
| 36.249741
| 40.251154
| 41.242916
| 38.31452
| 10.902925
| 0
| 4.5671
| 0
| 12.965578
| 35.548988
| 52.184981
| 0
| 74.15136
| 29.113105
| 0
| 40.443379
| 0
| 50.329142
| 12.965578
| 0
| 5.563451
| 45.609891
| 0
| 44.610906
| 0
| 121.75
| 0
| 15.007592
| 0
| 34.383881
| 52.243941
| 22.384282
| 20.285962
| 45.594861
| 10.633467
| 0
| 28.101466
| 35.699277
| 0
| 12.591313
| 22.23229
| 4.535587
| 1.786926
| 9.847936
| 0.563766
| 0.477436
| 7.598801
| 0.233333
| 40
| 2
| 10
| 1
| 2
| 3
| 2
| 1
| 3
| 10
| 2
| 10
| 6
| 0
| 0
| 0
| 6
| 5.0436
| 147.7616
| 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
| 1
| 0
| 0
| 0
| 3
| 0
| 7
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=CC2=C3C(=C4C5=CC(=C(C(=C5CCN4C3=C(OC2=CC1=O)O)OC)OC)OC)C6=CC(=C(C=C6)O)OC
|
3,874
| 12.526231
| 12.526231
| 0.032393
| -0.363619
| 0.33505
| 515.518
| 490.318
| 515.158017
| 194
| 0
| 0.30744
| -0.50424
| 0.50424
| 0.30744
| 0.815789
| 1.5
| 2.184211
| 16.509303
| 9.906136
| 2.321114
| -2.230353
| 2.524389
| -2.113794
| 6.129972
| 0.332367
| 3.279636
| 1.815758
| 1,763.736237
| 26.71445
| 21.246796
| 21.246796
| 18.39211
| 11.923505
| 11.923505
| 9.006259
| 9.006259
| 7.144613
| 7.144613
| 5.447095
| 5.447095
| -4.79
| 566,244,636.729812
| 23.599144
| 8.654481
| 3.278462
| 216.875316
| 38.144757
| 11.276948
| 28.747559
| 5.42879
| 0
| 5.946308
| 4.794537
| 0
| 0
| 0
| 6.066367
| 47.87956
| 34.687702
| 34.133118
| 33.577658
| 10.902925
| 0
| 4.5671
| 0
| 12.965578
| 28.43919
| 58.251349
| 0
| 68.401848
| 24.376242
| 0
| 34.693867
| 0
| 43.219345
| 12.965578
| 0
| 5.563451
| 51.676258
| 0
| 44.610906
| 0
| 112.52
| 0
| 15.007592
| 0
| 28.634369
| 52.243941
| 22.384282
| 20.285962
| 32.418696
| 22.766201
| 0
| 23.364603
| 29.518128
| 0
| 12.526231
| 22.493325
| 4.83963
| 1.536474
| 11.949884
| 0.666732
| 0.543466
| 6.092795
| 0.206897
| 38
| 2
| 9
| 1
| 2
| 3
| 2
| 1
| 3
| 9
| 2
| 9
| 5
| 0
| 0
| 0
| 6
| 5.035
| 141.2096
| 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
| 2
| 0
| 0
| 0
| 3
| 0
| 7
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=C(C=C(C=C1)C2=C3C4=CC(=C(C=C4CCN3C5=C(OC6=CC(=O)C(=CC6=C25)OC)O)OC)OC)O
|
3,875
| 11.442129
| 11.442129
| 0.057224
| -0.431306
| 0.703862
| 229.261
| 218.173
| 229.052112
| 82
| 0
| 0.351149
| -0.392758
| 0.392758
| 0.351149
| 1.8
| 2.6
| 3.2
| 32.166667
| 10.511606
| 2.266733
| -2.125534
| 2.297016
| -2.28236
| 7.995213
| -0.006287
| 2.656999
| 2.2043
| 408.363522
| 10.836499
| 7.867351
| 8.683847
| 7.202709
| 4.430532
| 5.479287
| 3.07845
| 4.2709
| 2.044409
| 3.15398
| 1.330063
| 2.260751
| -1.05
| 3,818.107942
| 10.46722
| 4.213447
| 2.137866
| 90.06691
| 15.577058
| 17.481762
| 0
| 0
| 0
| 5.689743
| 4.5671
| 4.794537
| 4.983979
| 11.761885
| 0
| 6.066367
| 11.949697
| 6.606882
| 9.84339
| 17.579748
| 0
| 9.551078
| 0
| 11.6639
| 18.093403
| 22.747491
| 0
| 0
| 11.423411
| 5.817863
| 0
| 11.761885
| 32.45334
| 4.736863
| 0
| 6.227901
| 17.057748
| 0
| 0
| 0
| 90.37
| 5.689743
| 4.794537
| 0
| 24.088644
| 5.752854
| 0
| 16.328985
| 12.263211
| 0
| 4.983979
| 15.577058
| 6.786463
| 1.467232
| 15.04457
| 8.875279
| 4.673483
| 0.816765
| 1.543352
| 1.183414
| -0.057224
| 0
| 0.5
| 15
| 3
| 6
| 0
| 1
| 1
| 0
| 1
| 1
| 7
| 2
| 7
| 2
| 0
| 1
| 1
| 2
| -0.5941
| 56.3632
| 0
| 1
| 1
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(OC(S1)CO)N2C=CC(=NC2=O)N
|
3,876
| 6.025203
| 6.025203
| 0.013334
| 0.013334
| 0.81381
| 256.096
| 249.04
| 255.007851
| 82
| 0
| 0.241599
| -0.381706
| 0.381706
| 0.241599
| 1.0625
| 1.8125
| 2.5
| 35.498261
| 10.139041
| 2.123551
| -2.058758
| 2.334826
| -2.040441
| 6.432896
| 0.999525
| 2.230877
| 2.63255
| 543.417709
| 11.706742
| 7.984321
| 9.496179
| 7.592224
| 4.293759
| 5.049688
| 3.005228
| 3.790393
| 1.936794
| 2.755697
| 1.229708
| 1.619738
| -1.59
| 4,372.519728
| 10.912299
| 4.112336
| 1.867897
| 101.402209
| 11.467335
| 5.693928
| 5.817863
| 5.948339
| 0
| 0
| 0
| 0
| 4.983979
| 10.197364
| 35.334614
| 6.066367
| 5.563451
| 10.045267
| 0
| 34.968082
| 0
| 15.181342
| 0
| 0
| 11.467335
| 28.244368
| 0
| 11.257379
| 11.467335
| 11.766202
| 0
| 23.20188
| 15.181342
| 0
| 0
| 0
| 18.199101
| 10.045267
| 11.257379
| 0
| 90.71
| 0
| 0
| 0
| 11.766202
| 21.302646
| 0
| 0
| 18.199101
| 0
| 15.181342
| 34.669215
| 0
| 11.906493
| 3.800942
| 8.238624
| 11.965103
