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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3,500
| 14.782301
| 14.782301
| 0.002754
| -1.826889
| 0.010723
| 1,255.406
| 1,172.75
| 1,254.625789
| 488
| 0
| 0.330371
| -0.507967
| 0.507967
| 0.330371
| 0.744444
| 1.377778
| 2.011111
| 16.499482
| 10.006983
| 2.403789
| -2.308084
| 2.231766
| -2.604284
| 5.995973
| -0.142091
| 1.792436
| 1.239808
| 3,216.843423
| 65.820322
| 50.683842
| 50.683842
| 42.68871
| 29.387456
| 29.387456
| 23.25602
| 23.25602
| 14.609732
| 14.609732
| 10.076381
| 10.076381
| -9.85
| 157,242,526,648,857,130,000
| 69.252596
| 32.398279
| 20.63242
| 517.438531
| 89.553096
| 60.126079
| 5.959555
| 53.164618
| 5.90718
| 6.031115
| 58.363568
| 15.204307
| 0
| 0
| 44.17931
| 94.540052
| 61.342518
| 25.142135
| 67.689827
| 81.965391
| 0
| 73.237737
| 28.111313
| 152.383699
| 26.303277
| 84.072775
| 0
| 5.749512
| 70.586894
| 4.794537
| 5.749512
| 0
| 181.366421
| 65.523878
| 5.917906
| 102.427109
| 72.244348
| 0
| 10.902925
| 0
| 495.89
| 132.387114
| 62.952964
| 0
| 93.553689
| 28.581126
| 0
| 41.689542
| 65.080998
| 5.425791
| 67.904441
| 21.937865
| 6.009779
| 0
| 166.689527
| 42.735138
| 21.163413
| -8.850532
| -1.530647
| 5.164099
| 7.202555
| 0
| 0.5
| 90
| 20
| 32
| 0
| 2
| 2
| 2
| 2
| 4
| 16
| 17
| 32
| 30
| 0
| 2
| 2
| 6
| -2.9757
| 323.7872
| 0
| 1
| 1
| 0
| 0
| 3
| 2
| 1
| 0
| 0
| 11
| 11
| 0
| 0
| 1
| 3
| 12
| 3
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 12
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
|
CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NNC(=O)N)NC(=O)C(COC(C)(C)C)NC(=O)C(C2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6
|
3,501
| 12.000586
| 12.000586
| 0.005121
| -0.661137
| 0.131236
| 518.562
| 488.322
| 518.194068
| 198
| 0
| 0.168752
| -0.506614
| 0.506614
| 0.168752
| 0.552632
| 0.868421
| 1.131579
| 16.309536
| 9.829833
| 2.292718
| -2.228156
| 2.537147
| -2.006551
| 6.137431
| 0.110904
| 2.828542
| 2.274743
| 1,554.015919
| 28.375433
| 21.96388
| 21.96388
| 17.791907
| 12.181847
| 12.181847
| 10.273495
| 10.273495
| 7.224759
| 7.224759
| 5.60213
| 5.60213
| -4.46
| 141,736,305.720854
| 26.59874
| 9.131104
| 3.510572
| 218.589694
| 30.639164
| 11.499024
| 35.570368
| 0
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 39.827683
| 47.582638
| 33.026254
| 11.126903
| 40.228239
| 34.117218
| 0
| 0
| 0
| 53.378235
| 0
| 45.513443
| 0
| 45.623974
| 0
| 0
| 34.497071
| 0
| 43.211485
| 0
| 13.847474
| 82.500544
| 12.132734
| 0
| 32.6718
| 0
| 155.52
| 34.497071
| 40.228239
| 0
| 44.862066
| 45.598575
| 0
| 0
| 53.675157
| 0
| 0
| 0
| 0
| 0
| 24.001173
| 66.371351
| 1.330879
| -3.572999
| 3.312365
| 0.681857
| 10.54204
| 0
| 0.266667
| 38
| 6
| 8
| 0
| 0
| 0
| 4
| 0
| 4
| 8
| 6
| 8
| 5
| 0
| 0
| 0
| 4
| 6.38224
| 145.3058
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
| 0
| 6
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=O)C(=C1C3=C(C4=C(C=C3C)C(=C(C(=C4C=O)O)O)C(C)C)O)O
|
3,502
| 12.542365
| 12.542365
| 0.292319
| -0.710469
| 0.404467
| 360.454
| 332.23
| 360.204907
| 142
| 0
| 0.328365
| -0.464147
| 0.464147
| 0.328365
| 1.346154
| 2.115385
| 2.769231
| 16.534919
| 9.843389
| 2.411735
| -2.268366
| 2.255345
| -2.475079
| 6.378411
| -0.157106
| 3.141955
| 1.851648
| 642.471083
| 19.15649
| 15.863919
| 15.863919
| 12.364209
| 9.274757
| 9.274757
| 7.355458
| 7.355458
| 5.055448
| 5.055448
| 2.92655
| 2.92655
| -2.24
| 692,235.44098
| 20.076577
| 8.919295
| 4.897325
| 154.477297
| 9.636773
| 6.041841
| 0
| 5.783245
| 5.90718
| 5.969305
| 14.573053
| 4.794537
| 0
| 0
| 26.837579
| 43.733927
| 24.353434
| 6.606882
| 19.120475
| 17.65973
| 0
| 9.883888
| 5.41499
| 58.917161
| 13.151638
| 30.089873
| 0
| 0
| 0
| 0
| 0
| 0
| 46.737097
| 25.541296
| 5.41499
| 52.01795
| 24.526421
| 0
| 0
| 0
| 76.57
| 29.116561
| 14.383612
| 0
| 0
| 38.834925
| 11.984273
| 4.89991
| 26.241162
| 19.056471
| 4.983979
| 4.736863
| 5.355248
| 0
| 42.777269
| 0
| 0.38084
| -1.410112
| 3.211422
| 6.816499
| 6.118834
| 0
| 0.6
| 26
| 0
| 6
| 0
| 1
| 1
| 0
| 1
| 1
| 5
| 0
| 6
| 8
| 0
| 1
| 1
| 2
| 2.5537
| 97.331
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CCC(C)(C)C(=O)C(=O)N1CCCC1C(=O)OCCCC2=CN=CC=C2
|
3,503
| 12.990628
| 12.990628
| 0.035905
| -0.335181
| 0.760602
| 414.333
| 389.133
| 413.127297
| 148
| 0
| 0.40911
| -0.452734
| 0.452734
| 0.40911
| 1.111111
| 1.851852
| 2.518519
| 35.498262
| 10.077395
| 2.339028
| -2.419428
| 2.23573
| -2.594557
| 6.415298
| -0.135196
| 3.166701
| 1.700079
| 694.77749
| 19.388541
| 15.495677
| 17.007535
| 12.973566
| 9.263002
| 10.01893
| 7.089956
| 7.904357
| 5.242886
| 5.981916
| 3.823819
| 4.144507
| -1.5
| 1,563,337.006772
| 20.239835
| 9.128099
| 5.061983
| 169.486611
| 19.436592
| 0
| 0
| 5.90718
| 0
| 6.09324
| 4.794537
| 4.794537
| 0
| 0
| 29.268247
| 43.627342
| 26.179026
| 29.617727
| 14.325937
| 35.2023
| 0
| 14.699729
| 0
| 25.304306
| 46.378336
| 33.807819
| 0
| 0
| 0
| 4.794537
| 0
| 23.20188
| 79.120326
| 15.952222
| 0
| 18.405095
| 18.199101
| 10.045267
| 0
| 0
| 53.09
| 0
| 9.589074
| 0
| 24.463082
| 29.679536
| 25.197721
| 19.951441
| 17.032644
| 10.966277
| 4.89991
| 27.938743
| 4.866526
| 12.034984
| 30.889882
| 0.928298
| 0.837704
| 0.043613
| 5.239555
| 2.304626
| 4.355197
| 1.388505
| 0.578947
| 27
| 0
| 6
| 0
| 2
| 2
| 1
| 0
| 1
| 4
| 0
| 8
| 4
| 0
| 2
| 2
| 3
| 2.9109
| 105.319
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC(=O)N1CCN(C(C1)CN2CCCC2)C(=O)CC3=CC(=C(C=C3)Cl)Cl
|
3,504
| 14.412862
| 14.412862
| 0.040152
| -1.851686
| 0.070045
| 736.852
| 680.404
| 736.367006
| 292
| 0
| 0.317803
| -0.461344
| 0.461344
| 0.317803
| 1
| 1.673077
| 2.25
| 16.72291
| 9.395444
| 2.731911
| -2.649065
| 2.731884
| -2.655768
| 5.914507
| -0.299063
| 3.32209
| 1.551656
| 1,470.754351
| 38.71445
| 30.805341
| 30.805341
| 24.274037
| 18.272867
| 18.272867
| 16.791916
| 16.791916
| 13.890623
| 13.890623
| 11.266389
| 11.266389
| -2.56
| 104,430,568,728.71696
| 40.621301
| 14.590292
| 6.106496
| 303.380108
| 54.750818
| 42.220983
| 5.783245
| 6.290027
| 0
| 11.938611
| 14.383612
| 0
| 0
| 0
| 31.069704
| 76.202142
| 36.010352
| 25.421697
| 69.134429
| 24.008016
| 0
| 0
| 45.331586
| 129.085144
| 13.213764
| 23.298249
| 0
| 0
| 0
| 0
| 0
| 0
| 121.985263
| 33.388738
| 45.331586
| 80.067353
| 23.298249
| 0
| 0
| 0
| 237.58
| 119.501752
| 54.923841
| 0
| 37.887353
| 12.706982
| 11.146209
| 12.999757
| 27.694949
| 12.999757
| 0
| 14.210589
| 16.946027
| 0
| 52.222073
| 76.169286
| -3.150989
| -4.600625
| 0
| -6.697786
| 8.945346
| 0
| 0.789474
| 52
| 7
| 14
| 4
| 1
| 5
| 0
| 0
| 0
| 14
| 7
| 14
| 10
| 3
| 1
| 4
| 5
| 0.501
| 181.5136
| 0
| 7
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 2
| 3
| 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(=CC(=O)CC(C=O)C1C(CC2(C1(C(CC3C2=CCC4C3(CCC(C4(C)C(=O)OC5C(C(C(C(O5)CO)O)O)O)OC(=O)C)C)O)C)CO)O)C
|
3,505
| 14.160975
| 14.160975
| 0.082248
| -1.220757
| 0.079954
| 761.949
| 714.573
| 761.335939
| 286
| 0
| 0.244879
| -0.390439
| 0.390439
| 0.244879
| 0.763636
| 1.381818
| 2.054545
| 32.166907
| 9.963699
| 2.493051
| -2.29124
| 2.392045
| -2.591847
| 8.011886
| -0.129246
| 3.752531
| 1.135861
| 2,029.047282
| 38.787671
| 30.827609
| 31.644106
| 26.534847
| 18.353453
| 19.233106
| 14.206196
| 16.001964
| 9.514328
| 11.0197
| 6.622751
| 8.120236
| -5.5
| 1,892,037,837,279.2637
| 39.200867
| 18.219043
| 10.808743
| 324.224087
| 31.35766
| 17.908086
| 0
| 23.628719
| 0
| 0
| 24.494937
| 4.983979
| 0
| 11.761885
| 103.12824
| 49.091385
| 11.291779
| 47.939481
| 24.284676
| 46.424005
| 0
| 36.5519
| 0
| 80.549836
| 0
| 137.775733
| 0
| 0
| 26.583943
| 0
| 0
| 11.761885
| 73.053587
| 45.109305
| 0
| 42.783055
| 115.260974
| 0
| 11.033401
| 0
| 177.34
| 52.071923
| 24.284676
| 0
| 38.259157
| 5.824404
| 27.723756
| 11.761885
| 0
| 129.108449
| 36.5519
| 0
| -0.733061
| 1.383639
| 61.986119
| 25.818444
| 4.224061
| -0.932795
| 33.085592
| -1.122282
| 4.206948
| 0
| 0.309524
| 55
| 7
| 12
| 0
| 1
| 1
| 4
| 1
| 5
| 8
| 7
| 13
| 16
| 0
| 1
| 1
| 6
| 3.5112
| 213.388
| 0
| 1
| 1
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 4
| 4
| 0
| 0
| 0
| 1
| 6
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 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
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1(C(NC(S1)C(C(=O)NCC2=CC=CC=C2)NC(=O)CC3=CC=CC=C3)C(=O)NC(CC4=CC=CC=C4)C(CC(=O)NCC5=NC6=CC=CC=C6N5)O)C
|
3,506
| 10.668657
| 10.668657
| 0.013889
| -0.26375
| 0.5104
| 168.236
| 152.108
| 168.11503
| 68
| 0
| 0.123255
| -0.392817
| 0.392817
| 0.123255
| 1.583333
| 2.333333
| 2.75
| 16.267626
| 9.878282
| 2.307311
| -2.190031
| 2.320471
| -2.2291
| 5.542334
| -0.113137
| 2.472993
| 2.512191
| 165.221515
| 8.974691
| 7.277747
| 7.277747
| 5.791224
| 4.535143
| 4.535143
| 3.486421
| 3.486421
| 2.695141
| 2.695141
| 1.992286
| 1.992286
| -0.63
| 697.384072
| 9.457951
| 4.409044
| 1.945236
| 73.284052
| 9.901065
| 6.286161
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6.578936
| 12.496842
| 25.180371
| 5.917906
| 6.103966
| 9.901065
| 6.286161
| 0
| 0
| 11.835812
| 31.787253
| 0
| 12.654956
| 0
| 0
| 0
| 0
| 0
| 0
| 17.496654
| 4.794537
| 11.835812
| 25.683286
| 12.654956
| 0
| 0
| 0
| 37.3
| 0
| 9.901065
| 0
| 17.939778
| 6.420822
| 25.548625
| 0
| 6.07602
| 0
| 6.578936
| 0
| 0
| 0
| 10.668657
| 9.52391
| 0
| 0.16713
| 0
| 6.035951
| 3.604352
| 0
| 0.7
| 12
| 1
| 2
| 1
| 0
| 1
| 0
| 0
| 0
| 2
| 1
| 2
| 4
| 1
| 0
| 1
| 1
| 1.5386
| 47.7158
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C=CCC(C=O)C1CCCC1O
|
3,507
| 13.216222
| 13.216222
| 0.029616
| -1.174483
| 0.594606
| 391.468
| 362.236
| 391.210721
| 154
| 0
| 0.332414
| -0.479319
| 0.479319
| 0.332414
| 1.25
| 1.928571
| 2.5
| 16.530533
| 9.919842
| 2.44593
| -2.400803
| 2.217658
| -2.647157
| 5.84273
| -0.171915
| 2.659715
| 2.182272
| 681.678549
| 20.681434
| 16.336457
| 16.336457
| 13.328606
| 9.567312
| 9.567312
| 7.070311
| 7.070311
| 4.791734
| 4.791734
| 3.414546
| 3.414546
| -2.45
| 1,282,184.569158
| 21.845644
| 10.19198
| 5.771746
| 164.576693
| 25.793756
| 0
| 12.207933
| 5.90718
| 5.90718
| 5.969305
| 9.589074
| 4.794537
| 0
| 0
| 37.255573
| 18.405095
| 32.475912
| 6.041841
| 24.227002
| 17.783665
| 0
| 10.216698
| 5.733667
| 57.401554
| 13.089513
| 35.895287
| 0
| 0
| 11.050456
| 0
| 0
| 0
| 65.171229
| 25.541296
| 0
| 32.252569
| 30.331835
| 0
| 0
| 0
| 121.96
| 30.26092
| 19.490139
| 0
| 18.235181
| 19.510334
| 11.984273
| 6.923737
| 4.89991
| 37.255573
| 5.316789
| 10.47053
| 5.587449
| 0
| 37.866749
| 11.988318
| 7.190741
| -1.86043
| 8.329088
| -0.865782
| 4.263868
| 0
| 0.55
| 28
| 4
| 8
| 0
| 1
| 1
| 1
| 0
| 1
| 5
| 3
| 8
| 8
| 0
| 1
| 1
| 2
| 0.5418
| 103.5109
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 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
|
CCCN(CCC1=CC=CC=C1)C(=O)C2C(C(CC(O2)C(=O)O)N)NC(=O)C
|
3,508
| 12.740875
| 12.740875
| 0.032938