| 0.176914
| 5.134145
| 0
| 0
| 0
| 0
| 16
| 4
| 5
| 0
| 0
| 0
| 1
| 1
| 2
| 5
| 2
| 7
| 1
| 0
| 0
| 0
| 2
| 2.0098
| 64.1078
| 0
| 0
| 0
| 2
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 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
|
C1=CC(=C(C(=C1)Cl)Cl)C2=C(N=C(N=N2)N)N
|
3,877
| 12.63235
| 12.63235
| 0.004212
| -1.685525
| 0.103994
| 985.127
| 908.519
| 984.492995
| 392
| 0
| 0.330661
| -0.459475
| 0.459475
| 0.330661
| 0.710145
| 1.333333
| 1.927536
| 16.757471
| 9.42215
| 2.707053
| -2.646608
| 2.697567
| -2.666418
| 5.850239
| -0.355007
| 3.84173
| 0.751772
| 1,845.744475
| 49.48167
| 40.525483
| 40.525483
| 32.640979
| 25.343641
| 25.343641
| 22.203555
| 22.203555
| 18.353405
| 18.353405
| 14.59721
| 14.59721
| -1.96
| 1,098,824,271,938,638.8
| 51.923324
| 20.049785
| 9.478306
| 402.326756
| 88.220849
| 55.438613
| 25.160107
| 0
| 0
| 11.938611
| 4.794537
| 4.794537
| 0
| 0
| 13.847474
| 106.797504
| 37.677213
| 54.935697
| 97.809923
| 11.938611
| 0
| 0
| 34.501605
| 234.492115
| 13.213764
| 11.649125
| 0
| 0
| 0
| 0
| 0
| 0
| 188.325247
| 56.957704
| 34.501605
| 112.171461
| 11.649125
| 0
| 0
| 0
| 288.28
| 134.207865
| 50.441294
| 0
| 61.111327
| 25.180371
| 37.677213
| 6.923737
| 26.847232
| 6.923737
| 6.923737
| 47.36863
| 60.059422
| 0
| 24.181791
| 88.075962
| -1.014454
| -0.579811
| 0
| -11.096492
| 10.290248
| 0
| 0.918367
| 69
| 8
| 20
| 4
| 5
| 9
| 0
| 0
| 0
| 20
| 8
| 20
| 11
| 4
| 4
| 8
| 9
| 0.6131
| 234.7914
| 0
| 8
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 2
| 10
| 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
|
CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CC(C5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)O)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC(=O)C)O
|
3,878
| 9.731473
| 9.731473
| 0.236617
| 0.236617
| 0.198772
| 346.555
| 308.251
| 346.28718
| 142
| 0
| 0.118534
| -0.507952
| 0.507952
| 0.118534
| 0.72
| 1.28
| 1.92
| 16.260755
| 10.03577
| 2.016626
| -2.049005
| 2.236191
| -1.870629
| 5.38053
| 0.452167
| 2.608692
| 1.884176
| 465.160636
| 18.16708
| 16.180673
| 16.180673
| 12.236382
| 10.395738
| 10.395738
| 7.147304
| 7.147304
| 4.770995
| 4.770995
| 3.158347
| 3.158347
| -1.44
| 344,623.821735
| 21.602445
| 14.865532
| 11.691464
| 154.534284
| 10.213055
| 11.499024
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 70.44235
| 62.287482
| 0
| 0
| 10.213055
| 0
| 0
| 0
| 0
| 96.81524
| 0
| 35.914593
| 0
| 11.499024
| 0
| 0
| 11.499024
| 0
| 10.213055
| 6.420822
| 0
| 95.95787
| 30.351141
| 0
| 0
| 0
| 40.46
| 0
| 10.213055
| 0
| 5.749512
| 5.749512
| 18.405095
| 83.116227
| 12.132734
| 0
| 19.075777
| 0
| 0
| 0
| 0
| 19.176986
| 0.858914
| 0.53597
| 4.768813
| 22.392872
| 2.266446
| 0
| 0.652174
| 25
| 2
| 2
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 2
| 2
| 15
| 0
| 0
| 0
| 1
| 7.2877
| 108.3106
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 10
| 0
|
CCCCCCCCC=CCCCCCCCC1=C(C=CC(=C1)O)O
|
3,879
| 9.360451
| 9.360451
| 0.287566
| 0.287566
| 0.768939
| 319.842
| 309.762
| 319.000467
| 100
| 0
| 0.145264
| -0.29576
| 0.29576
| 0.145264
| 1.45
| 2.3
| 3
| 35.495692
| 10.154354
| 2.26862
| -2.092863
| 2.525372
| -1.929964
| 8.25186
| 1.102684
| 3.121731
| 1.903398
| 688.694621
| 13.949383
| 10.362011
| 12.750933
| 9.792025
| 5.959224
| 8.20244
| 4.156832
| 7.065693
| 2.929055
| 6.194569
| 1.96245
| 5.219301
| -1.35
| 76,997.48633
| 13.624737
| 5.961066
| 2.59392
| 130.19862
| 0
| 11.766261
| 0
| 0
| 0
| 0
| 4.5671
| 4.983979
| 5.261892
| 23.52377
| 29.800041
| 11.629819
| 28.419112
| 10.564489
| 0
| 40.821749
| 5.261892
| 9.551078
| 0
| 5.249938
| 5.752854
| 57.809729
| 0
| 6.069221
| 0
| 0
| 0
| 35.12471
| 15.303932
| 0
| 11.331113
| 10.81339
| 47.223644
| 5.022633
| 5.697039
| 0
| 41.61
| 0
| 5.261892
| 0
| 5.249938
| 5.697039
| 20.576107
| 0
| 46.811877
| 24.265468
| 11.0532
| 11.60094
| 2.777816
| 9.639794
| 3.991789
| 10.433192
| 1.760779
| 0.920248
| 10.144315
| 5.109844
| 0
| 0
| 0.142857
| 20
| 0
| 3
| 0
| 1
| 1
| 1
| 1
| 2
| 5
| 0
| 6
| 2
| 0
| 1
| 1
| 3
| 4.40748
| 85.298
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(SC(=C(C#N)N2C=CN=C2)S1)C3=CC=CC=C3Cl
|
3,880
| 10.842924
| 10.842924
| 0.038508
| -0.135558
| 0.432666
| 440.756
| 388.34
| 440.401816
| 182
| 0
| 0.059398
| -0.392562