| -0.032938
| 0.925673
| 312.417
| 288.225
| 312.195011
| 122
| 0
| 0.272148
| -0.347771
| 0.347771
| 0.272148
| 1.173913
| 1.869565
| 2.608696
| 16.150221
| 9.820266
| 2.363293
| -2.466665
| 2.323895
| -2.548635
| 6.044595
| 0.046189
| 2.861117
| 1.535492
| 723.696855
| 15.974327
| 13.826875
| 13.826875
| 11.13103
| 8.577678
| 8.577678
| 7.035172
| 7.035172
| 5.64792
| 5.64792
| 4.368964
| 4.368964
| -1.88
| 287,645.259653
| 14.695869
| 5.637782
| 2.527916
| 136.19422
| 10.216698
| 0
| 5.693928
| 0
| 5.90718
| 0
| 9.47634
| 0
| 5.098682
| 0
| 24.619923
| 38.797326
| 30.559419
| 5.516701
| 4.794537
| 16.810105
| 0
| 19.997183
| 7.047672
| 50.229631
| 7.047672
| 29.959396
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 45.760769
| 7.047672
| 0
| 42.592573
| 24.265468
| 0
| 10.902925
| 0
| 50.16
| 0
| 4.794537
| 0
| 11.949021
| 17.77761
| 23.744568
| 19.262465
| 4.681803
| 31.31314
| 22.363052
| 0
| 1.785346
| 0
| 15.257067
| 8.616014
| 1.546374
| -0.032938
| 9.417546
| 5.954372
| 0
| 4.122887
| 0.555556
| 23
| 1
| 5
| 0
| 2
| 2
| 1
| 1
| 2
| 4
| 1
| 5
| 2
| 0
| 2
| 2
| 4
| 2.3184
| 90.3922
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1C2CCCC1CC(C2)NC(=O)C3=NN(C4=CC=CC=C43)C
|
3,509
| 11.68066
| 11.68066
| 0.115856
| -1.661041
| 0.36148
| 370.486
| 336.214
| 370.235539
| 150
| 0
| 0.103644
| -0.392442
| 0.392442
| 0.103644
| 0.807692
| 1.423077
| 2.038462
| 16.358166
| 9.572769
| 2.756773
| -2.508482
| 2.692622
| -2.604144
| 5.253901
| -0.200621
| 2.724892
| 1.892736
| 615.422664
| 19.499636
| 16.182917
| 16.182917
| 11.726687
| 9.940053
| 9.940053
| 10.745242
| 10.745242
| 9.264141
| 9.264141
| 7.801662
| 7.801662
| -0.24
| 389,250.763659
| 19.092789
| 5.021505
| 1.887115
| 154.415229
| 30.639164
| 5.601051
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 13.847474
| 51.869489
| 22.665793
| 29.514001
| 30.639164
| 0
| 0
| 0
| 28.583699
| 94.914109
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 65.754216
| 0
| 28.583699
| 59.799057
| 0
| 0
| 0
| 0
| 121.38
| 51.862939
| 30.639164
| 0
| 24.677455
| 19.262465
| 0
| 0
| 27.694949
| 0
| 0
| 0
| 0
| 0
| 0
| 67.136322
| -5.909517
| -1.341104
| 0
| -1.006565
| 6.870863
| 0
| 1
| 26
| 6
| 6
| 4
| 0
| 4
| 0
| 0
| 0
| 6
| 6
| 6
| 0
| 4
| 0
| 4
| 4
| 0.1683
| 93.9868
| 0
| 6
| 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
| 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
|
CC1(C(CC2C1(C(CC34CC(C(C3O)CCC4C2(C)O)(C)O)O)O)O)C
|
3,510
| 13.254939
| 13.254939
| 0.117617
| -1.422343
| 0.832661
| 352.77
| 335.634
| 352.071366
| 128
| 0
| 0.230725
| -0.496168
| 0.496168
| 0.230725
| 1.166667
| 1.833333
| 2.416667
| 35.495692
| 9.752807
| 2.594133
| -2.359455
| 2.538726
| -2.511554
| 6.348181
| -0.117966
| 2.871118
| 2.258173
| 768.834539
| 17.6459
| 13.766612
| 14.522541
| 11.39945
| 7.375124
| 7.753088
| 5.750227
| 6.128192
| 4.497995
| 4.855898
| 3.299373
| 3.564147
| -2.21
| 270,347.369567
| 16.64092
| 5.701542
| 2.021587
| 143.824992
| 18.947452
| 22.085108
| 17.291922
| 11.384296
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 18.524677
| 0
| 24.481115
| 21.329393
| 28.536526
| 23.16743
| 0
| 0
| 5.917906
| 18.94561
| 21.329393
| 28.487637
| 0
| 17.248535
| 14.210589
| 0
| 17.248535
| 11.60094
| 38.496933
| 9.5314
| 5.917906
| 23.702547
| 17.901552
| 5.022633
| 0
| 0
| 71.06
| 11.518957
| 9.589074
| 0
| 40.082073
| 11.499024
| 0
| 33.47178
| 6.923737
| 0
| 0
| 30.548392
| 21.896256
| 6.333304
| 25.113822
| 0.178776
| -1.193224
| 0.106876
| 1.537979
| 1.477233
| 1.76916
| 4.307595
| 0.411765
| 24
| 0
| 6
| 1
| 1
| 2
| 1
| 0
| 1
| 6
| 0
| 7
| 3
| 0
| 0
| 0
| 3
| 2.8103
| 86.1255
| 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
| 1
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 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
|
CC1CC(=O)C=C(C12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)OC
|
3,511
| 12.181309
| 12.181309
| 0.007303
| -1.26066
| 0.406422
| 387.735
| 377.655
| 387.025813
| 136
| 0
| 0.336786
| -0.4776
| 0.4776
| 0.336786
| 1.148148
| 1.888889
| 2.555556
| 35.495692
| 10.036832
| 2.319397
| -2.093264
| 2.287341
| -2.240476
| 6.366287
| -0.384449
| 2.894099
| 2.079511
| 1,046.714305
| 19.714814
| 13.355085
| 14.111014
| 12.773765
| 7.423118
| 7.801082
| 5.465464
| 5.872665
| 3.742941
| 4.072529
| 2.536116
| 2.734498
| -3.72
| 1,068,194.461258
| 18.082531
| 6.885169
| 3.484617
| 155.95254
| 10.423316
| 5.697039
| 0
| 0
| 17.501746
| 5.969305
| 25.020181
| 4.794537
| 0
| 0
| 23.733674
| 23.762553
| 17.82012
| 21.0825
| 24.41345
| 46.332482
| 0
| 5.316789
| 0
| 0
| 5.316789
| 74.425463
| 0
| 0
| 10.633577
| 11.374773
| 0
| 11.60094
| 27.813503
| 9.589074
| 10.114318
| 15.92144
| 48.161609
| 5.022633
| 5.573105
| 0
| 138.64
| 22.706976
| 24.49793
| 0
| 38.794453
| 0
| 0
| 42.464569
| 0
| 0
| 10.633577
| 16.707467
| 0
| 5.813454
| 45.86039
| 24.903491
| -0.299269
| -2.729409
| 9.229122
| 0
| 0
| 0
| 0
| 27
| 3
| 9
| 0
| 1
| 1
| 2
| 0
| 2
| 6
| 3
| 10
| 5
| 0
| 0
| 0
| 3
| 2.426
| 95.2001
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CC(=C1)[N+](=O)[O-])C2=C(C(=O)NC2=O)NC3=CC(=C(C=C3)Cl)C(=O)O
|
3,512
| 11.67038
| 11.67038
| 0.135213
| -1.271274
| 0.215689
| 336.326
| 320.198
| 336.07397
| 124
| 0
| 0.322471
| -0.480086
| 0.480086
| 0.322471
| 1.227273
| 1.863636
| 2.363636
| 32.171887
| 10.136066
| 2.222143
| -2.162124
| 2.045388
| -2.490786
| 7.974878
| -0.138629
| 2.455976
| 4.460267
| 444.990978
| 17.120956
| 11.351608
| 12.168105
| 10.272963
| 5.994049
| 6.936548
| 4.08535
| 4.825953
| 2.359061
| 2.946875
| 1.250364
| 1.695001
| -2.21
| 36,542.471145
| 19.79
| 10.507268
| 8.861117
| 128.651121
| 26.580299
| 18.628438
| 0
| 11.814359
| 0
| 11.938611
| 19.178149
| 0
| 0
| 4.907065
| 0
| 6.420822
| 28.703786
| 0
| 29.391204
| 35.700893
| 0
| 10.633577
| 10.315856
| 24.925325
| 12.29761
| 4.907065
| 0
| 0
| 16.367245
| 0
| 0
| 11.947923
| 58.347316
| 19.178149
| 4.907065
| 12.841643
| 4.582188
| 0
| 0
| 0
| 188.25
| 42.381408
| 24.085214
| 0
| 18.594497
| 11.947923
| 0
| 0
| 0
| 0
| 15.215765
| 15.946722
| 2.479149
| 0.477723
| 54.213449
| 21.338359
| 5.232062
| -4.170857
| -2.382726
| -0.375926
| -0.644567
| 0
| 0.6
| 22
| 6
| 11
| 0
| 0
| 0
| 0
| 0
| 0
| 8
| 5
| 12
| 11
| 0
| 0
| 0
| 0
| -1.7213
| 75.6744
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 4
| 2
| 0
| 0
| 0
| 1
| 2
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(CC(=O)NC(CSN=O)C(=O)NCC(=O)O)C(C(=O)O)N
|
3,513
| 2.335648
| 2.335648
| 0.591944
| 0.591944
| 0.631128
| 198.309
| 180.165
| 198.140851
| 78
| 0
| -0.014922
| -0.058682
| 0.058682
| 0.014922
| 0.8
| 1.4
| 2.066667
| 14.136133
| 10.019644
| 2.089592
| -2.026994
| 2.313309
| -1.832229
| 5.733423
| 0.868448
| 2.434648
| 2.712014
| 452.091732
| 10.999636
| 9.964102
| 9.964102
| 7.092224
| 5.592093
| 5.592093
| 4.65908
| 4.65908
| 3.143305
| 3.143305
| 2.020664
| 2.020664
| -1.3
| 2,858.277292
| 10.225707
| 3.691951
| 1.765255
| 92.292233
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 44.17931
| 47.582638
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 33.612855
| 0
| 47.02219
| 0
| 11.126903
| 0
| 0
| 0
| 0
| 0
| 0
| 13.847474
| 36.455735
| 30.331835
| 0
| 11.126903
| 0
| 0
| 0
| 0
| 0
| 0
| 5.917906
| 0
| 27.817257
| 0
| 0
| 58.026784
| 0
| 0
| 0
| 0
| 0
| 6.957593
| 0.591944
| 11.254722
| 0
| 8.862407
| 0
| 0.333333
| 15
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 2
| 4.53164
| 66.627
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=C2C=CC(=C2C=C(C=C1)C(C)C)C
|
3,514
| 9.067017
| 9.067017
| 0.052454
| -0.861192
| 0.71985
| 198.218
| 184.106
| 198.089209
| 78
| 0
| 0.16079
| -0.49287
| 0.49287
| 0.16079
| 1.285714
| 1.928571
| 2.5
| 16.521546
| 10.293529
| 2.057455
| -2.117567
| 2.250913
| -2.208992
| 5.387328
| 0.052714
| 2.257452
| 2.569522
| 274.579438
| 10.388905
| 8.011889
| 8.011889
| 6.774387
| 4.323445
| 4.323445
| 2.798261
| 2.798261
| 1.711046
| 1.711046
| 0.976723
| 0.976723
| -1.26
| 1,632.137944
| 10.818493
| 5.465969
| 2.901236
| 82.70673
| 19.686781
| 12.710848
| 11.499024
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 12.132734
| 12.132734
| 0
| 13.71668
| 19.686781
| 0
| 0
| 0
| 0
| 6.103966
| 20.323561
| 24.265468
| 0
| 11.499024
| 9.473726
| 0
| 11.499024
| 0
| 36.640583
| 0
| 0
| 0
| 24.265468
| 0
| 0
| 0
| 58.92
| 6.103966
| 0
| 0
| 13.213764
| 11.499024
| 0
| 0
| 19.242532
| 12.132734
| 0
| 19.686781
| 10.287817
| 0
| 0
| 17.645052
| 0
| 1.166796
| 7.139814
| -0.861192
| -0.257914
| 1.546294
| 0.4
| 14
| 2
| 4
| 0
| 0
| 0
| 1
| 0
| 1
| 4
| 2
| 4
| 5
| 0
| 0
| 0
| 1
| 0.4272
| 51.5816
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=CC=CC=C1OCC(CO)O
|
3,515
| 5.858174
| 5.858174
| 0.120902
| -0.120902
| 0.460341
| 231.086
| 223.022
| 230.012602
| 74
| 0
| 0.210694
| -0.368541
| 0.368541
| 0.210694
| 1.214286
| 1.785714
| 2.285714
| 35.496835
| 10.217493
| 2.005919
| -1.978913
| 2.215088
| -2.213378
| 6.381472
| 1.214737
| 2.09455
| 2.967046
| 362.677711
| 10.552042
| 7.114458
| 8.626316
| 6.609061
| 3.669813
| 4.425741
| 2.404769
| 3.219169
| 1.359749
| 2.018925
| 0.787313
| 1.282348
| -1.26
| 1,206.46058
| 10.818493
| 4.832432
| 2.901236
| 91.208382
| 11.467335
| 0
| 0
| 5.959555
| 0
| 0
| 0
| 0
| 5.101408
| 5.101408
| 29.268247
| 12.132734
| 5.563451
| 16.259867
| 0
| 35.376035
| 0
| 0
| 21.67015
| 0
| 0
| 33.807819
| 0
| 0
| 11.467335
| 0
| 0
| 23.20188
| 12.174155
| 0
| 0
| 5.563451
| 28.401916
| 10.045267
| 0
| 0
| 76.76
| 0
| 0
| 0
| 5.959555
| 15.608718
| 0
| 6.214601
| 18.199101
| 0
| 10.202815
| 34.669215
| 0
| 11.716347
| 0
| 8.018574
| 10.745538
| -0.120902
| 5.136091
| 1.393241
| 0
| 0
| 0
| 14
| 4
| 4
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 2
| 6
| 2
| 0
| 0
| 0
| 1
| 1.6007
| 59.8658
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=C(C(=C1)Cl)C=NN=C(N)N)Cl
|
3,516
| 5.273144
| 5.273144
| 0.205596
| 0.205596
| 0.513143
| 198.314
| 176.138
| 198.184447
| 82
| 0
| 0.185451
| -0.370152
| 0.370152
| 0.185451
| 1
| 1.571429
| 2.142857
| 15.131572
| 10.092949
| 2.061263
| -2.229466
| 2.09236
| -2.308897
| 5.751124
| 0.253948
| 2.073148
| 2.16739
| 166.960812
| 10.225768
| 8.913089
| 8.913089
| 6.787694
| 5.565868
| 5.565868
| 3.915994
| 3.915994
| 2.659289
| 2.659289
| 1.857081
| 1.857081
| -0.77
| 1,330.961005
| 11.305586
| 6.649457
| 5.06677
| 86.352836
| 16.367245
| 0
| 5.959555
| 0
| 0
| 0
| 4.992405
| 0
| 0
| 0
| 19.262465
| 25.931156
| 6.544756
| 6.544756
| 0
| 5.959555
| 0
| 4.89991
| 16.45974
| 32.104108
| 26.179026
| 0
| 0
| 0
| 11.467335
| 0
| 0
| 0
| 37.03849
| 0
| 0
| 32.104108
| 4.992405
| 0
| 0
| 0
| 67.64
| 0
| 0
| 0
| 5.959555
| 0
| 13.089513
| 45.193621
| 0
| 0
| 9.892314
| 11.467335
| 0
| 0
| 6.467162
| 0
| 10.546288
| 0.205596
| 0
| 6.794618
| 4.153002
| 0
| 0.9
| 14
| 4
| 4
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 2
| 4
| 3
| 0
| 1
| 1
| 1
| 0.5259
| 60.2018
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CCCN(CCC1)CCN=C(N)N