| 0.392562
| 0.059398
| 0.9375
| 1.625
| 2.28125
| 16.268363
| 9.41499
| 2.66451
| -2.631265
| 2.755328
| -2.556627
| 5.393045
| -0.100274
| 2.931574
| 1.694536
| 812.314861
| 23.742276
| 22.827682
| 22.827682
| 14.738489
| 13.783238
| 13.783238
| 14.183228
| 14.183228
| 12.603489
| 12.603489
| 9.760362
| 9.760362
| -0.56
| 8,335,974.725838
| 24.560972
| 7.725024
| 3.114417
| 199.079218
| 5.106527
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 71.261494
| 116.966455
| 0
| 6.103966
| 5.106527
| 0
| 0
| 0
| 38.910764
| 132.625817
| 0
| 22.795334
| 0
| 0
| 0
| 0
| 0
| 0
| 11.210494
| 0
| 38.910764
| 126.521851
| 22.795334
| 0
| 0
| 0
| 20.23
| 0
| 5.106527
| 0
| 11.518957
| 27.577868
| 12.338728
| 63.360499
| 0
| 11.146209
| 68.389655
| 0
| 0
| 0
| 0
| 10.842924
| 6.695602
| 1.392592
| 0
| 15.000467
| 22.318416
| 0
| 0.870968
| 32
| 1
| 1
| 4
| 0
| 4
| 0
| 0
| 0
| 1
| 1
| 1
| 4
| 2
| 0
| 2
| 4
| 8.8692
| 137.4968
| 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
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(CCC=C(C)C)C1(CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)C
|
3,881
| 12.520911
| 12.520911
| 0.022692
| -4.423643
| 0.747286
| 369.368
| 355.256
| 369.075882
| 132
| 0
| 0.422067
| -0.483724
| 0.483724
| 0.422067
| 1.24
| 2
| 2.72
| 32.197279
| 10.192378
| 2.285414
| -2.126462
| 2.24347
| -2.194992
| 7.836006
| -0.153092
| 2.988022
| 1.786346
| 891.374094
| 18.026733
| 13.131381
| 13.947877
| 11.832318
| 7.304697
| 8.623629
| 5.333599
| 6.700017
| 3.501201
| 4.661482
| 2.250195
| 3.350262
| -2.42
| 462,333.628104
| 17.404561
| 6.830536
| 4.162907
| 143.262792
| 9.720841
| 5.749512
| 11.763318
| 0
| 0
| 6.176299
| 9.192877
| 4.983979
| 13.171245
| 0
| 12.132734
| 25.122838
| 11.760295
| 33.279752
| 22.117007
| 21.83297
| 0
| 14.951936
| 0
| 24.009326
| 6.606882
| 47.786058
| 0
| 5.749512
| 4.736863
| 13.171245
| 5.749512
| 0
| 31.944015
| 16.552423
| 6.923737
| 11.257379
| 41.685115
| 0
| 11.033401
| 0
| 67.87
| 23.58275
| 17.380144
| 0
| 11.502365
| 21.930517
| 5.516701
| 12.263211
| 12.990104
| 18.199101
| 14.951936
| 4.736863
| 54.22485
| 0
| 11.348481
| 0.295382
| 2.282648
| 0.095776
| 8.622884
| -3.086463
| 0.202215
| -1.513552
| 0.25
| 25
| 1
| 5
| 0
| 0
| 0
| 1
| 2
| 3
| 4
| 1
| 9
| 5
| 0
| 0
| 0
| 3
| 3.51522
| 86.7301
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 3
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCC(F)(F)F
|
3,882
| 11.914317
| 11.914317
| 0.076204
| -0.607685
| 0.640133
| 242.274
| 228.162
| 242.094294
| 92
| 0
| 0.233576
| -0.506854
| 0.506854
| 0.233576
| 1.111111
| 1.722222
| 2.333333
| 16.26033
| 9.867046
| 2.310736
| -2.162861
| 2.289773
| -2.233276
| 6.517593
| -0.11156
| 2.356082
| 2.551815
| 587.511207
| 13.284093
| 10.357568
| 10.357568
| 8.519745
| 5.759682
| 5.759682
| 4.516591
| 4.516591
| 2.907409
| 2.907409
| 1.912627
| 1.912627
| -2.16
| 11,349.246476
| 12.300954
| 4.606838
| 1.992533
| 105.448123
| 5.106527
| 5.759165
| 0
| 11.56649
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 35.914593
| 20.268296
| 16.700008
| 0
| 14.695602
| 17.325655
| 0
| 0
| 0
| 20.268296
| 0
| 52.6146
| 0
| 0
| 0
| 0
| 0
| 0
| 16.673017
| 4.794537
| 0
| 36.189736
| 41.487697
| 0
| 5.759165
| 0
| 54.37
| 11.56649
| 14.695602
| 0
| 23.316543
| 5.563451
| 5.573105
| 0
| 24.265468
| 19.923495
| 0
| 0
| 0
| 0
| 23.815985
| 10.099515
| 1.939365
| -1.225041
| 6.621072
| 2.10887
| 3.806901
| 0
| 0.2
| 18
| 1
| 3
| 1
| 0
| 1
| 1
| 0
| 1
| 3
| 1
| 3
| 2
| 0
| 0
| 0
| 2
| 3.0774
| 69.3763
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=CCC1=C(C2=CC=CC=C2C(=O)C1=O)O)C
|
3,883
| 12.045891
| 12.045891
| 0.285107
| -0.409578
| 0.656892
| 242.274
| 228.162
| 242.094294
| 92
| 0
| 0.233563
| -0.486765
| 0.486765
| 0.233563
| 1.055556
| 1.722222
| 2.444444
| 16.505946
| 9.822858
| 2.389135
| -2.356301
| 2.403789
| -2.341503
| 6.518138
| -0.112177
| 2.348139
| 2.227572
| 593.511207
| 12.913849
| 10.44836
| 10.44836
| 8.4948
| 6.100954
| 6.100954
| 5.373264
| 5.373264
| 3.526138
| 3.526138
| 2.501146
| 2.501146
| -1.9
| 13,978.472974
| 11.205278
| 3.545106
| 1.50478
| 105.451206
| 4.736863
| 11.360216
| 0
| 11.56649
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 24.265468
| 26.689118
| 16.700008
| 0
| 14.325937
| 17.325655
| 0
| 0
| 0
| 32.290168
| 0
| 40.965476
| 0
| 0
| 0
| 0
| 0
| 0
| 17.167541
| 9.5314
| 0
| 42.610558
| 29.838573
| 0
| 5.759165
| 0
| 43.37
| 11.56649
| 9.589074
| 0
| 5.601051
| 23.316543
| 11.984273
| 0
| 12.132734
| 25.980209
| 0
| 4.736863
| 5.929491
| 0
| 24.039395
| 0
| 1.466606
| -0.209902
| 7.154514
| 1.369307
| 4.000589
| 0
| 0.333333
| 18
| 0
| 3
| 1
| 1
| 2
| 1
| 0
| 1
| 3
| 0
| 3
| 0
| 0
| 0
| 0
| 3
| 2.7521
| 67.0975
| 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
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1(CCC2=C(O1)C3=CC=CC=C3C(=O)C2=O)C
|
3,884
| 14.024077
| 14.024077
| 0.043167
| -1.4762
| 0.413737
| 584.71
| 540.358
| 584.309766
| 230
| 0
| 0.340362
| -0.453731
| 0.453731
| 0.340362
| 1.071429
| 1.833333
| 2.5
| 16.559506
| 9.435441
| 2.886317
| -2.702835
| 2.789178
| -2.827776
| 6.004252
| -0.33749
| 3.39075
| 1.379365
| 1,292.720121
| 29.819262
| 25.169081
| 25.169081
| 20.066065
| 15.440224
| 15.440224
| 13.683122
| 13.683122
| 12.636322
| 12.636322
| 11.604974
| 11.604974
| -2.08
| 3,169,127,825.249131
| 28.676916
| 9.458689
| 3.208718
| 246.5603
| 34.477295
| 16.803152
| 0
| 5.90718
| 0
| 5.969305
| 9.694447
| 4.794537
| 0
| 0
| 19.056471
| 44.360777
| 76.347163
| 29.562737
| 38.749581
| 17.563871
| 0
| 4.89991
| 29.086615
| 87.108475
| 39.735694
| 29.82892
| 0
| 0
| 5.316789
| 5.687386
| 0
| 0
| 102.565247
| 23.741989
| 29.086615
| 56.309571
| 24.265468
| 0
| 0
| 0
| 126.79
| 34.291415
| 19.802129
| 0
| 47.828578
| 56.444459
| 0
| 6.923737
| 45.594861
| 0
| 17.140436
| 18.947452
| 25.053082
| 0
| 28.315164
| 28.439017
| -3.571468
| -1.53909
| 6.890784
| 1.905511
| 4.786021
| 5.054312
| 0.75
| 42
| 3
| 10
| 5
| 1
| 6
| 1
| 0
| 1
| 9
| 3
| 10
| 7
| 5
| 1
| 6
| 7
| 2.2216
| 151.6958
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 1
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 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
|
CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5(C6OC)O)OC)O)OC)OC(=O)C7=CC=CC=C7NC(=O)C
|
3,885
| 13.880888
| 13.880888
| 0.025651
| -1.433606
| 0.305859
| 589.79
| 536.366
| 589.374592
| 238
| 0
| 0.143443
| -0.544658
| 0.544658
| 0.143443
| 1.142857
| 1.809524
| 2.357143
| 16.572675
| 9.757959
| 2.547941
| -2.468467
| 2.481386
| -2.550773
| 5.911409
| -0.254755
| 3.305775
| 1.693728
| 1,103.257999
| 31.568185
| 26.813239
| 26.813239
| 19.655756
| 15.959215
| 15.959215
| 13.209946
| 13.209946
| 10.646199
| 10.646199
| 7.43583
| 7.43583
| -2
| 905,560,423.546184
| 34.489796
| 13.749023
| 6.717717
| 251.36519
| 34.694373
| 11.532757
| 0
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 53.675157
| 88.176762
| 17.399264
| 41.587272
| 39.48891
| 11.75255
| 0
| 0
| 23.671624
| 142.374438
| 0
| 28.823089
| 0
| 5.749512
| 5.106527
| 0
| 5.749512
| 0
| 62.6901
| 20.689085
| 30.595361
| 114.896803
| 12.132734
| 0
| 0
| 0
| 136.35
| 29.193279
| 30.015184
| 0
| 53.161826
| 49.651833
| 12.841643
| 0
| 25.980209
| 27.694949
| 13.847474
| 9.473726
| 13.234929
| 0
| 25.543074
| 44.051513
| -0.658773
| -2.917689
| 3.330992
| 3.213622
| 15.368999
| 0
| 0.764706
| 42
| 3
| 8
| 0
| 2
| 2
| 1
| 0
| 1
| 8
| 3
| 8
| 13
| 0
| 2
| 2
| 3
| 4.50752
| 159.1039
| 0
| 2
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 1
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC(C1C(CC(O1)(CC)C2CCC(C(O2)C)(CC)O)C)C(=O)C(C)C(C(C)CCC3=C(C(=C(C=C3)C)O)C(=O)[O-])O
|
3,886
| 13.889152
| 13.889152
| 0.015651
| -1.183606
| 0.225124
| 590.798
| 536.366
| 590.381869
| 238
| 0
| 0.339266
| -0.506761
| 0.506761
| 0.339266
| 1.119048
| 1.785714
| 2.333333
| 16.572675
| 9.757959
| 2.548031
| -2.468467
| 2.481439
| -2.550773
| 5.926931
| -0.229228
| 3.305775
| 1.693728
| 1,103.257999
| 31.568185
| 26.852204
| 26.852204
| 19.655756
| 15.978698
| 15.978698
| 13.227641
| 13.227641
| 10.65594
| 10.65594
| 7.4467
| 7.4467
| -2
| 905,560,423.546184
| 34.489796
| 13.749023
| 6.717717
| 251.36519
| 29.899835
| 17.096208
| 0
| 0
| 0
| 5.969305
| 4.794537
| 4.794537
| 0
| 0
| 53.675157
| 88.176762
| 11.835812
| 35.617967
| 39.48891
| 11.75255
| 0
| 0
| 23.671624
| 142.374438
| 0
| 28.823089
| 0
| 5.749512
| 0
| 0
| 5.749512
| 0
| 67.796627
| 20.689085
| 30.595361
| 114.896803
| 12.132734
| 0
| 0
| 0
| 133.52
| 29.193279
| 30.015184
| 0
| 53.161826
| 49.651833
| 12.841643
| 0
| 25.980209
| 27.694949
| 13.847474