|
3,517
| 11.262535
| 11.262535
| 0.017454
| -0.481481
| 0.609725
| 246.097
| 237.025
| 245.012267
| 80
| 0
| 0.252885
| -0.369758
| 0.369758
| 0.252885
| 1.266667
| 1.8
| 2.266667
| 35.496835
| 10.135048
| 2.094494
| -2.03077
| 2.242367
| -2.241957
| 6.358283
| -0.116675
| 2.101445
| 2.901465
| 393.568526
| 11.422285
| 7.705249
| 9.217107
| 7.002908
| 4.057776
| 4.813705
| 2.807396
| 3.621797
| 1.643491
| 2.351711
| 1.035963
| 1.567038
| -1.26
| 1,714.779108
| 11.81278
| 4.999959
| 3.416335
| 96.869388
| 11.467335
| 0
| 5.959555
| 0
| 5.90718
| 0
| 4.794537
| 0
| 4.992405
| 0
| 29.268247
| 17.696186
| 10.045267
| 6.420822
| 4.794537
| 35.068614
| 0
| 0
| 16.45974
| 6.420822
| 0
| 33.807819
| 0
| 0
| 11.467335
| 0
| 0
| 23.20188
| 11.866734
| 11.215359
| 0
| 5.563451
| 23.191506
| 10.045267
| 0
| 0
| 81.47
| 5.90718
| 4.794537
| 0
| 12.380376
| 15.608718
| 0
| 0
| 18.199101
| 0
| 4.992405
| 34.669215
| 0
| 11.72502
| 14.633437
| 0.836376
| 10.652019
| -0.756318
| 4.982476
| -0.017454
| 0
| 0
| 0.111111
| 15
| 4
| 4
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 2
| 6
| 2
| 0
| 0
| 0
| 1
| 1.3359
| 60.9828
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=C(C(=C1)Cl)CC(=O)N=C(N)N)Cl
|
3,518
| 6.055556
| 6.055556
| 0.333333
| -0.333333
| 0.242956
| 59.072
| 54.032
| 59.048347
| 24
| 0
| 0.182528
| -0.370334
| 0.370334
| 0.182528
| 1.5
| 1.5
| 1.5
| 14.880242
| 11.13969
| 1.520757
| -1.686834
| 1.131063
| -2.19535
| 5.713256
| 1.386203
| 0.811278
| 2.803039
| 26.264663
| 3.57735
| 2.154701
| 2.154701
| 1.732051
| 0.82735
| 0.82735
| 0.455342
| 0.455342
| 0
| 0
| 0
| 0
| -0.73
| 3.245112
| 3.27
| 0.710529
| 0.173734
| 24.104383
| 11.467335
| 0
| 5.959555
| 0
| 0
| 0
| 5.409284
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5.959555
| 5.409284
| 0
| 11.467335
| 0
| 0
| 0
| 0
| 0
| 11.467335
| 0
| 0
| 0
| 5.959555
| 0
| 5.409284
| 0
| 0
| 0
| 0
| 0
| 75.89
| 0
| 0
| 0
| 5.959555
| 0
| 0
| 0
| 0
| 0
| 11.467335
| 5.409284
| 0
| 0
| 0
| 6.055556
| 8.944444
| -0.333333
| 0
| 0
| 0
| 0
| 0
| 4
| 5
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| -1.16143
| 16.1015
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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(=N)(N)N
|
3,519
| 5.154308
| 5.154308
| 0.135283
| 0.135283
| 0.19241
| 236.37
| 220.242
| 236.087787
| 82
| 0
| 0.185433
| -0.370153
| 0.370153
| 0.185433
| 0.785714
| 1.142857
| 1.428571
| 33.1146
| 10.766344
| 1.896832
| -1.970135
| 2.194109
| -2.228558
| 8.762804
| 1.125364
| 2.082983
| 3.146564
| 174.49841
| 10.811555
| 7.848752
| 9.481745
| 6.625898
| 3.978387
| 6.46642
| 2.257123
| 4.959238
| 1.021329
| 3.386478
| 0.541873
| 2.263541
| -0.76
| 926.927568
| 13.24
| 8.821411
| 11.24
| 91.360351
| 22.93467
| 0
| 11.919109
| 0
| 0
| 0
| 9.984809
| 0
| 0
| 0
| 21.587796
| 0
| 11.505707
| 13.089513
| 0
| 33.506905
| 0
| 0
| 32.919479
| 0
| 24.59522
| 0
| 0
| 0
| 22.93467
| 0
| 0
| 21.587796
| 36.514329
| 0
| 0
| 0
| 9.984809
| 0
| 0
| 0
| 128.8
| 0
| 0
| 0
| 11.919109
| 13.089513
| 11.505707
| 0
| 21.587796
| 0
| 9.984809
| 22.93467
| 0
| 0
| 7.682202
| 0
| 20.617231
| 2.029272
| 0
| 0
| 1.282333
| 3.388963
| 0.666667
| 14
| 8
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 8
| 7
| 0
| 0
| 0
| 0
| -1.0854
| 66.2696
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 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
| 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
| 5
| 0
|
C(CSSCCN=C(N)N)N=C(N)N
|
3,520
| 11.723812
| 11.723812
| 0.069533
| -4.933681
| 0.311144
| 363.223
| 349.111
| 363.057999
| 132
| 0
| 0.46954
| -0.393566
| 0.46954
| 0.393566
| 1.5
| 2.208333
| 2.833333
| 31.204463
| 10.128086
| 2.479749
| -2.196094
| 2.434977
| -2.349424
| 7.458615
| -0.050899
| 3.001619
| 2.011993
| 860.540804
| 17.6459
| 11.88191
| 12.776338
| 11.208527
| 6.616753
| 8.14705
| 5.075116
| 6.267088
| 3.487333
| 4.005394
| 2.530944
| 3.10852
| -1.86
| 233,871.15161
| 16.979037
| 5.894711
| 2.934774
| 132.465072
| 35.454387
| 23.959076
| 11.744602
| 5.948339
| 0
| 13.381964
| 13.885384
| 9.549027
| 4.983979
| 0
| 0
| 0
| 0
| 12.934202
| 33.825536
| 24.934914
| 0
| 19.519035
| 0
| 24.5398
| 12.340549
| 16.681124
| 0
| 0
| 11.292934
| 5.948339
| 0
| 7.822697
| 64.437694
| 13.825658
| 0
| 6.227901
| 11.121857
| 0
| 11.163878
| 0
| 206.04
| 44.528646
| 19.57264
| 0
| 17.112217
| 0
| 6.32732
| 4.5671
| 0
| 0
| 19.475683
| 20.257354
| 22.097297
| 0
| 39.471913
| 19.577597
| 4.790049
| -0.191239
| 0
| -4.344745
| -0.661636
| -4.933681
| 0.5
| 24
| 7
| 13
| 0
| 1
| 1
| 0
| 2
| 2
| 10
| 6
| 14
| 4
| 0
| 1
| 1
| 3
| -2.5697
| 76.4808
| 0
| 2
| 2
| 1
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=NC2=C(N1C3C(C(C(O3)CO)OP(=O)(O)O)O)NC(=NC2=O)N
|
3,521
| 11.925177
| 11.925177
| 0.031253
| -5.363101
| 0.249244
| 505.166
| 491.054
| 504.980095
| 172
| 0
| 0.480704
| -0.369248
| 0.480704
| 0.369248
| 1.290323
| 1.967742
| 2.645161
| 31.270322
| 10.128438
| 2.581041
| -2.199785
| 2.603375
| -2.310446
| 7.602509
| -0.058001
| 3.216221
| 1.625859
| 1,222.219799
| 22.76722
| 14.817579
| 17.500861
| 14.246532
| 8.062149
| 12.583336
| 6.286501
| 10.474911
| 4.145782
| 7.31719
| 3.109684
| 5.853602
| -1.52
| 5,313,187.147582
| 22.666027
| 7.519529
| 4.657562
| 169.899098
| 35.028155
| 23.959076
| 11.744602
| 5.948339
| 0
| 29.027358
| 22.932878
| 18.679123
| 9.29461
| 0
| 0
| 0
| 0
| 12.934202
| 55.887527
| 40.580309
| 0
| 19.519035
| 0
| 24.5398
| 12.340549
| 16.681124
| 0
| 0
| 11.292934
| 5.948339
| 0
| 23.468091
| 64.011463
| 36.313881
| 0
| 6.227901
| 11.121857
| 0
| 11.163878
| 0
| 267.87
| 60.174041
| 28.276505
| 0
| 17.112217
| 0
| 6.32732
| 4.5671
| 0
| 0
| 23.786314
| 29.304848
| 59.270833
| 0
| 58.284951
| 0
| 4.673045
| -0.249162
| 0
| -4.070684
| -0.859476
| -15.13284
| 0.5
| 31
| 7
| 18
| 0
| 2
| 2
| 0
| 2
| 2
| 13
| 6
| 21
| 6
| 0
| 2
| 2
| 4
| -1.2901
| 94.9488
| 0
| 0
| 0
| 1
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=NC2=C(N1C3C4C(C(O3)COP(=O)(O)OP(=O)(O)O)OP(=O)(O4)O)NC(=NC2=O)N
|
3,522
| 11.804209
| 11.804209
| 0.075584
| -3.390387
| 0.468411
| 361.276
| 349.18
| 361.024591
| 124
| 0
| 0.325015
| -0.393566
| 0.393566
| 0.325015
| 1.478261
| 2.217391
| 2.956522
| 32.452951
| 10.128537
| 2.554753
| -2.19265
| 2.583342
| -2.302718
| 8.067728
| -0.05595
| 3.090107
| 1.81725
| 884.238963
| 16.353007
| 11.395731
| 13.106655
| 10.892979
| 6.576831
| 9.167721
| 5.132527
| 7.875601
| 3.714236
| 5.250326
| 2.79685
| 4.537887
| -1.4
| 232,354.405851
| 15.146698
| 5.046485
| 2.305385
| 132.814636
| 25.454448
| 23.959076
| 11.744602
| 5.948339
| 0
| 12.277874
| 18.409131
| 4.983979
| 4.983979
| 0
| 0
| 11.806856
| 0
| 12.934202
| 23.784296
| 35.637681
| 0
| 19.519035
| 0
| 24.5398
| 12.340549
| 16.681124
| 0
| 0
| 11.292934
| 5.948339
| 0
| 6.718607
| 54.437755
| 25.591213
| 0
| 6.227901
| 11.121857
| 0
| 11.163878
| 0
| 157.74
| 36.817674
| 14.794476
| 0
| 23.719099
| 0
| 0
| 10.89442
| 0
| 0
| 14.951936
| 31.324881
| 17.863369
| 4.855656
| 31.95787
| 9.423568
| 5.336733
| -0.075584
| 0
| -1.65496
| -3.73443
| 0
| 0.5
| 23
| 5
| 11
| 0
| 2
| 2
| 0
| 2
| 2
| 10
| 4
| 13
| 2
| 0
| 2
| 2
| 4
| -1.4077
| 79.8067
| 0
| 1
| 1
| 1
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C1=NC2=C(N1C3C4C(C(O3)CO)OP(=S)(O4)O)NC(=NC2=O)N
|
3,523
| 11.750012
| 11.750012
| 0.057965
| -4.972198
| 0.311144
| 363.223
| 349.111
| 363.057999
| 132
| 0
| 0.469608
| -0.393567
| 0.469608
| 0.393567
| 1.5
| 2.208333
| 2.833333
| 31.204463
| 10.128161
| 2.481583
| -2.216836
| 2.444317
| -2.344677
| 7.458605
| -0.050533
| 3.001608
| 2.087327
| 860.540804
| 17.6459
| 11.88191
| 12.776338
| 11.208527
| 6.616753
| 8.14705
| 5.075116
| 6.267088
| 3.490709
| 4.008769
| 2.511028
| 3.056971
| -1.86
| 233,948.322738
| 16.979037
| 5.894711
| 2.934774
| 132.465072
| 35.454387
| 23.959076
| 11.744602
| 5.948339
| 0
| 13.381964
| 13.885384
| 9.549027
| 4.983979
| 0
| 0
| 0
| 0
| 12.934202
| 33.825536
| 24.934914
| 0
| 19.519035
| 0
| 24.5398
| 12.340549
| 16.681124
| 0
| 0
| 11.292934
| 5.948339
| 0
| 7.822697
| 64.437694
| 13.825658
| 0
| 6.227901
| 11.121857
| 0
| 11.163878
| 0
| 206.04
| 44.528646
| 19.57264
| 0
| 17.112217
| 0
| 6.32732
| 4.5671
| 0
| 0
| 19.475683
| 20.257354
| 22.286505
| 0
| 39.676991
| 19.288533
| 4.722104
| -0.209296
| 0
| -4.367568
| -0.619515
| -4.972198
| 0.5
| 24
| 7
| 13
| 0
| 1
| 1
| 0
| 2
| 2
| 10
| 6
| 14
| 4
| 0
| 1
| 1
| 3
| -2.5697
| 76.4808
| 0
| 2
| 2
| 1
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=NC2=C(N1C3C(C(C(O3)CO)O)OP(=O)(O)O)NC(=NC2=O)N
|
3,524
| 5.282219
| 5.282219
| 0.202704
| 0.202704
| 0.144765
| 355.575
| 314.247
| 355.342344
| 148
| 0
| 0.185403
| -0.370153
| 0.370153
| 0.185403
| 0.48
| 0.8
| 1.16
| 14.976122
| 10.103591
| 1.937772
| -2.049712
| 2.060533
| -2.22462
| 5.754048
| 0.540067
| 2.560521
| 3.049786
| 302.316282
| 18.589729
| 16.017537
| 16.017537
| 12.125898
| 9.941476
| 9.941476
| 6.605813
| 6.605813
| 4.11209
| 4.11209
| 2.679133
| 2.679133
| -1.5
| 226,746.977604
| 23.5
| 18.833182
| 22.5
| 153.643337
| 28.251459
| 0
| 11.919109
| 0
| 0
| 0
| 9.984809
| 0
| 0
| 0
| 51.366573
| 38.772799
| 13.089513
| 0
| 0
| 11.919109
| 0
| 5.316789
| 32.919479
| 77.049859
| 26.179026
| 0
| 0
| 0
| 28.251459
| 0
| 0
| 0
| 38.098135
| 0
| 0
| 77.049859
| 9.984809
| 0
| 0
| 0
| 140.83
| 0
| 0
| 0
| 11.919109
| 0
| 39.020669
| 64.208216
| 0
| 0
| 15.301598
| 22.93467
| 0
| 0
| 7.972498
| 3.541643
| 21.128875
| 0.405408
| 0
| 14.966114
| 3.818794
| 0
| 0.888889
| 25
| 9
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 5
| 7
| 18
| 0
| 0
| 0
| 0
| 1.804
| 109.6273
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 1
| 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
| 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
| 16
| 0
|
C(CCCCN=C(N)N)CCCNCCCCCCCCN=C(N)N
|
3,525
| 15.188899
| 15.188899
| 0.019895
| -1.607309
| 0.061565
| 602.812
| 552.412
| 602.360739
| 238
| 0
| 0.184186
| -0.506423
| 0.506423
| 0.184186
| 0.795455
| 1.363636
| 1.909091
| 16.303737
| 9.372725
| 2.74071
| -2.612956
| 2.668933
| -2.697944
| 6.413626
| -0.178189
| 2.923191
| 2.511605
| 1,484.638962
| 33.197942
| 27.927828
| 27.927828
| 20.439643
| 15.578306
| 15.578306
| 14.028947
| 14.028947
| 9.757316
| 9.757316
| 7.121545
| 7.121545
| -3.67
| 1,424,652,968.145184
| 34.816056
| 13.133534
| 6.132143
| 262.517141
| 15.319582
| 16.74726
| 28.848759
| 0
| 0
| 0
| 14.383612
| 0
| 0
| 0
| 53.520236
| 123.446825
| 5.563451
| 5.41499
| 29.703194
| 23.1089
| 0
| 0
| 22.162877
| 100.838565
| 0
| 75.932156
| 0
| 11.499024
| 0
| 0
| 11.499024
| 0
| 32.669317
| 14.383612
| 22.162877
| 106.402016
| 70.368704
| 0
| 5.759165
| 0
| 111.9
| 50.642754
| 20.114119
| 9.589074
| 36.527067
| 19.262465
| 28.358785
| 12.132734
| 0
| 74.465675
| 12.15204
| 0
| 0
| 0
| 44.972019
| 31.76763
| -0.209885
| -3.316646
| 3.671651
| 10.398907
| 17.799656
| 0
| 0.5
| 44
| 3
| 6
| 2
| 0
| 2
| 1
| 0
| 1
| 6
| 3
| 6