| 9.473726
| 13.244753
| 0
| 25.662449
| 42.064507
| -0.436974
| -2.548253
| 3.398769
| 3.338501
| 15.442913
| 0
| 0.764706
| 42
| 4
| 8
| 0
| 2
| 2
| 1
| 0
| 1
| 7
| 4
| 8
| 13
| 0
| 2
| 2
| 3
| 5.84222
| 161.7327
| 0
| 2
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC(C1C(CC(O1)(CC)C2CCC(C(O2)C)(CC)O)C)C(=O)C(C)C(C(C)CCC3=C(C(=C(C=C3)C)O)C(=O)O)O
|
3,887
| 13.190522
| 13.190522
| 0.042537
| -2.144257
| 0.133795
| 520.48
| 500.32
| 520.101247
| 190
| 0
| 0.352266
| -0.507967
| 0.507967
| 0.352266
| 1.305556
| 2
| 2.555556
| 32.166556
| 9.917589
| 2.675526
| -2.55138
| 2.412426
| -2.824674
| 7.988705
| -0.257839
| 3.253857
| 1.582398
| 1,262.624146
| 26.197942
| 18.813762
| 19.630259
| 17.101097
| 10.24988
| 11.235479
| 7.761381
| 8.70388
| 5.635797
| 6.732668
| 3.877561
| 4.718542
| -4.02
| 88,447,430.274333
| 25.084282
| 9.556061
| 4.140587
| 206.203602
| 30.110097
| 11.446551
| 12.145807
| 11.063616
| 11.632165
| 11.938611
| 19.283521
| 9.47634
| 0
| 5.098682
| 23.894619
| 33.69606
| 19.910323
| 6.606882
| 43.971457
| 35.514855
| 0
| 30.423953
| 7.047672
| 23.027229
| 19.469533
| 41.099064
| 0
| 5.749512
| 5.316789
| 0
| 5.749512
| 11.761885
| 95.602137
| 35.699547
| 0
| 11.481358
| 40.692049
| 0
| 0
| 0
| 206.3
| 41.623763
| 34.497731
| 0
| 34.942843
| 5.156436
| 23.771592
| 28.947271
| 7.047672
| 0
| 20.842241
| 9.473726
| 12.373365
| 1.135619
| 50.950435
| 42.617118
| -2.173242
| -6.727209
| 4.929994
| -1.356891
| -0.212637
| 2.713449
| 0.35
| 36
| 4
| 15
| 0
| 2
| 2
| 1
| 1
| 2
| 12
| 4
| 16
| 9
| 0
| 1
| 1
| 4
| -1.1277
| 117.1361
| 2
| 0
| 0
| 0
| 0
| 4
| 0
| 1
| 2
| 2
| 4
| 2
| 0
| 0
| 0
| 5
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
|
CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)(NC(=O)C(C4=CC=C(C=C4)O)C(=O)O)OC)OC2)C(=O)O
|
3,888
| 11.543842
| 11.543842
| 0.006523
| -0.513401
| 0.247186
| 432.601
| 392.281
| 432.287574
| 174
| 0
| 0.305545
| -0.462953
| 0.462953
| 0.305545
| 1.096774
| 1.806452
| 2.516129
| 16.54165
| 9.853427
| 2.400895
| -2.233696
| 2.381619
| -2.23241
| 5.689396
| -0.146966
| 2.995757
| 1.702232
| 657.020986
| 22.639617
| 19.027652
| 19.027652
| 14.863081
| 11.790358
| 11.790358
| 9.091504
| 9.091504
| 6.157417
| 6.157417
| 4.470438
| 4.470438
| -1.69
| 6,370,044.839709
| 25.569585
| 13.663979
| 9.545385
| 186.69258
| 20.056445
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 42.483876
| 82.613311
| 6.420822
| 24.415866
| 24.850982
| 5.969305
| 0
| 0
| 11.835812
| 96.050735
| 0
| 48.047327
| 0
| 0
| 0
| 0
| 0
| 0
| 45.704753
| 15.952222
| 11.835812
| 70.777499
| 42.483876
| 0
| 0
| 0
| 86.99
| 18.311899
| 20.114119
| 0
| 23.909084
| 38.52493
| 19.262465
| 5.563451
| 0
| 38.122596
| 18.208754
| 4.736863
| 5.122224
| 0
| 11.543842
| 31.181981
| 1.220699
| -0.144307
| 10.140683
| 8.578049
| 3.690163
| 0
| 0.653846
| 31
| 3
| 5
| 1
| 0
| 1
| 1
| 0
| 1
| 5
| 3
| 5
| 13
| 1
| 0
| 1
| 2
| 4.1864
| 122.4504
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CC(C)OC(=O)CCCC=CCC1C(CC(C1CCC(CCC2=CC=CC=C2)O)O)O
|
3,889
| 12.398583
| 12.398583
| 0.15856
| -1.528736
| 0.625625
| 421.559
| 390.311
| 421.192294
| 160
| 0
| 0.330465
| -0.458896
| 0.458896
| 0.330465
| 1.241379
| 2.068966
| 2.827586
| 32.166601
| 9.901166
| 2.491034
| -2.432772
| 2.364936
| -2.581678
| 8.135009
| -0.283234
| 3.087494
| 1.78066
| 703.316193
| 20.85516
| 17.134355
| 17.950852
| 13.837156
| 10.384536
| 11.370135
| 8.275832
| 9.268631
| 5.617578
| 6.497618
| 3.962416
| 4.849811
| -1.57
| 2,966,476.151805
| 22.122775
| 9.957722
| 6.45599
| 176.334073
| 19.897042
| 6.103966
| 5.787111
| 0
| 5.239212
| 5.969305
| 4.794537
| 4.794537
| 0
| 0
| 48.562807
| 38.52493
| 24.670517
| 12.145807
| 24.169328
| 22.970402
| 0
| 5.316789
| 5.917906
| 76.409289
| 5.752854
| 35.953205
| 0
| 0
| 5.316789
| 4.794537
| 0
| 11.761885
| 46.104783
| 14.268263
| 5.917906
| 52.372404
| 35.953205
| 0
| 0
| 0
| 84.86
| 17.932918
| 14.695602
| 0
| 23.733305
| 18.091581
| 43.018276
| 6.07602
| 0
| 12.999757
| 30.468586
| 9.473726
| 11.763385
| 1.136215
| 24.031953
| 13.820023
| 0.960573
| -1.10472
| -0.505247
| 13.23982
| 4.074666
| 0
| 0.636364
| 29
| 2
| 6
| 0
| 3
| 3
| 0
| 0
| 0
| 6
| 2
| 7
| 1
| 0
| 2
| 2
| 3
| 3.8596
| 113.3835
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1CCC2CC(CC(O2)(C3CSC(=O)N3)O)OC(=O)C=C(CCC=CC=C1)C