| 10
| 2
| 0
| 2
| 3
| 8.9021
| 176.2304
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 9
| 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
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=CCCC1(C(CC2(C(=O)C(=C(C3=CC(=C(C=C3)O)O)O)C(=O)C1(C2=O)CC=C(C)C)CC=C(C)C)CC=C(C)C)C)C
|
3,526
| 15.199842
| 15.199842
| 0.018205
| -1.614103
| 0.048078
| 670.931
| 612.467
| 670.42334
| 266
| 0
| 0.184175
| -0.506423
| 0.506423
| 0.184175
| 0.734694
| 1.285714
| 1.816327
| 16.303746
| 9.384887
| 2.731863
| -2.599368
| 2.653102
| -2.69097
| 6.413426
| -0.175538
| 3.002044
| 2.317502
| 1,646.073504
| 36.896612
| 31.419392
| 31.419392
| 22.810834
| 17.628782
| 17.628782
| 15.691323
| 15.691323
| 10.848577
| 10.848577
| 7.520901
| 7.520901
| -3.93
| 14,338,175,456.92332
| 39.50802
| 15.73924
| 8.109904
| 293.652248
| 15.319582
| 16.74726
| 28.848759
| 0
| 0
| 0
| 14.383612
| 0
| 0
| 0
| 72.093098
| 136.288468
| 5.563451
| 5.41499
| 29.703194
| 23.1089
| 0
| 0
| 22.162877
| 120.603945
| 0
| 87.58128
| 0
| 11.499024
| 0
| 0
| 11.499024
| 0
| 32.669317
| 14.383612
| 22.162877
| 126.167396
| 82.017829
| 0
| 5.759165
| 0
| 111.9
| 50.642754
| 20.114119
| 9.589074
| 36.527067
| 6.420822
| 42.895863
| 28.852048
| 0
| 46.770726
| 52.846746
| 0
| 0
| 0
| 45.097465
| 31.889876
| 1.272312
| -3.361161
| 3.678834
| 15.000406
| 20.172267
| 0
| 0.511628
| 49
| 3
| 6
| 2
| 0
| 2
| 1
| 0
| 1
| 6
| 3
| 6
| 13
| 2
| 0
| 2
| 3
| 10.6286
| 199.2214
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 11
| 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
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=CCCC(=CCC1CC2(C(=O)C(=C(C3=CC(=C(C=C3)O)O)O)C(=O)C(C2=O)(C1(C)C)CC=C(C)C)CC=C(C)CCC=C(C)C)C)C
|
3,527
| 15.654625
| 15.654625
| 0.012042
| -1.650472
| 0.045347
| 670.931
| 612.467
| 670.42334
| 266
| 0
| 0.184186
| -0.506423
| 0.506423
| 0.184186
| 0.897959
| 1.510204
| 2.040816
| 16.303748
| 9.368401
| 2.744616
| -2.617995
| 2.674912
| -2.701505
| 6.413319
| -0.179707
| 2.995842
| 2.535729
| 1,637.320741
| 37.059749
| 31.256256
| 31.256256
| 22.744173
| 17.547214
| 17.547214
| 15.786531
| 15.786531
| 11.109905
| 11.109905
| 8.107143
| 8.107143
| -3.93
| 13,069,041,675.240486
| 39.50802
| 15.311389
| 7.635607
| 293.652248
| 15.319582
| 16.74726
| 28.848759
| 0
| 0
| 0
| 14.383612
| 0
| 0
| 6.578936
| 59.596256
| 142.206374
| 5.563451
| 5.41499
| 29.703194
| 23.1089
| 0
| 0
| 28.080784
| 113.680208
| 0
| 88.587112
| 0
| 11.499024
| 0
| 0
| 11.499024
| 0
| 32.669317
| 14.383612
| 28.080784
| 119.243659
| 83.02366
| 0
| 5.759165
| 0
| 111.9
| 50.642754
| 15.319582
| 14.383612
| 42.444973
| 32.104108
| 33.93189
| 12.132734
| 0
| 68.389655
| 25.309912
| 0
| 0
| 0
| 46.186282
| 32.23615
| 0.507105
| -3.591855
| 3.691947
| 9.827769
| 26.225935
| 0
| 0.511628
| 49
| 3
| 6
| 2
| 0
| 2
| 1
| 0
| 1
| 6
| 3
| 6
| 14
| 2
| 0
| 2
| 3
| 10.4845
| 199.1514
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 9
| 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
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=CCCC1(C(CC2(C(=O)C(=C(C3=CC(=C(C=C3)O)O)O)C(=O)C1(C2=O)CC=C(C)C)CC(CCC(=C)C)C(=C)C)CC=C(C)C)C)C
|
3,528
| 15.656767
| 15.656767
| 0.014134
| -1.64833
| 0.048081
| 670.931
| 612.467
| 670.42334
| 266
| 0
| 0.184186
| -0.506423
| 0.506423
| 0.184186
| 0.857143
| 1.44898
| 1.979592
| 16.303748
| 9.368485
| 2.744562
| -2.61783
| 2.674655
| -2.701467
| 6.413329
| -0.179661
| 2.995842
| 2.550012
| 1,648.073504
| 37.059749
| 31.419392
| 31.419392
| 22.744173
| 17.537031
| 17.537031
| 15.807926
| 15.807926
| 11.000946
| 11.000946
| 8.00053
| 8.00053
| -3.93
| 13,069,041,675.240486
| 39.50802
| 15.311389
| 7.635607
| 293.652248
| 15.319582
| 16.74726
| 28.848759
| 0
| 0
| 0
| 14.383612
| 0
| 0
| 0
| 65.672276
| 142.70929
| 5.563451
| 5.41499
| 29.703194
| 23.1089
| 0
| 0
| 28.080784
| 114.183123
| 0
| 88.084196
| 0
| 11.499024
| 0
| 0
| 11.499024
| 0
| 32.669317
| 14.383612
| 28.080784
| 119.746575
| 82.520744
| 0
| 5.759165
| 0
| 111.9
| 50.642754
| 15.319582
| 14.383612
| 42.444973
| 25.683286
| 33.93189
| 12.132734
| 0
| 75.313392
| 24.806996
| 0
| 0
| 0
| 46.192657
| 32.241357
| 0.643122
| -3.594007
| 3.697621
| 11.176367
| 24.226216
| 0
| 0.511628
| 49
| 3
| 6
| 2
| 0
| 2
| 1
| 0
| 1
| 6
| 3
| 6
| 13
| 2
| 0
| 2
| 3
| 10.4845
| 199.1514
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
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| 0
| 0
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| 10
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| 0
| 0
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| 0
| 0
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| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=CCCC1(C(CC2(C(=O)C(=C(C3=CC(=C(C=C3)O)O)O)C(=O)C1(C2=O)CC=C(C)C)CC(CC=C(C)C)C(=C)C)CC=C(C)C)C)C
|
3,529
| 15.175158
| 15.175158
| 0.01095
| -1.616074
| 0.061638
| 602.812
| 552.412
| 602.360739
| 238
| 0
| 0.184175
| -0.506423
| 0.506423
| 0.184175
| 0.909091
| 1.5
| 2.022727
| 16.303738
| 9.380258
| 2.735555
| -2.604748
| 2.658648
| -2.694662
| 6.413037
| -0.176995
| 2.914964
| 2.468323
| 1,486.638962
| 33.361078
| 27.927828
| 27.927828
| 20.327671
| 15.486554
| 15.486554
| 14.291997
| 14.291997
| 10.029259
| 10.029259
| 7.083143
| 7.083143
| -3.67
| 1,275,176,554.466065
| 34.816056
| 12.746306
| 6.002817
| 262.517141
| 15.319582
| 16.74726
| 28.848759
| 0
| 0
| 0
| 14.383612
| 0
| 0
| 0
| 60.946889
| 116.020172
| 5.563451
| 5.41499
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| 23.1089
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| 28.080784
| 94.417743
| 0
| 76.435071
| 0
| 11.499024
| 0
| 0
| 11.499024
| 0
| 32.669317
| 14.383612
| 28.080784
| 99.981194
| 70.87162
| 0
| 5.759165
| 0
| 111.9
| 50.642754
| 24.908657
| 4.794537
| 42.444973
| 12.841643
| 28.358785
| 12.132734
| 0
| 68.389655
| 18.730976
| 0
| 0
| 0
| 44.935592
| 31.748868
| -0.452913
| -3.610139
| 3.650653
| 7.787516
| 21.857089
| 0
| 0.5
| 44
| 3
| 6
| 2
| 0
| 2
| 1
| 0
| 1
| 6
| 3
| 6
| 10
| 2
| 0
| 2
| 3
| 8.758
| 176.1604
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 8
| 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
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=CCC1CC2(C(=O)C(=C(C3=CC(=C(C=C3)O)O)O)C(=O)C(C2=O)(C1(C)C)CC=C(C)C)CC(CC=C(C)C)C(=C)C)C
|
3,530
| 10.246065
| 10.246065
| 0.487269
| -0.803519
| 0.520549
| 127.143
| 118.071
| 127.063329
| 50
| 0
| 0.332052
| -0.477847
| 0.477847
| 0.332052
| 1.777778
| 2.555556
| 2.888889
| 16.365897
| 10.146763
| 2.077177
| -2.085629
| 1.989231
| -2.251243
| 5.86666
| -0.132296
| 1.900373
| 2.565103
| 151.13685
| 6.690234
| 5.054132
| 5.054132
| 4.30453
| 2.935315
| 2.935315
| 1.999967
| 1.999967
| 1.302003
| 1.302003
| 0.806611
| 0.806611
| -0.83
| 129.225339
| 6.292399
| 2.63905
| 1.536009
| 53.374145
| 10.423316
| 0
| 0
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 6.07602
| 12.965578
| 12.117861
| 0
| 9.901065
| 5.969305
| 0
| 5.316789
| 0
| 6.420822
| 13.089513
| 11.649125
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 24.165345
| 4.794537
| 0
| 6.420822
| 11.649125
| 0
| 0
| 0
| 49.33
| 5.969305
| 4.794537
| 0
| 0
| 12.117861
| 12.965578
| 0
| 6.07602
| 0
| 5.316789
| 5.106527
| 0
| 0
| 10.246065
| 11.396991
| 0.487269
| -0.803519
| 0
| 2.597685
| 1.408843
| 0
| 0.5
| 9
| 2
| 3
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 2
| 3
| 1
| 0
| 0
| 0
| 1
| -0.0093
| 33.2055
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
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| 1
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| 0
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| 0
| 0
| 0
| 0
| 0
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| 0
| 0
| 0
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| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CNCC(=C1)C(=O)O
|
3,531
| 10.335857
| 10.335857
| 0.49139
| -0.943126
| 0.315096
| 219.31
| 202.174
| 219.104148
| 82
| 0
| 0.319999
| -0.480086
| 0.480086
| 0.319999
| 1.571429
| 2.214286
| 2.714286
| 32.166491
| 10.242358
| 2.092275
| -2.04132
| 2.033399
| -2.300256
| 7.98807
| -0.13805
| 2.094155
| 3.300047
| 204.763073
| 10.974691
| 8.271402
| 9.087898
| 6.536581
| 4.363848
| 5.518548
| 2.86888
| 4.093625
| 1.487219
| 2.482846
| 0.722384
| 1.567495
| -0.75
| 871.168283
| 13.25
| 7.635042
| 7.876406
| 87.947816
| 16.573862
| 6.041841
| 0
| 0
| 0
| 5.969305
| 9.786942
| 0
| 11.761885
| 0
| 0
| 19.097412
| 12.29761
| 5.83562
| 9.901065
| 23.56681
| 0
| 0
| 16.45974
| 19.3864
| 18.050464
| 0
| 0
| 0
| 11.467335
| 0
| 0
| 11.761885
| 41.003757
| 4.794537
| 0
| 13.344559
| 4.992405
| 0
| 0
| 0
| 101.7
| 12.011146
| 4.794537
| 0
| 0
| 18.801198
| 11.505707
| 0
| 18.685622
| 0
| 4.992405
| 16.573862
| 0
| 1.635
| 14.338242
| 8.484838
| 10.657134
| 1.224334
| -0.74792
| 0.49139
| 2.416982
| 0
| 0.75
| 14
| 5
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 3
| 6
| 7
| 0
| 0
| 0
| 0
| -0.1013
| 59.7166
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
|
CC(=NCCSCCC(C(=O)O)N)N
|
3,532
| 6.070183
| 6.070183
| 0.196309
| 0.196309
| 0.748007
| 353.451
| 334.299
| 353.131031
| 128
| 0
| 0.222051
| -0.382981
| 0.382981
| 0.222051
| 0.96
| 1.72
| 2.48
| 32.16658
| 10.209958
| 2.122682
| -2.284396
| 2.356764
| -2.356012
| 7.992178
| 0.12246
| 2.6258
| 1.607974
| 893.857055
| 17.225404
| 13.682717
| 14.499213
| 12.20351
| 8.128822
| 8.945319
| 5.812705
| 6.92806
| 4.171138
| 5.239126
| 2.956448
| 3.940357
| -2.51
| 769,926.624207
| 15.985367
| 6.775988
| 3.332922
| 149.739665
| 21.104108
| 5.817863
| 0
| 5.948339
| 0
| 0
| 0
| 4.983979
| 4.983979
| 0
| 17.828252
| 36.398202
| 28.567866
| 24.116689
| 4.736863
| 40.118398
| 0
| 9.967957
| 0
| 9.790967
| 42.670521
| 42.464569
| 0
| 0
| 16.367245
| 17.453588
| 0
| 11.761885
| 36.271234
| 4.736863
| 0
| 0
| 52.255536
| 0
| 10.902925
| 0
| 90.29
| 0
| 0
| 0
| 5.948339
| 5.817863
| 46.997169
| 5.687386
| 11.761885
| 18.199101
| 39.133335
| 16.204198
| 5.406035
| 1.648441
| 12.860486
| 0.846255
| 13.74963
| 0.608843
| 14.435824
| 0
| 3.444486
| 0
| 0.222222
| 25
| 4
| 6
| 0
| 1
| 1
| 2
| 1
| 3
| 7
| 2
| 7
| 3
| 0
| 1
| 1
| 4
| 2.782
| 101.9598
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1COCCN1C2=CC=C(C=C2)SC3=CC=CC4=C3C(=NC(=N4)N)N
|
3,533
| 12.170678
| 12.170678
| 0.033576
| -0.044148
| 0.426644
| 522.962
| 512.882
| 520.812301
| 108
| 0
| 0.247914
| -0.505581
| 0.505581
| 0.247914
| 1.285714
| 1.952381
| 2.619048
| 126.912705
| 9.906988
| 2.353795
| -2.158774
| 2.363329
| -2.266597
| 14.115636
| -0.115885
| 2.722271
| 2.028027
| 701.378957
| 15.1459
| 10.608157
| 15.937649
| 9.952397
| 6.214762
| 8.879508
| 4.868533
| 7.822839
| 3.468911
| 5.397054
| 2.46304
| 4.279913
| -0.6
| 65,889.843222
| 15.301626
| 5.887683
| 2.979438
| 152.137962
| 10.423316
| 5.749512
| 0
| 5.90718
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 18.22806
| 78.222964
| 15.070846
| 14.98728
| 9.901065
| 66.433958
| 0
| 5.316789
| 5.917906
| 6.041841
| 0
| 54.022625
| 0
| 5.749512
| 5.316789
| 0
| 5.749512
| 54.450758
| 17.055548
| 4.794537
| 5.917906
| 5.563451
| 48.459173
| 0
| 6.07602
| 0
| 49.33
| 0
| 9.901065
| 0
| 23.616438
| 8.945439
| 14.716391
| 0
| 12.132734
| 18.22806
| 65.843567
| 0
| 2.309262
| 8.867567
| 12.170678
| 12.724908
| 1.595664
| 0.165757
| 3.618987
| 8.00051
| 0
| 0
| 0.133333
| 21
| 2
| 3
| 1
| 1
| 2
| 1
| 0
| 1
| 2
| 2
| 6
| 1
| 0
| 1
| 1
| 3
| 4.3039
| 98.1475
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CC2C1NC(=O)C2=CC3=CC(=C(C(=C3)Br)O)Br)I
|
3,534
| 12.516082
| 12.516082
| 0.012416
| -3.756624
| 0.342903
| 449.517
| 434.397
| 449.061631
| 154
| 0
| 0.262547
| -0.494091
| 0.494091
| 0.262547
| 1.064516
| 1.903226
| 2.677419
| 32.233289
| 10.146383
| 2.153428
| -2.066262
| 2.341202
| -2.130232
| 7.923208
| 0.457468
| 3.361284
| 1.437941
| 1,522.406325
| 21.424074
| 15.850051
| 17.483044
| 15.00997
| 9.159833
| 11.522649
| 6.648592
| 9.185763
| 4.67035
| 6.900768
| 3.209187
| 5.068434
| -3.76
| 19,964,091.219662
| 19.2182
| 7.490706
| 3.62244
| 180.562877
| 10.090506
| 5.817863
| 5.879988
| 0
| 10.023291
| 0
| 9.7145
| 18.385754
| 0
| 11.336786
| 6.066367
| 48.530937
| 17.797668
| 37.390182
| 13.524324
| 60.199472
| 0
| 14.951936
| 4.992405
| 4.895483
| 4.722095
| 71.868138
| 0
| 5.879988
| 4.722095
| 11.505249
| 5.879988
| 11.336786
| 34.690861
| 10.023291
| 0
| 5.563451
| 76.192575
| 0
| 21.119546
| 0
| 120.33
| 10.023291
| 13.524324
| 0
| 16.593335
| 11.250838
| 21.119546
| 29.666364
| 42.056975
| 12.132734
| 24.666435
| 0
| 28.419383
| 1.488658
| 15.735532
| 11.191484
| 4.492585
| 0.256666
| 14.854077
| 3.068239
| 0
| -3.756624
| 0
| 31
| 3
| 8
| 0
| 0
| 0
| 2
| 3
| 5
| 7
| 3
| 10
| 5
| 0
| 0
| 0
| 5
| 4.4296
| 121.883
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 3
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
|
C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N=CC3=C(NC4=C3C5=C(C=C4)N=CS5)O
|
3,535
| 6.048267
| 6.048267
| 0.151226
| 0.151226
| 0.736828
| 324.453
| 304.293
| 324.140868
| 118
| 0
| 0.222051
| -0.382981
| 0.382981
| 0.222051
| 0.913043
| 1.608696
| 2.26087
| 32.16658
| 9.872263
| 2.136975
| -2.187006
| 2.358121
| -2.098203
| 7.99217
| 0.589516
| 2.460233
| 1.988161
| 851.264851
| 16.61252
| 13.498828
| 14.315324
| 10.842355
| 7.44541
| 8.261906
| 6.49376
| 7.609115
| 3.678527
| 4.746515
| 2.432877
| 3.416786
| -2.27
| 136,464.208488
| 15.619049
| 5.73843
| 3.243289
| 139.872118
| 11.467335
| 5.817863
| 0
| 5.948339
| 0
| 0
| 0
| 4.983979
| 4.983979
| 0
| 50.732198
| 35.24391
| 9.790967
| 10.902925
| 0
| 34.431012
| 0
| 9.967957
| 0
| 35.977169
| 11.467335
| 48.028021
| 0
| 0
| 11.467335
| 11.766202
| 0
| 11.761885
| 9.967957
| 5.41499
| 0
| 26.334663
| 52.255536
| 0
| 10.902925
| 0
| 77.82
| 0
| 0
| 0
| 11.36333
| 5.817863
| 20.693892
| 5.563451
| 11.761885
| 18.199101
| 55.004637
| 11.467335
| 0
| 1.655625
| 10.525469
| 0.853331
| 13.960087
| 0.619066
| 14.504591
| 0
| 6.631832
| 0
| 0.222222
| 23
| 4
| 4
| 0
| 0
| 0
| 2
| 1
| 3
| 5
| 2
| 5
| 2
| 0
| 0
| 0
| 3
| 4.2429
| 97.6278
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)(C)C1=CC=C(C=C1)SC2=CC=CC3=C2C(=NC(=N3)N)N
|
3,536
| 5.773582
| 5.773582
| 0.263537
| 0.263537
| 0.821909
| 293.326
| 278.206
| 293.116427
| 110
| 0
| 0.230801
| -0.453584
| 0.453584
| 0.230801
| 1
| 1.727273
| 2.5
| 16.696722
| 9.941614
| 2.221015
| -2.106458
| 2.363053
| -2.066486
| 6.150637
| 0.173632
| 2.892726
| 1.900471
| 807.398918
| 15.104084
| 12.166589
| 12.166589
| 10.70351
| 7.104662
| 7.104662
| 5.445283
| 5.445283
| 3.804652
| 3.804652
| 2.705193
| 2.705193
| -2.82
| 191,336.469054
| 12.885856
| 4.874021
| 2.108979
| 127.629308
| 15.207393
| 5.711685
| 11.499024
| 6.792942
| 0
| 0
| 0
| 0
| 5.101408
| 5.101408
| 12.132734
| 36.752657
| 28.946796
| 0
| 9.473726
| 17.110756
| 0
| 0
| 10.202815
| 13.344559
| 12.52661
| 53.088557
| 0
| 11.499024
| 15.207393
| 5.687386
| 11.499024
| 0
| 18.216312
| 6.420822
| 0
| 23.614092
| 46.601017
| 0
| 0
| 0
| 69.2
| 0
| 0
| 0
| 6.792942
| 0
| 51.720956
| 0
| 0
| 43.32194
| 10.202815
| 15.207393
| 10.979635
| 0
| 0
| 8.751884
| 11.426578
| 1.533846
| 11.657883
| 0.743994
| 2.239514
| 0
| 0.176471
| 22
| 2
| 5
| 0
| 2
| 2
| 2
| 0
| 2
| 5
| 1
| 5
| 1
| 0
| 0
| 0
| 4
| 2.7669
| 85.8714
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=NN=C(C2=CC3=C(C=C2C1)OCO3)C4=CC=C(C=C4)N
|
3,537
| 5.78551
| 5.78551
| 0.255003
| 0.255003
| 0.792018
| 295.342
| 278.206
| 295.132077
| 112
| 0
| 0.230801
| -0.453584
| 0.453584
| 0.230801
| 1.136364
| 1.863636
| 2.636364
| 16.696724
| 9.938513
| 2.232727
| -2.109496
| 2.363646
| -2.214785
| 6.138807
| 0.17362
| 2.892726
| 1.870944
| 753.244522
| 15.104084
| 12.296726
| 12.296726
| 10.70351
| 7.325382
| 7.325382
| 5.679306
| 5.679306
| 3.960496
| 3.960496
| 2.844915
| 2.844915
| -2.69
| 191,336.469054
| 13.006481
| 4.944623
| 2.147116
| 128.283847
| 20.633185
| 0
| 11.499024
| 6.792942
| 0
| 0
| 0
| 0
| 5.101408
| 0
| 12.132734
| 43.173479
| 22.85613
| 5.711685
| 9.473726
| 11.399071
| 0
| 5.425791
| 5.101408
| 19.3864
| 12.52661
| 53.088557
| 0
| 11.499024
| 20.633185
| 5.687386
| 11.499024
| 0
| 18.546468
| 6.420822
| 0
| 23.614092
| 41.49961
| 0
| 0
| 0
| 68.87
| 0
| 0
| 0
| 12.834783
| 0
| 40.44582
| 5.563451
| 0
| 30.331835
| 23.517303
| 15.207393
| 11.016105
| 0
| 0
| 4.600417
| 13.936407
| 1.584217
| 12.086954
| 0.882883
| 2.393018
| 0
| 0.235294
| 22
| 3
| 5
| 0
| 2
| 2
| 2
| 0
| 2
| 5
| 2
| 5
| 1
| 0
| 0
| 0
| 4
| 2.2841
| 85.3601
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1CC2=CC3=C(C=C2C(=NN1)C4=CC=C(C=C4)N)OCO3
|
3,538
| 12.161683
| 12.161683
| 0.290281
| -3.476898
| 0.781978
| 265.338
| 250.218
| 265.088498
| 96
| 0
| 0.240726
| -0.318449
| 0.318449
| 0.240726
| 1.222222
| 2.055556
| 2.833333
| 32.233271
| 10.168345
| 2.155408
| -2.085434
| 2.209352
| -2.301333
| 7.893359
| 0.580212
| 2.380098
| 2.41025
| 635.317511
| 13.010225
| 10.050274
| 10.86677
| 8.648995
| 5.619787
| 7.10295
| 3.854287
| 5.589662
| 2.597333
| 4.116522
| 1.715311
| 2.974732
| -1.5
| 13,180.983112
| 12.944082
| 5.429196
| 2.663265
| 106.288042
| 5.316789
| 0
| 0
| 10.023291
| 0
| 0
| 4.983979
| 13.139892
| 0
| 0
| 12.132734
| 19.180406
| 36.255648
| 4.895483
| 8.417797
| 20.79574
| 0
| 15.022862
| 0
| 4.895483
| 20.137185
| 36.659155
| 0
| 0
| 10.038883
| 0
| 0
| 0
| 33.53896
| 10.023291
| 0
| 0
| 41.554639
| 0
| 10.772448
| 0
| 71.09
| 10.023291
| 8.417797
| 0
| 0
| 23.371221
| 5.386224
| 0
| 37.64046
| 6.066367
| 15.022862
| 0
| 26.881032
| 0
| 4.276514
| 4.390532
| 0
| 0
| 6.872627
| 3.246928
| 0.950254
| -1.70122
| 0.25
| 18
| 2
| 5
| 0
| 0
| 0
| 1
| 1
| 2
| 4
| 2
| 6
| 5
| 0
| 0
| 0
| 2
| 0.7325
| 70.8582
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CNCCNS(=O)(=O)C1=CC=CC2=C1C=CN=C2
|
3,539
| 12.570404
| 12.570404
| 0.275495
| -3.566934
| 0.519347
| 446.37
| 426.21
| 445.04596
| 140
| 0
| 0.240726
| -0.311966
| 0.311966
| 0.240726
| 1.037037
| 1.851852
| 2.666667
| 79.918731
| 10.168344
| 2.157143
| -2.092374
| 2.210635
| -2.316003
| 9.102999
| 0.579026
| 2.678741
| 1.486225
| 1,029.285997
| 19.114673
| 14.599447
| 17.00194
| 13.06048
| 8.513946
| 10.790108
| 5.908778
| 8.559829
| 3.966604
| 6.01446
| 2.632995
| 4.156748
| -2.06
| 1,377,365.659771
| 19.694709
| 9.232455
| 5.460286
| 167.252965
| 5.316789
| 0
| 0
| 10.023291
| 0
| 0
| 4.983979
| 13.139892
| 0
| 0
| 52.347452
| 29.82892
| 47.273124
| 4.895483
| 8.417797
| 42.801704
| 0
| 15.022862
| 0
| 4.895483
| 19.634269
| 77.036815
| 0
| 0
| 10.038883
| 0
| 0
| 15.929944
| 33.036045
| 10.023291
| 0
| 5.563451
| 76.368847
| 0
| 16.848469
| 0
| 71.09
| 10.023291
| 8.417797
| 0
| 4.895483
| 25.020493
| 15.422395
| 0
| 30.592788
| 42.483876
| 30.952806
| 0
| 28.831712
| 3.406168
| 4.307611
| 4.669273
| 1.116804
| 0
| 14.928387
| 7.289234
| 1.517744
| -3.566934
| 0.15
| 27
| 2
| 5
| 0
| 0
| 0
| 2
| 1
| 3
| 4
| 2
| 7
| 8
| 0
| 0
| 0
| 3
| 3.5786
| 112.9772
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
|
C1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)NCCNCC=CC3=CC=C(C=C3)Br
|
3,540
| 12.889364
| 12.889364
| 0.036256
| -3.472269
| 0.90341
| 291.376
| 274.24
| 291.104148
| 106
| 0
| 0.243521
| -0.313835
| 0.313835
| 0.243521
| 1.35
| 2.2
| 3
| 32.233428
| 10.168204
| 2.312975
| -2.32641
| 2.261058
| -2.515892
| 7.889898
| 0.283843
| 2.466246
| 2.137974
| 724.781365
| 14.164926
| 11.281944
| 12.098441
| 9.60419
| 6.658262
| 8.098325
| 5.021861
| 6.880838
| 3.667706
| 5.739439
| 2.623572
| 4.470531
| -1.5
| 45,916.573653
| 13.481559
| 5.121607
| 2.194671
| 118.222067
| 5.316789
| 0
| 0
| 10.023291
| 0
| 0
| 4.983979
| 8.417797
| 4.305216
| 0
| 12.132734
| 19.056471
| 48.842246
| 4.895483
| 8.417797
| 20.79574
| 0
| 14.605983
| 0
| 17.861062
| 19.634269
| 36.659155
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 43.383102
| 10.023291
| 0
| 6.923737
| 41.554639
| 0
| 10.772448
| 0
| 62.3
| 10.023291
| 8.417797
| 0
| 6.041841
| 24.529753
| 10.772448
| 0
| 34.898004
| 12.990104
| 10.300767
| 0
| 27.360774
| 0
| 4.411884
| 4.782797
| 0
| 0
| 7.040928
| 3.317542
| 3.808344
| -3.472269
| 0.357143
| 20
| 1
| 5
| 0
| 1
| 1
| 1
| 1
| 2
| 4
| 1
| 6
| 2
| 0
| 1
| 1
| 3
| 1.2172
| 77.9665
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1CNCCN1S(=O)(=O)C2=CC=CC3=C2C=CN=C3
|
3,541
| 6.078842
| 6.078842
| 0.331803
| 0.331803
| 0.568004
| 405.55
| 374.302
| 405.264094
| 158
| 0
| 0.226504
| -0.363963
| 0.363963
| 0.226504
| 0.966667
| 1.733333
| 2.5
| 15.223791
| 9.918385
| 2.233765
| -2.265607
| 2.330603
| -2.328806
| 5.840466
| 0.409612
| 3.440563
| 1.44659
| 969.885232
| 20.338288
| 17.426318
| 17.426318
| 14.759153
| 11.305526
| 11.305526
| 8.753347
| 8.753347
| 6.547354
| 6.547354
| 4.781743
| 4.781743
| -2.67
| 17,146,666.613709
| 19.302811
| 8.596581
| 4.119578
| 177.055496
| 20.934344
| 0
| 16.981741
| 5.948339
| 0
| 0
| 0
| 4.983979
| 9.967957
| 0
| 43.173479
| 44.088381
| 24.670279
| 6.32732
| 0
| 22.93008
| 0
| 19.519035
| 5.733667
| 76.036852
| 10.633577
| 42.222607
| 0
| 0
| 16.367245
| 11.766202
| 0
| 0
| 31.602717
| 6.544756
| 0
| 62.971865
| 36.659155
| 0
| 11.163878
| 0
| 93.68
| 0
| 0
| 0
| 0
| 30.618618
| 42.665027
| 31.246738
| 0
| 12.393687
| 39.466145
| 20.685603
| 2.263566
| 0
| 14.448636
| 7.086459
| 9.085124
| 1.494343
| 11.593198
| 11.152716
| 0.70929
| 0
| 0.521739
| 30
| 4
| 7
| 2
| 0
| 2
| 1
| 2
| 3
| 7
| 3
| 7
| 6
| 2
| 0
| 2
| 5
| 4.2353
| 120.4508
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CCC(C1)N2C=NC3=C(N=C(N=C32)NC4CCC(CC4)N)NCC5=CC=CC=C5
|
3,542
| 12.017975
| 12.017975
| 0.225997
| -3.506806
| 0.826938
| 251.311
| 238.207
| 251.072848
| 90
| 0
| 0.240726
| -0.329169
| 0.329169
| 0.240726
| 1.294118
| 2.117647
| 2.882353
| 32.233271
| 10.168345
| 2.153606
| -2.077852
| 2.209137
| -2.288011
| 7.893357
| 0.582871
| 2.355161
| 2.554624
| 620.154078
| 12.303119
| 9.127624
| 9.94412
| 8.148995