|
3,890
| 12.286855
| 12.286855
| 0.160044
| -1.511976
| 0.523415
| 395.521
| 366.289
| 395.176644
| 150
| 0
| 0.330465
| -0.458896
| 0.458896
| 0.330465
| 1.296296
| 2.111111
| 2.851852
| 32.166601
| 9.90006
| 2.491043
| -2.43289
| 2.365321
| -2.581689
| 8.135007
| -0.283236
| 3.028938
| 1.783632
| 633.86161
| 19.440947
| 15.979654
| 16.796151
| 12.837156
| 9.717869
| 10.703468
| 7.890931
| 8.883731
| 5.395356
| 6.275396
| 3.862328
| 4.749723
| -1.31
| 1,112,886.267972
| 20.42492
| 8.796077
| 5.589017
| 164.293792
| 19.897042
| 6.103966
| 5.787111
| 0
| 5.239212
| 5.969305
| 4.794537
| 4.794537
| 0
| 0
| 36.410767
| 38.52493
| 24.670517
| 12.145807
| 24.169328
| 22.970402
| 0
| 5.316789
| 5.917906
| 76.409289
| 5.752854
| 23.801165
| 0
| 0
| 5.316789
| 4.794537
| 0
| 11.761885
| 46.104783
| 14.268263
| 5.917906
| 52.372404
| 23.801165
| 0
| 0
| 0
| 84.86
| 17.932918
| 14.695602
| 0
| 23.733305
| 18.091581
| 43.018276
| 0
| 6.07602
| 6.923737
| 24.392566
| 9.473726
| 11.690723
| 1.138359
| 23.865128
| 13.743648
| 0.979343
| -1.026552
| -0.493071
| 9.417677
| 4.101413
| 0
| 0.7
| 27
| 2
| 6
| 0
| 3
| 3
| 0
| 0
| 0
| 6
| 2
| 7
| 1
| 0
| 2
| 2
| 3
| 3.3034
| 104.2435
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1CCC2CC(CC(O2)(C3CSC(=O)N3)O)OC(=O)C=C(CCC=C1)C
|
3,891
| 10.206402
| 10.206402
| 0.34309
| -0.659309
| 0.541253
| 200.322
| 176.13
| 200.17763
| 84
| 0
| 0.30284
| -0.48123
| 0.48123
| 0.30284
| 0.857143
| 1.285714
| 1.714286
| 16.365125
| 10.067224
| 1.956964
| -1.998444
| 2.09657
| -1.929209
| 5.660148
| -0.136652
| 2.148333
| 2.884065
| 132.283419
| 10.648418
| 9.42653
| 9.42653
| 6.770056
| 5.988391
| 5.988391
| 3.972166
| 3.972166
| 2.494196
| 2.494196
| 1.586886
| 1.586886
| -0.53
| 1,119.281689
| 13.47
| 10.550192
| 11.47
| 87.70937
| 5.106527
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 58.29031
| 6.420822
| 6.420822
| 0
| 9.901065
| 5.969305
| 0
| 0
| 0
| 71.131953
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 11.075833
| 4.794537
| 0
| 71.131953
| 0
| 0
| 0
| 0
| 37.3
| 5.969305
| 4.794537
| 0
| 0
| 6.420822
| 12.841643
| 44.945751
| 0
| 0
| 6.923737
| 5.106527
| 0
| 0
| 10.206402
| 8.413286
| 0
| -0.659309
| 0
| 11.478212
| 2.228076
| 0
| 0.916667
| 14
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 10
| 0
| 0
| 0
| 0
| 3.9919
| 59.4798
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 0
|
CCCCCCCCCCCC(=O)O
|
3,892
| 11.374524
| 11.374524
| 0.021075
| -1.275869
| 0.414849
| 381.384
| 362.232
| 381.121237
| 144
| 0
| 0.339048
| -0.50795
| 0.50795
| 0.339048
| 0.75
| 1.392857
| 2.107143
| 16.367907
| 10.08504
| 2.170515
| -2.261999
| 2.307614
| -2.22291
| 5.916308
| 0.069346
| 2.657034
| 2.035765
| 1,017.527688
| 20.258784
| 14.779246
| 14.779246
| 13.346244
| 8.438745
| 8.438745
| 6.304395
| 6.304395
| 4.352798
| 4.352798
| 2.88484
| 2.88484
| -3.87
| 1,713,180.912682
| 18.907311
| 7.791209
| 4.093425
| 160.532942
| 30.432547
| 28.561499
| 0
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 18.199101
| 42.464569
| 29.903802
| 0
| 30.327174
| 11.656692
| 0
| 0
| 0
| 13.089513
| 4.89991
| 77.354025
| 0
| 22.998047
| 4.89991
| 5.687386
| 22.998047
| 0
| 31.501942
| 13.089513
| 0
| 21.484892
| 60.663671
| 0
| 0
| 0
| 121.46
| 5.969305
| 30.327174
| 0
| 41.651012
| 16.814289
| 0
| 30.331835
| 35.231745
| 0
| 0
| 0
| 0
| 0
| 13.09221
| 49.015898
| 1.202383
| -1.615325
| 14.981416
| 0
| 0.323418
| 0
| 0.095238
| 28
| 5
| 7
| 0
| 0
| 0
| 3
| 0
| 3
| 6
| 5
| 7
| 6
| 0
| 0
| 0
| 3
| 3.414
| 102.8315
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 4
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 4
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C(C(=C1)CN(CC2=C(C=CC(=C2)O)O)C3=CC(=C(C=C3)O)C(=O)O)O
|
3,893
| 11.362927
| 11.362927
| 0.122241
| -1.236651
| 0.531224
| 365.385
| 346.233
| 365.126323
| 138
| 0
| 0.339048
| -0.507604
| 0.507604
| 0.339048
| 0.740741
| 1.259259
| 1.740741
| 16.367843
| 10.088058
| 2.165446
| -2.261151
| 2.295535
| -2.222659
| 5.916263
| 0.069348
| 2.645905
| 2.015775
| 922.790721
| 19.388541
| 14.409383
| 14.409383
| 12.952397
| 8.304455
| 8.304455
| 6.120092
| 6.120092
| 4.281336
| 4.281336
| 2.830812
| 2.830812
| -3.67
| 1,203,066.384699
| 18.131002
| 7.697322
| 4.119936
| 155.738709
| 25.326019
| 22.811987
| 0