| 5.174482
| 6.657645
| 3.539409
| 5.274784
| 2.36667
| 3.88586
| 1.598206
| 2.873415
| -1.5
| 8,101.75473
| 11.970156
| 4.785197
| 2.435501
| 99.713129
| 5.733667
| 0
| 0
| 10.023291
| 0
| 0
| 4.983979
| 13.139892
| 0
| 0
| 12.132734
| 12.132734
| 36.255648
| 4.895483
| 8.417797
| 20.79574
| 0
| 9.706073
| 5.733667
| 4.895483
| 13.089513
| 36.659155
| 0
| 0
| 10.455762
| 0
| 0
| 0
| 26.491288
| 10.023291
| 0
| 0
| 41.554639
| 0
| 10.772448
| 0
| 85.08
| 10.023291
| 8.417797
| 0
| 17.984996
| 5.386224
| 5.386224
| 0
| 30.592788
| 6.066367
| 9.706073
| 5.733667
| 26.479867
| 0
| 4.218386
| 1.453838
| 5.289477
| 0
| 6.776621
| 3.209891
| 0.495393
| -3.506806
| 0.181818
| 17
| 3
| 5
| 0
| 0
| 0
| 1
| 1
| 2
| 4
| 2
| 6
| 4
| 0
| 0
| 0
| 2
| 0.4718
| 65.9859
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)NCCN
|
3,543
| 12.678947
| 12.678947
| 0.369722
| -3.423079
| 0.882915
| 277.349
| 262.229
| 277.088498
| 100
| 0
| 0.243276
| -0.314107
| 0.314107
| 0.243276
| 1.157895
| 1.947368
| 2.736842
| 32.233427
| 10.168302
| 2.265962
| -2.26576
| 2.246317
| -2.45831
| 7.88967
| 0.360305
| 2.473288
| 2.124942
| 688.605476
| 13.294682
| 10.411701
| 11.228197
| 9.193507
| 6.230692
| 7.670756
| 4.507045
| 6.413402
| 3.334522
| 5.291316
| 2.341531
| 3.997328
| -1.5
| 32,350.612492
| 12.529586
| 4.880425
| 2.223442
| 111.857125
| 5.316789
| 0
| 0
| 10.023291
| 0
| 0
| 4.983979
| 8.417797
| 4.305216
| 0
| 12.132734
| 12.132734
| 49.345161
| 4.895483
| 8.417797
| 20.79574
| 0
| 14.605983
| 0
| 4.895483
| 26.179026
| 36.659155
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 43.886017
| 10.023291
| 0
| 0
| 41.554639
| 0
| 10.772448
| 0
| 62.3
| 10.023291
| 8.417797
| 0
| 0
| 31.074509
| 10.772448
| 0
| 34.898004
| 6.066367
| 10.300767
| 0
| 26.898274
| 0
| 4.399851
| 4.737794
| 0
| 0
| 7.057857
| 3.310739
| 2.435231
| -3.423079
| 0.307692
| 19
| 1
| 5
| 0
| 1
| 1
| 1
| 1
| 2
| 4
| 1
| 6
| 2
| 0
| 1
| 1
| 3
| 0.8287
| 73.3715
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CN(CCN1)S(=O)(=O)C2=CC=CC3=C2C=CN=C3
|
3,544
| 12.248347
| 12.248347
| 0.069043
| -3.613489
| 0.399502
| 293.352
| 278.232
| 293.094646
| 106
| 0
| 0.240745
| -0.370152
| 0.370152
| 0.240745
| 1.3
| 2.1
| 2.85
| 32.233271
| 10.168345
| 2.157148
| -2.080718
| 2.2098
| -2.285542
| 7.893363
| 0.582892
| 2.426327
| 2.258569
| 733.101022
| 14.587576
| 10.652188
| 11.468684
| 9.504837
| 5.883418
| 7.366581
| 4.05732
| 5.792695
| 2.628514
| 4.147703
| 1.769925
| 3.01857
| -2.19
| 30,130.126035
| 14.224
| 5.845718
| 3.221288
| 116.313284
| 11.467335
| 0
| 5.959555
| 10.023291
| 0
| 0
| 9.976383
| 13.139892
| 0
| 0
| 12.132734
| 12.132734
| 29.710892
| 11.44024
| 8.417797
| 26.755294
| 0
| 9.706073
| 16.45974
| 4.895483
| 13.089513
| 36.659155
| 0
| 0
| 16.18943
| 0
| 0
| 0
| 32.450843
| 10.023291
| 0
| 0
| 46.547044
| 0
| 10.772448
| 0
| 123.46
| 10.023291
| 8.417797
| 0
| 23.944551
| 5.386224
| 5.386224
| 0
| 36.659155
| 0
| 14.698478
| 11.467335
| 26.953109
| 0
| 7.899292
| 1.385591
| 10.342714
| -0.069043
| 6.694956
| 3.175134
| 0.315069
| -3.613489
| 0.166667
| 20
| 5
| 7
| 0
| 0
| 0
| 1
| 1
| 2
| 4
| 3
| 8
| 5
| 0
| 0
| 0
| 2
| -0.2135
| 77.6083
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 1
| 2
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 0
|
C1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)NCCN=C(N)N
|
3,545
| 12.831725
| 12.831725
| 0.374352
| -3.446412
| 0.903457
| 291.376
| 274.24
| 291.104148
| 106
| 0
| 0.243232
| -0.31537
| 0.31537
| 0.243232
| 1.15
| 2.05
| 2.95
| 32.233427
| 10.168311
| 2.259759
| -2.201172
| 2.24849
| -2.338414
| 7.889647
| 0.432319
| 2.759566
| 2.085841
| 701.935726
| 14.001789
| 11.118808
| 11.935304
| 9.693507
| 6.730692
| 8.170756
| 4.860599
| 6.766956
| 3.557609
| 5.514403
| 2.518183
| 4.211793
| -1.5
| 56,228.921022
| 13.481559
| 5.47472
| 2.416781
| 118.222067
| 5.316789
| 0
| 0
| 10.023291
| 0
| 0
| 4.983979
| 8.417797
| 4.305216
| 0
| 12.132734
| 25.098312
| 42.800405
| 4.895483
| 8.417797
| 20.79574
| 0
| 14.605983
| 0
| 11.316305
| 26.179026
| 36.659155
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 43.886017
| 10.023291
| 0
| 6.420822
| 41.554639
| 0
| 10.772448
| 0
| 62.3
| 10.023291
| 8.417797
| 0
| 0
| 24.529753
| 23.738026
| 0
| 34.898004
| 6.066367
| 10.300767
| 0
| 27.235079
| 0
| 4.419481
| 4.806299
| 0
| 0
| 7.089859
| 4.161926
| 2.650435
| -3.446412
| 0.357143
| 20
| 1
| 5
| 0
| 1
| 1
| 1
| 1
| 2
| 4
| 1
| 6
| 2
| 0
| 1
| 1
| 3
| 1.2188
| 77.9885
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CN=C3
|
3,546
| 4.196537
| 4.196537
| 0.748857
| 0.748857
| 0.892548
| 258.39
| 240.246
| 258.11907
| 94
| 0
| 0.034624
| -0.316691
| 0.316691
| 0.034624
| 1.166667
| 2.166667
| 3.166667
| 32.166664
| 10.166132
| 2.138231
| -2.141634
| 2.334059
| -2.139209
| 7.997277
| 0.702776
| 2.679039
| 1.848536
| 513.387458
| 12.208896
| 10.432448
| 11.248944
| 8.932653
| 6.634528
| 7.514181
| 4.773723
| 6.115918
| 3.457112
| 4.871779
| 2.480128
| 3.829459
| -1.06
| 26,351.029995
| 11.998587
| 5.720008
| 2.675648
| 112.189509
| 5.316789
| 0
| 0
| 0
| 0
| 0
| 4.983979
| 0
| 0
| 11.761885
| 12.132734
| 49.870936
| 27.925333
| 0
| 0
| 22.534333
| 0
| 10.300767
| 0
| 29.407886
| 13.089513
| 36.659155
| 0
| 0
| 5.316789
| 0
| 0
| 11.761885
| 23.323429
| 0
| 0
| 19.262465
| 41.554639
| 0
| 10.772448
| 0
| 24.92
| 0
| 0
| 0
| 0
| 0
| 11.794694
| 41.475153
| 0
| 24.155572
| 34.566235
| 0
| 0
| 2.039583
| 5.600981
| 6.812679
| 0
| 0
| 8.653053
| 7.726535
| 2.333835
| 0
| 0.4
| 18
| 1
| 2
| 0
| 1
| 1
| 1
| 1
| 2
| 3
| 1
| 3
| 2
| 0
| 1
| 1
| 3
| 3.469
| 78.1087
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CC(CCNC1)SC2=CC=CC3=C2C=CN=C3
|
3,547
| 12.401168
| 12.401168
| 0.062914
| -1.268652
| 0.743429
| 409.236
| 392.1
| 408.032084
| 132
| 0
| 0.339613
| -0.464981
| 0.464981
| 0.339613
| 1.36
| 2.04
| 2.64
| 79.918731
| 9.79072
| 2.429083
| -2.295146
| 2.438187
| -2.334629
| 9.103004
| -0.146368
| 2.560196
| 2.628259
| 768.791979
| 18.560113
| 13.744735
| 15.330731
| 11.938289
| 7.643641
| 8.436639
| 5.119096
| 6.034771
| 3.611566
| 4.104817
| 2.615501
| 2.994293
| -2.53
| 304,555.838496
| 18.803599
| 8.030754
| 3.768935
| 153.01403
| 19.944256
| 11.322616
| 5.917906
| 5.8831
| 0
| 11.938611
| 4.794537
| 4.794537
| 5.261892
| 0
| 15.929944
| 32.046576
| 10.036171
| 25.200891
| 23.799663
| 27.868554
| 5.261892
| 0
| 11.651574
| 19.76538
| 13.213764
| 39.691476
| 0
| 11.818733
| 10.47053
| 0
| 5.749512
| 15.929944
| 25.152375
| 19.0628
| 17.249019
| 25.328832
| 34.128025
| 0
| 0
| 0
| 111.64
| 23.774423
| 14.850966
| 0
| 24.669968
| 15.785683
| 0
| 0
| 32.046576
| 6.069221
| 15.929944
| 19.944256
| 16.222744
| 3.341425
| 24.68935
| 9.567034
| 6.31848
| -3.525072
| 6.963303
| 0
| 3.50607
| 0
| 0.352941
| 25
| 2
| 7
| 0
| 1
| 1
| 1
| 0
| 1
| 7
| 1
| 8
| 5
| 0
| 0
| 0
| 2
| 2.36138
| 91.0934
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 2
| 3
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCOC(=O)C1=C(OC2=C(C1C(C#N)C(=O)OCC)C=C(C=C2)Br)N
|
3,548
| 12.107613
| 12.107613
| 0
| -2.008815
| 0.268905
| 907.124
| 827.492
| 906.531666
| 358
| 0
| 1
| -0.549659
| 1
| 0.549659
| 0.761905
| 1.444444
| 2.079365
| null | null | null | null | null | null | null | null | 3.935128
| 0.000007
| 1,540.798737
| 45.266491
| 40.612621
| 42.612621
| 29.104231
| 23.700968
| 23.700968
| 20.981504
| 20.981504
| 16.836964
| 16.836964
| 12.848525
| 12.848525
| -0.05
| 24,129,812,791,608.91
| 52.323819
| 20.119962
| 9.902087
| 397.692391
| 72.219612
| 6.103966
| 23.65136
| 0
| 0
| 29.557286
| 0
| 0
| 0
| 0
| 48.46616
| 58.793226
| 82.571515
| 78.662587
| 101.776898
| 5.969305
| 0
| 0
| 41.425342
| 229.524774
| 21.329393
| 0
| 0
| 0
| 34.663813
| 0
| 0
| 0
| 140.01176
| 56.90003
| 41.425342
| 127.024767
| 0
| 0
| 0
| 0
| 182.12
| 71.473394
| 20.114119
| 0
| 107.978547
| 32.104108
| 25.683286
| 6.923737
| 35.176867
| 20.771212
| 27.694949
| 52.105492
| 72.404569
| 0
| 12.107613
| 34.965889
| -0.855313
| -7.822763
| 0
| 2.011725
| 19.521016
| 5.000597
| 0.978723
| 63
| 2
| 15
| 0
| 7
| 7
| 0
| 0
| 0
| 15
| 2
| 16
| 12
| 0
| 7
| 7
| 7
| 1.4924
| 222.0426
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 11
| 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
|
CC1CC(C(OC1C2CCC(O2)C3CC(C(O3)C4(CC(C5(O4)C(C(CC(O5)CC6C(C(C(C(O6)(C(C)C(=O)[O-])O)C)OC)C)OC)C)C)C)OC7CCC(C(O7)C)OC)(C)O)C.[Na+]
|
3,549
| 12.218724
| 12.218724
| 0.001516
| -1.946315
| 0.213331
| 885.142
| 804.502
| 884.549722
| 358
| 0
| 0.311211
| -0.480885
| 0.480885
| 0.311211
| 0.741935
| 1.435484
| 2.080645
| 16.74448
| 9.738305
| 2.659183
| -2.530111
| 2.563773
| -2.628803
| 5.70436
| -0.36593
| 3.935128
| 1.121933
| 1,533.390273
| 45.266491
| 39.651587
| 39.651587
| 29.104231
| 23.720451
| 23.720451
| 21.000706
| 21.000706
| 16.853836
| 16.853836
| 12.856584
| 12.856584
| -1.05
| 24,129,812,791,608.89
| 48.870966
| 18.559013
| 8.922975
| 369.278991
| 67.425075
| 12.021872
| 23.65136
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 41.542423
| 65.716963
| 76.602209
| 72.744681
| 72.219612
| 5.969305
| 0
| 0
| 41.425342
| 229.524774
| 21.329393
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 145.118288
| 56.90003
| 41.425342
| 127.024767
| 0
| 0
| 0
| 0
| 179.29
| 71.473394
| 20.114119
| 0
| 78.421261
| 32.104108
| 25.683286
| 6.923737
| 35.176867
| 20.771212
| 27.694949
| 52.105492
| 72.515319
| 0
| 12.218724
| 32.884489
| -0.848369
| -7.305381
| 0
| 2.187399
| 19.655719
| 5.025434
| 0.978723
| 62
| 3
| 15
| 0
| 7
| 7
| 0
| 0
| 0
| 14
| 3
| 15
| 12
| 0
| 7
| 7
| 7
| 5.8231
| 224.6714
| 1
| 2
| 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
| 11
| 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
|
CC1CC(C(OC1C2CCC(O2)C3CC(C(O3)C4(CC(C5(O4)C(C(CC(O5)CC6C(C(C(C(O6)(C(C)C(=O)O)O)C)OC)C)OC)C)C)C)OC7CCC(C(O7)C)OC)(C)O)C
|
3,550
| 11.327709
| 11.327709
| 0.016641
| -3.948092
| 0.847769
| 270.093
| 265.053
| 268.931634
| 82
| 0
| 0.33518
| -0.477639
| 0.477639
| 0.33518
| 1.2
| 1.666667
| 2
| 35.5482
| 10.212245
| 2.207446
| -2.05186
| 2.193328
| -2.120525
| 7.905659
| 0.069651
| 2.172959
| 3.154954
| 468.268482
| 11.637828
| 7.09275
| 9.421105
| 6.853078
| 3.557192
| 5.673378
| 2.506497
| 5.54324
| 1.58082
| 3.902255
| 0.849164
| 1.96664
| -0.82
| 1,660.140589
| 12.250522
| 4.358711
| 2.59829
| 96.102585
| 5.106527
| 0
| 0
| 0
| 10.023291
| 5.969305
| 0
| 13.212334
| 0
| 0
| 0
| 27.608802
| 23.553336
| 10.458935
| 18.318862
| 39.545933
| 0
| 3.343334
| 0
| 4.895483
| 0
| 29.82892
| 0
| 0
| 0
| 0
| 0
| 23.553336
| 22.836964
| 10.023291
| 0
| 10.357989
| 29.160952
| 0
| 0
| 0
| 74.68
| 15.992596
| 13.212334
| 0
| 13.802269
| 0
| 24.265468
| 0
| 0
| 0
| 0
| 28.659864
| 22.672059
| 10.201526
| 10.30092
| 8.575705
| -0.023477
| -1.145786
| 4.506034
| 0
| 0
| -3.948092
| 0
| 15
| 1
| 5
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 1
| 8
| 3
| 0
| 0
| 0
| 1
| 1.6831
| 54.1321