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 36.398202
| 30.331835
| 29.903802
| 0
| 25.220647
| 11.656692
| 0
| 0
| 0
| 13.089513
| 4.89991
| 83.420392
| 0
| 17.248535
| 4.89991
| 5.687386
| 17.248535
| 0
| 26.395415
| 13.089513
| 0
| 21.484892
| 66.730038
| 0
| 0
| 0
| 101.23
| 5.969305
| 25.220647
| 0
| 35.9015
| 16.814289
| 0
| 12.132734
| 54.597304
| 4.89991
| 0
| 0
| 0
| 0
| 13.17839
| 39.264081
| 1.624551
| -1.315025
| 18.016174
| 0
| 0.565163
| 0
| 0.095238
| 27
| 4
| 6
| 0
| 0
| 0
| 3
| 0
| 3
| 5
| 4
| 6
| 6
| 0
| 0
| 0
| 3
| 3.7084
| 101.1667
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 3
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 2
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C(C(=C1)CN(CC2=CC=CC=C2O)C3=CC(=C(C=C3)O)C(=O)O)O
|
3,894
| 10.886163
| 10.886163
| 0.020867
| -1.230229
| 0.546578
| 275.26
| 262.156
| 275.079373
| 104
| 0
| 0.339048
| -0.50795
| 0.50795
| 0.339048
| 1
| 1.7
| 2.4
| 16.367823
| 10.130258
| 2.100865
| -2.096008
| 2.248249
| -2.022851
| 5.915051
| 0.069352
| 2.406884
| 2.16726
| 654.007677
| 14.698306
| 10.368311
| 10.368311
| 9.469234
| 5.781726
| 5.781726
| 4.203649
| 4.203649
| 2.773004
| 2.773004
| 1.728098
| 1.728098
| -2.89
| 28,603.407631
| 13.539549
| 5.395239
| 2.917681
| 114.106701
| 25.742898
| 22.811987
| 0
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 0
| 36.398202
| 17.795594
| 0
| 25.220647
| 11.656692
| 0
| 0
| 0
| 6.544756
| 5.316789
| 47.525105
| 0
| 17.248535
| 5.316789
| 5.687386
| 17.248535
| 0
| 26.395415
| 6.544756
| 0
| 15.92144
| 36.398202
| 0
| 0
| 0
| 110.02
| 5.969305
| 20.114119
| 0
| 29.356743
| 11.250838
| 0
| 36.398202
| 0
| 0
| 5.316789
| 5.106527
| 0
| 0
| 10.886163
| 40.143423
| 0.729652
| -1.501229
| 8.210178
| 0
| 0.19848
| 0
| 0.071429
| 20
| 5
| 6
| 0
| 0
| 0
| 2
| 0
| 2
| 5
| 5
| 6
| 4
| 0
| 0
| 0
| 2
| 2.1137
| 72.1644
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 3
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=C(C=C1NCC2=C(C=CC(=C2)O)O)C(=O)O)O
|
3,895
| 15.206924
| 15.206924
| 0.032428
| -1.880124
| 0.163672
| 562.747
| 516.379
| 562.329439
| 222
| 0
| 0.303513
| -0.510341
| 0.510341
| 0.303513
| 0.97561
| 1.560976
| 2.073171
| 16.365514
| 9.36856
| 2.746016
| -2.621676
| 2.689312
| -2.688875
| 6.31914
| -0.17614
| 2.86
| 2.544353
| 1,303.128005
| 30.913485
| 25.836457
| 25.836457
| 19.033177
| 14.636173
| 14.636173
| 13.479765
| 13.479765
| 9.345194
| 9.345194
| 7.189389
| 7.189389
| -3.28
| 358,585,202.420954
| 32.237292
| 11.910047
| 5.498998
| 244.168809
| 10.213055
| 16.74726
| 17.349735
| 0
| 0
| 5.969305
| 19.178149
| 0
| 0
| 0
| 81.325033
| 69.771668
| 12.338728
| 11.835812
| 29.391204
| 23.31904
| 0
| 0
| 28.080784
| 93.411912
| 0
| 70.525806
| 0
| 0
| 0
| 0
| 0
| 0
| 33.532095
| 19.178149
| 28.080784
| 98.975363
| 64.962354
| 0
| 0
| 0
| 108.74
| 57.661904
| 24.596666
| 4.794537
| 36.671381
| 11.984273
| 11.146209
| 0
| 30.331835
| 61.465918
| 6.07602
| 0
| 0
| 0
| 56.443113
| 22.109102
| -2.181466
| -4.659238
| 8.844684
| 4.444932
| 15.248874
| 0
| 0.542857
| 41
| 2
| 6
| 2
| 0
| 2
| 1
| 0
| 1
| 5
| 2
| 6
| 11
| 1
| 0
| 1
| 3
| 7.5555
| 160.4166
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 4
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)CC(=O)C1=C(C2(CC(C(C(C1=O)(C2=O)C(CC(=O)O)C3=CC=CC=C3)(C)C)CC=C(C)C)CC=C(C)C)O
|
3,896
| 12.303927
| 12.303927
| 0.124537
| -4.450781
| 0.502786
| 270.21
| 261.138
| 270.061612
| 100
| 0
| 0.415912
| -0.493547
| 0.493547
| 0.415912
| 1.315789
| 1.842105
| 2.210526
| 19.413175
| 10.158961
| 2.294747
| -2.08957
| 2.294951
| -2.080679
| 5.974915
| -0.137146
| 2.282458
| 2.966682
| 553.822607
| 14.629392
| 9.74597
| 9.74597
| 8.752237
| 5.039652
| 5.039652
| 3.591706
| 3.591706
| 2.175635
| 2.175635
| 1.240175
| 1.240175
| -2.49
| 10,134.114397
| 14.570569
| 5.435757
| 3.7406
| 106.326257
| 10.423316
| 6.069221
| 11.356349
| 5.8831
| 0
| 6.176299
| 4.794537
| 0
| 18.433137
| 0
| 0
| 24.265468
| 12.611123
| 5.563451
| 23.07231
| 11.470631
| 5.261892
| 0
| 0
| 13.100036
| 5.316789
| 41.285124
| 0
| 6.069221
| 5.316789
| 18.858631
| 0
| 0
| 10.889772
| 10.970836
| 11.331113
| 12.487189
| 35.721672
| 0
| 0
| 0
| 73.12
| 28.979199
| 23.07231
| 0
| 5.687386
| 0
| 31.189205
| 6.069221
| 0
| 0
| 5.316789
| 5.261892
| 36.911781
| 0
| 10.963095