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CC=C1C(=O)O)S(=O)(=O)N(Cl)Cl
|
3,551
| 17.207658
| 17.207658
| 0.037736
| -1.859804
| 0.640668
| 454.966
| 422.71
| 454.19223
| 172
| 0
| 0.182199
| -0.389725
| 0.389725
| 0.182199
| 1.258065
| 1.967742
| 2.645161
| 35.495664
| 9.435234
| 2.795258
| -2.632622
| 2.723234
| -2.698383
| 6.287216
| -0.250117
| 3.093725
| 1.627938
| 887.195436
| 22.61252
| 18.672635
| 19.428563
| 14.354792
| 11.43691
| 11.971432
| 11.261641
| 11.528902
| 9.570088
| 9.812828
| 8.267688
| 8.46621
| -0.82
| 7,459,632.671229
| 21.9961
| 6.398275
| 2.430339
| 187.227331
| 14.580253
| 5.66876
| 22.954652
| 0
| 0
| 0
| 9.589074
| 4.390415
| 0
| 11.60094
| 19.420579
| 57.945509
| 23.168709
| 18.087936
| 28.559743
| 23.16743
| 0
| 0
| 22.665793
| 95.484733
| 5.880003
| 11.649125
| 0
| 0
| 0
| 4.390415
| 0
| 11.60094
| 51.817875
| 19.0628
| 22.665793
| 66.219879
| 11.649125
| 0
| 0
| 0
| 72.83
| 46.012742
| 14.695602
| 4.390415
| 29.785221
| 32.104108
| 5.573105
| 0
| 19.923495
| 13.847474
| 0
| 21.074666
| 29.742309
| 6.046731
| 25.318982
| 11.437129
| -3.998563
| -2.015862
| 0
| 2.279325
| 7.384394
| 0
| 0.833333
| 31
| 1
| 5
| 4
| 1
| 5
| 0
| 0
| 0
| 5
| 1
| 7
| 2
| 3
| 1
| 4
| 5
| 3.8893
| 112.3268
| 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
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1(OC2CC3C4CCC5=CC(=O)CCC5(C4(C(CC3(C2(O1)C(=O)CCl)C)O)F)C)C
|
3,552
| 14.237916
| 14.237916
| 0.137041
| -0.878096
| 0.365964
| 784.043
| 734.651
| 783.290645
| 286
| 0
| 0.270912
| -0.34473
| 0.34473
| 0.270912
| 0.679245
| 1.188679
| 1.773585
| 32.167661
| 10.05103
| 2.449388
| -2.335951
| 2.285768
| -2.582458
| 7.982981
| -0.147735
| 4.000648
| 1.362532
| 1,659.84712
| 37.484188
| 30.290787
| 32.740277
| 25.693111
| 18.50021
| 22.167557
| 14.041026
| 16.901904
| 10.589124
| 12.835434
| 7.841128
| 9.633634
| -3.63
| 907,736,151,799.3794
| 39.074788
| 18.131664
| 9.021617
| 322.688003
| 30.650095
| 40.910756
| 0
| 29.535899
| 5.90718
| 0
| 28.767223
| 4.983979
| 23.52377
| 11.336786
| 30.331835
| 87.368092
| 25.014332
| 6.041841
| 28.767223
| 70.303634
| 0
| 35.634074
| 0
| 94.03844
| 43.651515
| 51.976901
| 0
| 0
| 15.950366
| 0
| 0
| 34.860556
| 128.987505
| 30.393508
| 0
| 78.467954
| 35.711898
| 0
| 0
| 0
| 161.12
| 48.065404
| 28.767223
| 0
| 29.322647
| 93.934995
| 5.563451
| 11.336786
| 43.603562
| 42.843374
| 20.934344
| 0
| 0
| 4.371213
| 93.790415
| 11.219932
| 1.097334
| -0.939926
| 5.066346
| 8.273141
| 1.121545
| 0
| 0.594595
| 53
| 3
| 13
| 0
| 4
| 4
| 1
| 1
| 2
| 10
| 3
| 16
| 8
| 0
| 3
| 3
| 6
| 2.6191
| 206.5316
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 6
| 6
| 0
| 0
| 0
| 4
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
|
CSCCC1C(=O)N2CCCC2C(=O)NC(C3=NC(=CS3)C(=O)NC(C(=O)N4CCCC4C(=O)N5CCCC5C(=O)N1)CCSC)CC6=CC=CC=C6
|
3,553
| 14.240632
| 14.240632
| 0.066179
| -1.252616
| 0.358406
| 800.042
| 750.65
| 799.28556
| 292
| 0
| 0.270913
| -0.34473
| 0.34473
| 0.270913
| 0.759259
| 1.314815
| 1.925926
| 32.197169
| 10.05103
| 2.449994
| -2.335871
| 2.28491
| -2.582723
| 7.981044
| -0.147736
| 4.001168
| 1.368852
| 1,742.667149
| 38.354431
| 30.699035
| 33.148525
| 26.048953
| 18.666877
| 22.667557
| 14.325544
| 17.755458
| 10.672458
| 13.085434
| 7.889241
| 9.777972
| -3.83
| 1,257,797,253,307.0586
| 39.850938
| 18.202549
| 9.159985
| 325.939148
| 30.650095
| 40.910756
| 0
| 29.535899
| 5.90718
| 0
| 32.976122
| 4.983979
| 11.761885
| 11.336786
| 30.331835
| 75.359469
| 47.822524
| 6.041841
| 32.976122
| 69.341318
| 0
| 35.634074
| 0
| 94.03844
| 43.651515
| 51.976901
| 0
| 0
| 15.950366
| 0
| 0
| 23.098671
| 133.196404
| 41.193077
| 0
| 78.467954
| 35.711898
| 0
| 0
| 0
| 178.19
| 64.772153
| 32.976122
| 0
| 35.589142
| 81.76132
| 5.563451
| 27.392375
| 22.041857
| 36.587605
| 20.934344
| 0
| 12.168259
| 2.753956
| 93.651523
| 10.972825
| 0.999158
| -1.768781
| 4.570959
| 7.303638
| 0.989967
| -1.252616
| 0.594595
| 54
| 3
| 14
| 0
| 4
| 4
| 1
| 1
| 2
| 10
| 3
| 17
| 8
| 0
| 3
| 3
| 6
| 1.6346
| 207.083
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 6
| 6
| 0
| 0
| 0
| 4
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
|
CSCCC1C(=O)N2CCCC2C(=O)NC(C3=NC(=CS3)C(=O)NC(C(=O)N4CCCC4C(=O)N5CCCC5C(=O)N1)CCS(=O)C)CC6=CC=CC=C6
|
3,554
| 11.929953
| 11.929953
| 0.026936
| -5.346343
| 0.230693
| 685.9
| 636.508
| 685.240261
| 258
| 0
| 0.217498
| -0.725511
| 0.725511
| 0.217498
| 0.704545
| 1.227273
| 1.772727
| 32.25474
| 9.432332
| 2.643227
| -2.632313
| 2.687712
| -2.617026
| 7.808999
| -0.183739
| 3.172149
| 1.659839
| 1,374.040889
| 33.258784
| 26.761188
| 29.210678
| 19.839738
| 15.761439
| 19.761439
| 15.8435
| 18.87034
| 12.644398
| 14.093087
| 10.137962
| 11.653366
| -0.39
| 977,903,639.565159
| 36.44609
| 12.248181
| 7.831036
| 263.787861
| 13.65825
| 12.207933
| 0
| 31.197002
| 0
| 0
| 12.549256
| 25.253391
| 0
| 0
| 54.886982
| 109.036887
| 0
| 6.103966
| 51.460897
| 31.197002
| 0
| 0
| 57.670314
| 124.565454
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 57.22354
| 43.746258
| 57.670314
| 106.253555
| 0
| 0
| 0
| 0
| 199.29
| 60.841797
| 38.911641
| 0
| 47.846164
| 17.753718
| 38.52493
| 0
| 0
| 6.923737
| 45.725509
| 8.366171
| 119.853248
| 0
| 0
| 0
| -0.700437
| 0.808871
| 0
| 1.148294
| 15.555086
| -15.83173
| 1
| 44
| 0
| 12
| 4
| 0
| 4
| 0
| 0
| 0
| 12
| 0
| 15
| 10
| 4
| 0
| 4
| 4
| 4.4998
| 156.7106
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(CCC(C)C(C)(C)C)C1CCC2C1(CCC3C2CC(C4C3(CC(C(C4)OS(=O)(=O)[O-])OS(=O)(=O)[O-])C)OS(=O)(=O)[O-])C
|
3,555
| 12.059329
| 12.059329
| 0.001967
| -5.06359
| 0.243752
| 688.924
| 636.508
| 688.26209
| 258
| 0
| 0.397213
| -0.26352
| 0.397213
| 0.26352
| 0.704545
| 1.227273
| 1.772727
| 32.25474
| 9.432332
| 2.646997
| -2.62891
| 2.687737
| -2.61689
| 7.80989
| -0.183541
| 3.172149
| 1.659839
| 1,374.040889
| 33.258784
| 26.878084
| 29.327574
| 19.839738
| 15.809162
| 19.904607
| 15.901948
| 19.045684
| 12.655647
| 14.126832
| 10.15241
| 11.69671
| -0.39
| 977,903,639.565159
| 36.44609
| 12.248181
| 7.831036
| 263.787861
| 0
| 12.207933
| 0
| 0
| 0
| 31.197002
| 13.65825
| 12.549256
| 25.253391
| 0
| 54.886982
| 109.036887
| 0
| 6.103966
| 51.460897
| 31.197002
| 0
| 0
| 57.670314
| 124.565454
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 57.22354
| 43.746258
| 57.670314
| 106.253555
| 0
| 0
| 0
| 0
| 190.8
| 60.841797
| 38.911641
| 0
| 41.425342
| 24.17454
| 38.52493
| 0
| 0
| 6.923737
| 41.542423
| 12.549256
| 114.6721
| 0
| 0
| 0
| -0.578115
| 1.116685
| 0
| 1.915078
| 15.703808
| -14.996222
| 1
| 44
| 3
| 12
| 4
| 0
| 4
| 0
| 0
| 0
| 9
| 3
| 15
| 10
| 4
| 0
| 4
| 4
| 5.5276
| 162.2648
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(CCC(C)C(C)(C)C)C1CCC2C1(CCC3C2CC(C4C3(CC(C(C4)OS(=O)(=O)O)OS(=O)(=O)O)C)OS(=O)(=O)O)C
|
3,556
| 6.310512
| 6.310512
| 0.194313
| -0.587585
| 0.503127
| 401.397
| 386.277
| 397.860608
| 90
| 0
| 0.089098
| -0.118692
| 0.118692
| 0.089098
| 1.4
| 1.866667
| 2.133333
| 79.919762
| 9.981001
| 2.319992
| -2.28252
| 2.372887
| -2.297656
| 9.093542
| 0.55927
| 2.111487
| 4.30926
| 225.197616
| 12.276021
| 8.7956
| 14.23538
| 6.631863
| 4.560009
| 7.731047
| 4.07447
| 7.894418
| 2.236883
| 6.655601
| 0.973687
| 2.362346
| 1.57
| 954.392295
| 16.57
| 6.488504
| 5.628403
| 123.979021
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 23.20188
| 50.039763
| 26.689118
| 15.18955
| 9.748345
| 0
| 66.662707
| 0
| 0
| 0
| 41.264636
| 5.33009
| 11.611222
| 0
| 0
| 0
| 0
| 0
| 66.662707
| 19.905608
| 0
| 0
| 26.689118
| 11.611222
| 0
| 0
| 0
| 0
| 4.874172
| 0
| 0
| 9.701346
| 10.362376
| 12.841643
| 0
| 0
| 13.847474
| 38.438823
| 34.80282
| 0
| 25.265098
| -0.687163
| 1.055458
| 0
| 0
| 0
| 1.574946
| 7.624993
| 0
| 0.8
| 15
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 6
| 0
| 0
| 0
| 0
| 5.6725
| 79.252
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)(C(CCC(CBr)(C(=C)Cl)Cl)Br)Cl
|
3,557
| 12.905096
| 12.905096
| 0.041369
| -0.800575
| 0.759345
| 375.871
| 352.687
| 375.140135
| 138
| 0
| 0.162425
| -0.385069
| 0.385069
| 0.162425
| 1.076923
| 1.692308
| 2.307692
| 35.495692
| 9.842207
| 2.331758
| -2.382151
| 2.32968
| -2.424659
| 6.300922
| -0.025992
| 2.642309
| 1.444579
| 737.611324
| 18.570703
| 14.627154
| 15.383083
| 12.460146
| 8.957773
| 9.335738
| 6.913741
| 7.350177
| 5.109169
| 5.361146
| 3.438696
| 3.564685
| -1.75
| 770,962.431132
| 19.023878
| 8.295268
| 4.697042
| 157.951536
| 10.006437
| 5.817221
| 5.783245
| 0
| 0
| 0
| 4.794537
| 4.390415
| 0
| 0
| 23.733674
| 67.768875
| 30.096419
| 5.601051
| 14.29148
| 17.384185
| 0
| 4.89991
| 0
| 31.284337
| 19.634269
| 70.497694
| 0
| 0
| 0
| 4.390415
| 0
| 11.60094
| 35.423951
| 5.601051
| 5.817221
| 41.604727
| 48.530937
| 5.022633
| 0
| 0
| 40.54
| 5.601051
| 14.29148
| 0
| 11.600466
| 29.84855
| 31.618542
| 24.265468
| 0
| 24.265468
| 4.89991
| 11.60094
| 12.905096
| 5.917921
| 14.401577
| 11.548719
| 0.667198
| -0.289148
| 13.087117
| 2.541914
| 2.41405
| 0
| 0.380952
| 26
| 1
| 3
| 0
| 1
| 1
| 2
| 0
| 2
| 3
| 1
| 5
| 6
| 0
| 1
| 1
| 3
| 4.4256
| 100.9873
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)F
|
3,558
| 17.286265
| 17.286265
| 0.011774
| -2.33675
| 0.526237
| 559.4
| 530.168
| 558.106472
| 192
| 0
| 0.303145
| -0.457691
| 0.457691
| 0.303145
| 1.2
| 1.857143
| 2.457143
| 79.918732
| 9.440338
| 2.762066
| -2.627676
| 2.704868
| -2.704177
| 9.117536
| -0.228355
| 3.026073
| 1.823823
| 1,072.033562
| 26.137464
| 20.030232
| 21.616229
| 16.136225
| 11.658313
| 12.451311
| 10.642987
| 11.497324
| 8.98226
| 9.601968
| 7.458019
| 8.030316
| -1.94
| 30,618,738.962845
| 26.132348
| 8.295696
| 3.418216
| 209.961362
| 14.580253
| 6.171675
| 23.659938
| 5.783245
| 0
| 11.938611
| 19.178149
| 8.78083
| 0
| 0
| 12.999757
| 66.103998
| 30.595361
| 10.586339
| 42.539232
| 39.435044
| 0
| 0
| 22.665793
| 76.923688
| 6.606882
| 22.207517
| 0
| 0
| 0
| 8.78083
| 0
| 15.929944
| 58.763962
| 28.651875
| 22.665793
| 53.378235
| 22.207517
| 0
| 0
| 0
| 106.97
| 76.323228
| 24.284676
| 8.78083
| 35.738764
| 0
| 19.923495
| 12.999757
| 6.923737
| 0
| 15.929944
| 9.473726
| 43.469279
| 3.144266
| 49.06117
| 11.393407
| -6.94713
| -4.210266
| 0
| -1.112597
| 4.785205
| 0
| 0.68
| 35
| 1
| 7
| 4
| 0
| 4
| 0
| 0
| 0
| 7
| 1
| 10
| 4
| 3
| 0
| 3
| 4
| 3.4619
| 122.6408
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)OCC(=O)C1(CCC2C1(CC(C3(C2CC(C4=CC(=O)C(=CC43C)Br)F)F)O)C)OC(=O)C
|
3,559
| 5.862278
| 5.862278
| 0.278394
| 0.278394
| 0.43042
| 361.393
| 357.361
| 359.837246
| 74
| 0
| 0.149443
| -0.479298
| 0.479298
| 0.149443
| 1.142857
| 1.785714
| 2.428571
| 126.912704
| 10.320065
| 2.055667
| -2.05407
| 2.331278
| -1.938427
| 14.11808
| 0.370419
| 2.138469
| 2.847595
| 395.024032
| 10.552042
| 6.781914
| 11.207199
| 6.647066
| 3.506982
| 5.719625
| 2.256682
| 4.017657
| 1.341465
| 2.74038
| 0.756039
| 1.503125
| 0.18
| 1,280.942862
| 12.250522
| 5.915919
| 3.393743
| 110.810637