| 20.360503
| -1.214822
| -1.35262
| 5.279665
| -4.450781
| 1.086512
| 0
| 0.166667
| 19
| 2
| 4
| 0
| 0
| 0
| 1
| 0
| 1
| 4
| 2
| 7
| 3
| 0
| 0
| 0
| 1
| 2.99948
| 61.0155
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 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)C(=C(NC1=CC=C(C=C1)C(F)(F)F)O)C#N
|
3,897
| 12.3503
| 12.3503
| 0.236017
| -4.395233
| 0.910823
| 270.21
| 261.138
| 270.061612
| 100
| 0
| 0.415912
| -0.360868
| 0.415912
| 0.360868
| 1.263158
| 1.894737
| 2.368421
| 19.413175
| 10.161581
| 2.295399
| -2.078296
| 2.293975
| -2.122372
| 6.04162
| -0.137119
| 2.747946
| 2.124666
| 587.767118
| 14.043606
| 9.784355
| 9.784355
| 8.876029
| 5.27601
| 5.27601
| 3.824891
| 3.824891
| 2.465455
| 2.465455
| 1.457669
| 1.457669
| -2.31
| 19,345.541864
| 13.129451
| 4.753017
| 2.928096
| 105.756648
| 9.839884
| 11.323699
| 0
| 0
| 5.90718
| 6.176299
| 4.794537
| 0
| 13.171245
| 0
| 5.156663
| 31.189205
| 5.687386
| 11.760295
| 22.488877
| 11.594566
| 0
| 5.156663
| 0
| 13.100036
| 5.316789
| 47.349462
| 0
| 0
| 5.316789
| 18.858631
| 0
| 0
| 11.063843
| 6.176299
| 6.923737
| 21.681688
| 34.985407
| 0
| 0
| 0
| 55.13
| 17.64693
| 17.965782
| 0
| 11.250838
| 5.760247
| 12.132734
| 18.329578
| 6.923737
| 0
| 10.473452
| 4.523095
| 41.778444
| 0
| 11.744521
| 5.903752
| -0.273004
| -0.150074
| 4.165986
| -3.150441
| 1.564151
| 0
| 0.166667
| 19
| 1
| 4
| 0
| 0
| 0
| 1
| 1
| 2
| 3
| 1
| 7
| 2
| 0
| 0
| 0
| 2
| 3.25412
| 60.6372
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 1
| 0
| 1
| 1
| 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
|
CC1=C(C=NO1)C(=O)NC2=CC=C(C=C2)C(F)(F)F
|
3,898
| 12.846582
| 12.846582
| 0.109566
| -0.911036
| 0.471778
| 461.496
| 438.312
| 461.125671
| 170
| 0
| 0.518636
| -0.455777
| 0.518636
| 0.455777
| 1.25
| 1.9375
| 2.5625
| 32.166907
| 9.952987
| 2.641883
| -2.437161
| 2.507282
| -2.707413
| 8.013161
| -0.165127
| 3.217704
| 1.420233
| 1,110.0966
| 23.206378
| 17.693809
| 18.510306
| 15.097061
| 9.968578
| 10.848231
| 8.175719
| 9.946605
| 5.584351
| 7.155882
| 3.903151
| 5.523956
| -3.05
| 12,668,704.890283
| 22.154934
| 8.136326
| 3.817376
| 186.987617
| 29.521531
| 23.499395
| 18.127377
| 11.814359
| 0
| 11.791688
| 9.589074
| 9.589074
| 0
| 11.761885
| 30.331835
| 26.334663
| 4.747022
| 0
| 27.954776
| 29.54555
| 0
| 10.216698
| 5.733667
| 55.624511
| 0
| 58.032701
| 0
| 0
| 16.872838
| 0
| 0
| 11.761885
| 44.888151
| 25.727356
| 6.923737
| 36.973262
| 43.960674
| 0
| 0
| 0
| 145.08
| 45.945285
| 19.178149
| 0
| 24.034557
| 5.563451
| 0
| 23.585532
| 24.265468
| 19.913841
| 5.316789
| 19.304832
| 14.233813
| 1.4011
| 50.840005
| 2.290161
| 6.664025
| -2.029334
| 6.296365
| 0
| 4.887199
| 0
| 0.428571
| 32
| 3
| 10
| 0
| 2
| 2
| 1
| 1
| 2
| 9
| 2
| 11
| 6
| 0
| 2
| 2
| 4
| 0.83152
| 113.1701
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=C(OC(=O)O1)COC(=O)C2C(SC3N2C(=O)C3NC(=O)C(C4=CC=CC=C4)N)(C)C
|
3,899
| 12.932415
| 12.932415
| 0.040305
| -1.025921
| 0.115145
| 566.779
| 516.379
| 566.360739
| 226
| 0
| 0.330545
| -0.478082
| 0.478082
| 0.330545
| 1
| 1.658537
| 2.292683
| 16.543745
| 9.835489
| 2.282353
| -2.244256
| 2.223698
| -2.332913
| 5.84829
| -0.143112
| 2.902993
| 2.699778
| 1,099.69712
| 31.112155
| 26.041046
| 26.041046
| 19.242198
| 14.667827
| 14.667827
| 11.412285
| 11.412285
| 7.331143
| 7.331143
| 4.777426
| 4.777426
| -3.25
| 302,744,834.44253
| 35.77649
| 18.236326
| 13.779556
| 246.50081
| 14.949918
| 11.887211
| 0
| 0
| 0
| 11.938611
| 4.794537
| 9.589074
| 0
| 0
| 106.869898
| 51.021771
| 29.905758
| 6.103966
| 29.333529
| 17.721856
| 0
| 0
| 29.58953
| 86.860295
| 0
| 83.555535
| 0
| 0
| 0
| 0
| 0
| 0
| 40.142843
| 19.120475
| 29.58953
| 74.652362
| 83.555535
| 0
| 0
| 0
| 100.9
| 17.991178
| 19.490139
| 0
| 35.610235
| 12.338728
| 30.063872
| 17.725145
| 6.923737
| 58.922766
| 38.151555
| 9.84339
| 5.398896
| 0
| 35.117729
| 19.326977
| 3.26676
| -1.991404
| 0
| 21.512974
| 15.701402
| 0
| 0.514286
| 41
| 2
| 6
| 0
| 1
| 1
| 0
| 0
| 0
| 5
| 2
| 6
| 16
| 0
| 0
| 0
| 1
| 7.3409
| 166.0316
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 10
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC(=CC(C)CC=CC(=CC(=CC(C)C(=O)C(C)C(C(C)CC=CC(=O)O)O)C)C)C=CC1C(C=CC(=O)O1)C
|
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