| 4.736863
| 12.356394
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 40.723254
| 9.993532
| 28.657238
| 15.0679
| 4.736863
| 57.39369
| 0
| 0
| 0
| 0
| 6.606882
| 27.200634
| 0
| 15.597111
| 4.736863
| 0
| 5.749512
| 57.39369
| 6.606882
| 0
| 9.847599
| 0
| 12.132734
| 15.0679
| 0
| 0
| 9.23
| 0
| 0
| 0
| 6.606882
| 20.817412
| 0
| 6.066367
| 6.066367
| 22.590871
| 9.847599
| 39.539683
| 7.935837
| 19.328489
| 0
| 1.242731
| 0
| 3.224077
| 3.110472
| 0
| 0.278394
| 0
| 0.111111
| 14
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 0
| 5
| 2
| 0
| 0
| 0
| 1
| 4.4215
| 68.763
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 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
|
C1=C(C(=CC(=C1Cl)Cl)Cl)OCC#CI
|
3,560
| 10.999421
| 10.999421
| 1.916667
| -4.317901
| 0.523506
| 197.381
| 196.373
| 195.890224
| 44
| 0
| 0.41412
| -0.168387
| 0.41412
| 0.168387
| 1.428571
| 1.571429
| 1.571429
| 79.918735
| 10.789233
| 2.352344
| -2.031989
| 2.280558
| -2.156267
| 9.096949
| -0.112093
| 1.31432
| 3.541197
| 58.445472
| 6.07735
| 2.967173
| 5.309098
| 2.943376
| 1.292058
| 2.644169
| 0.842309
| 2.7216
| 0.247436
| 1.014011
| 0
| 0
| 0.56
| 17.086166
| 7.56
| 2.2189
| 3.169756
| 51.771613
| 0
| 0
| 4.286356
| 0
| 0
| 6.176299
| 0
| 0
| 13.171245
| 11.60094
| 15.929944
| 0
| 0
| 0
| 13.171245
| 27.530884
| 0
| 0
| 0
| 10.462654
| 0
| 0
| 0
| 0
| 0
| 13.171245
| 0
| 27.530884
| 10.462654
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 10.462654
| 13.171245
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 27.530884
| 0
| 31.081597
| 6.680748
| 0
| 0
| 0
| 0
| 0
| -4.317901
| 0
| 0
| 1
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 2.5085
| 24.623
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(C(F)(F)F)(Cl)Br
|
3,561
| 14.607775
| 14.607775
| 0.127512
| -1.093634
| 0.830826
| 377.213
| 363.101
| 376.022268
| 118
| 0
| 0.238183
| -0.350202
| 0.350202
| 0.238183
| 1.217391
| 2.043478
| 2.869565
| 79.918731
| 9.913034
| 2.501982
| -2.363579
| 2.460767
| -2.447536
| 9.103005
| -0.120627
| 2.887682
| 2.039393
| 797.912877
| 16.026733
| 12.182411
| 13.768408
| 11.109027
| 7.349888
| 8.142886
| 5.631963
| 6.547639
| 4.311663
| 4.804914
| 3.38888
| 3.749965
| -1.76
| 274,260.509924
| 14.808474
| 5.402581
| 2.206748
| 140.919392
| 10.053652
| 5.817221
| 5.724986
| 5.90718
| 0
| 0
| 9.694447
| 4.390415
| 0
| 0
| 34.129045
| 24.265468
| 27.831765
| 13.151638
| 13.921815
| 27.52451
| 0
| 4.89991
| 0
| 5.724986
| 25.013183
| 63.881413
| 0
| 0
| 5.316789
| 10.077801
| 0
| 15.929944
| 30.503484
| 15.256386
| 5.817221
| 11.126903
| 46.937289
| 0
| 0
| 0
| 41.57
| 5.724986
| 9.184952
| 0
| 18.269157
| 24.402476
| 10.036171
| 6.066367
| 18.199101
| 23.099011
| 21.246733
| 4.736863
| 21.547741
| 3.462767
| 14.105941
| 2.888314
| 0.711484
| -0.475036
| 12.104117
| 0
| 1.154671
| 0
| 0.235294
| 23
| 1
| 4
| 0
| 2
| 2
| 2
| 0
| 2
| 3
| 1
| 6
| 1
| 0
| 1
| 1
| 4
| 3.0736
| 87.4767
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 3
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1COC2(N1CC(=O)NC3=C2C=C(C=C3)Br)C4=CC=CC=C4F
|
3,562
| 5.230916
| 5.230916
| 0.889527
| 0.889527
| 0.77784
| 214.268
| 200.156
| 214.110613
| 82
| 0
| 0.120476
| -0.496687
| 0.496687
| 0.120476
| 1.375
| 2.25
| 3.0625
| 16.465297
| 10.030175
| 2.161399
| -2.085232
| 2.282203
| -2.078875
| 6.045593
| 0.415122
| 2.681003
| 2.280456
| 580.875274
| 11.120956
| 9.501726
| 9.501726
| 7.792025
| 5.493794
| 5.493794
| 4.107199
| 4.107199
| 3.185882
| 3.185882
| 2.344642
| 2.344642
| -1.77
| 8,750.79222
| 9.455566
| 3.37059
| 1.242684
| 94.149975
| 9.720841
| 5.749512
| 0
| 0
| 0
| 0
| 4.992405
| 0
| 0
| 0
| 0
| 31.040744
| 23.514048
| 18.515411
| 4.736863
| 16.61461
| 0
| 4.983979
| 4.992405
| 13.344559
| 13.654554
| 29.456481
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 0
| 24.350217
| 6.420822
| 0
| 18.181117
| 23.191506
| 0
| 10.902925
| 0
| 37.38
| 0
| 0
| 0
| 0
| 0
| 29.943476
| 16.643604
| 7.109798
| 12.132734
| 22.966488
| 4.736863
| 5.230916
| 0
| 7.892939
| 1.296343
| 4.830438
| 0.889527
| 6.18112
| 1.026788
| 2.960735
| 1.691194
| 0.307692
| 16
| 1
| 3
| 0
| 1
| 1
| 1
| 1
| 2
| 2
| 1
| 3
| 1
| 0
| 0
| 0
| 3
| 2.5416
| 65.6327
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=NCCC2=C1NC3=C2C=CC(=C3)OC
|
3,563
| 9.407089
| 9.407089
| 0.301564
| 0.301564
| 0.672779
| 200.241
| 188.145
| 200.094963
| 76
| 0
| 0.117193
| -0.507885
| 0.507885
| 0.117193
| 1.4
| 2.266667
| 3.133333
| 16.254697
| 10.030384
| 2.159296
| -2.084317
| 2.278242
| -2.078859
| 6.045425
| 0.475859
| 2.569162
| 2.364247
| 566.250961
| 10.413849
| 8.540692
| 8.540692
| 7.25402
| 5.105029
| 5.105029
| 3.925571
| 3.925571
| 2.962298
| 2.962298
| 2.226546
| 2.226546
| -1.77
| 4,894.253244
| 8.531256
| 2.858167
| 1.15909
| 87.465722
| 10.090506
| 5.749512
| 0
| 0
| 0
| 0
| 4.992405
| 0
| 0
| 0
| 0
| 31.040744
| 23.514048
| 11.405613
| 5.106527
| 16.61461
| 0
| 4.983979
| 4.992405
| 13.344559
| 6.544756
| 29.456481
| 0
| 5.749512
| 0
| 0
| 5.749512
| 0
| 22.346947
| 6.420822
| 0
| 18.181117
| 23.191506
| 0
| 10.902925
| 0
| 48.38
| 0
| 5.106527
| 0
| 0
| 5.749512
| 29.887892
| 10.949676
| 12.132734
| 12.990104
| 9.976383
| 0
| 0
| 0
| 7.727642
| 10.612691
| 4.516426
| 0.301564
| 5.469314
| 0.98358
| 2.888783
| 0
| 0.25
| 15
| 2
| 3
| 0
| 1
| 1
| 1
| 1
| 2
| 2
| 2
| 3
| 0
| 0
| 0
| 0
| 3
| 2.2386
| 60.7455
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=NCCC2=C1NC3=C2C=CC(=C3)O
|
3,564
| 5.200712
| 5.200712
| 0.844388
| 0.844388
| 0.672977
| 212.252
| 200.156
| 212.094963
| 80
| 0
| 0.120557
| -0.496686
| 0.496686
| 0.120557
| 1.25
| 2.125
| 2.9375
| 16.465296
| 10.087478
| 2.132701
| -2.00707
| 2.331757
| -1.855375
| 5.978745
| 0.415131
| 2.681003
| 2.398103
| 627.234272
| 11.120956
| 9.242213
| 9.242213
| 7.792025
| 5.208304
| 5.208304
| 3.859836
| 3.859836
| 2.88749
| 2.88749
| 2.039849
| 2.039849
| -2.03
| 8,750.79222
| 9.214389
| 3.234389
| 1.177921
| 93.421425
| 9.720841
| 5.749512
| 0
| 0
| 0
| 0
| 0
| 4.983979
| 0
| 0
| 0
| 25.122838
| 28.906814
| 18.320426
| 4.736863
| 10.902925
| 0
| 9.967957
| 0
| 6.923737
| 7.109798
| 36.15624
| 0
| 17.006891
| 4.736863
| 0
| 5.749512
| 0
| 17.077755
| 0
| 6.923737
| 5.693928
| 30.462312
| 0
| 22.160304
| 0
| 37.91
| 0
| 0
| 0
| 0
| 0
| 22.654069
| 10.949676
| 7.109798
| 25.253315
| 22.100691
| 4.736863
| 5.200712
| 0
| 7.782157
| 1.173981
| 4.295716
| 0.844388
| 8.052934
| 1.947439
| 2.03318
| 1.669493
| 0.153846
| 16
| 1
| 3
| 0
| 2
| 2
| 1
| 0
| 1
| 2
| 1
| 3
| 1
| 0
| 0
| 0
| 3
| 2.98472
| 64.0047
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=C2C(=C3C=CC(=CC3=N2)OC)C=CN1
|
3,565
| 13.69754
| 13.69754
| 0.070127
| -2.181045
| 0.482596
| 531.602
| 494.306
| 531.246832
| 208
| 0
| 0.338981
| -0.49739
| 0.49739
| 0.338981
| 1.131579
| 1.868421
| 2.552632
| 16.697133
| 9.773073
| 2.586787
| -2.394484
| 2.553759
| -2.49402
| 5.856532
| -0.178995
| 3.555638
| 1.532611
| 1,141.868855
| 27.294318
| 22.450091
| 22.450091
| 17.993097
| 13.164424
| 13.164424
| 11.387451
| 11.387451
| 8.393017
| 8.393017
| 6.405684
| 6.405684
| -2.82
| 311,736,320.236861
| 26.773866
| 9.732477
| 4.626318
| 221.986274
| 33.89737
| 5.759165
| 23.204041
| 6.792942
| 0
| 11.938611
| 9.694447
| 4.794537
| 0
| 0
| 0
| 81.831996
| 6.544756
| 37.698299
| 43.486444
| 11.938611
| 0
| 4.89991
| 0
| 81.135303
| 34.10205
| 35.094822
| 0
| 11.499024
| 9.473726
| 0
| 11.499024
| 0
| 83.998619
| 30.220485
| 0
| 62.996392
| 23.967919
| 0
| 0
| 0
| 123.99
| 41.204425
| 19.802129
| 0
| 25.552492
| 17.258189
| 43.478881
| 7.109798
| 20.957272
| 12.132734
| 10.97593
| 23.684315
| 27.992356
| 0
| 28.307636
| 21.685583
| -1.686329
| -0.163318
| 3.988334
| 3.184226
| 5.037522
| 2.737323
| 0.642857
| 38
| 2
| 10
| 1
| 3
| 4
| 1
| 0
| 1
| 10
| 2
| 10
| 8
| 0
| 1
| 1
| 5
| 2.1906
| 134.6346
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 0
| 0
| 2
| 5
| 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
|
CC(C)(CCC(CC(=O)OC)(C(=O)OC1C2C3=CC4=C(C=C3CCN5C2(CCC5)C=C1OC)OCO4)O)O
|
3,566
| 10.254977
| 10.254977
| 0.062963
| -0.791496
| 0.454145
| 338.312
| 320.168
| 338.100168
| 130
| 0
| 0.200451
| -0.504153
| 0.504153
| 0.200451
| 0.625
| 0.958333
| 1.25
| 16.464658
| 9.921374
| 2.258285
| -2.186081
| 2.51957
| -1.988001
| 5.864812
| 0.182774
| 2.534968
| 2.896015
| 704.148332
| 18.016143
| 13.068692
| 13.068692
| 11.327805
| 6.847295
| 6.847295
| 5.120085
| 5.120085
| 3.521261
| 3.521261
| 2.491304
| 2.491304
| -2.84
| 168,892.264572
| 17.512865
| 6.73058
| 2.841055
| 136.940759
| 40.11289
| 0
| 22.998047
| 11.499024
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 23.259637
| 25.346498
| 13.213764
| 40.11289
| 0
| 0
| 0
| 0
| 13.213764
| 14.219595
| 23.259637
| 0
| 45.623974
| 0
| 0
| 34.497071
| 0
| 44.858759
| 22.68749
| 0
| 11.126903
| 12.132734
| 0
| 11.126903
| 0
| 139.84
| 34.497071
| 30.639164
| 0
| 35.46757
| 0
| 12.132734
| 14.219595
| 0
| 0
| 0
| 9.473726
| 10.009933
| 0
| 0
| 59.487107
| 0.351931
| -4.140631
| 2.32106
| 0
| -0.130488
| 2.767755
| 0.25
| 24
| 6
| 8
| 0
| 0
| 0
| 2
| 0
| 2
| 8
| 6
| 8
| 5
| 0
| 0
| 0
| 2
| 1.88
| 83.2928
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 6
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COCC1=CC(=C(C(=C1C2=C(C(=C(C=C2COC)O)O)O)O)O)O
|
3,567
| 13.749062
| 13.749062
| 0.210519
| -3.643623
| 0.305993
| 566.764
| 524.428
| 566.281443
| 216
| 0
| 0.242651
| -0.39423
| 0.39423
| 0.242651
| 0.825
| 1.45
| 2.075
| 32.228084
| 9.939942
| 2.362017
| -2.281281
| 2.252306
| -2.546629
| 7.922784
| -0.13184
| 2.901483
| 1.848924
| 1,392.327936
| 29.501425
| 24.054486
| 24.870983
| 18.818701
| 13.765494
| 15.417759
| 11.741192
| 14.528766
| 7.209246
| 9.916472
| 4.634993
| 5.933936
| -3.23
| 355,537,626.364161
| 31.299681
| 13.418085
| 8.145718
| 237.851636
| 15.740105
| 6.041841
| 9.837253
| 11.814359
| 0
| 0
| 9.589074
| 8.417797
| 0
| 0
| 86.643879
| 61.430112
| 0
| 29.066505
| 23.113399
| 32.424061
| 0
| 10.633577
| 11.835812
| 64.291033
| 12.359736
| 83.923308
| 0
| 0
| 10.633577
| 0
| 0
| 0
| 54.529124
| 32.267971
| 11.835812
| 45.745589
| 72.796405
| 0
| 10.772448
| 0
| 112.57
| 44.400223
| 23.113399
| 0
| 24.698463
| 6.420822
| 21.899351
| 0
| 20.771212
| 86.643879
| 10.633577
| 0
| 25.453469
| 0
| 27.073792
| 17.597157
| 1.83855
| -2.412722
| 21.679574
| 0.650375
| 8.263428
| -3.643623
| 0.4375
| 40
| 3
| 7
| 0
| 0
| 0
| 3
| 0
| 3
| 5
| 3
| 8
| 12
| 0
| 0
| 0
| 3
| 4.0724
| 160.613
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)C(C(=O)NC(CC1=CC=CC=C1)CO)NC(=O)C(CC2=CC=CC3=CC=CC=C32)CS(=O)(=O)C(C)(C)C
|
3,568
| 12.781424
| 12.781424
| 0.313716
| -0.319461
| 0.440491
| 353.381
| 338.261
| 353.116427
| 130
| 0
| 0.259164
| -0.352764
| 0.352764
| 0.259164
| 0.851852
| 1.518519
| 2.296296
| 16.172682
| 9.965376
| 2.349181
| -2.064733
| 2.427117
| -2.195668
| 6.388191
| 0.088044
| 3.306268
| 2.054595
| 1,469.586775
| 18.283728
| 14.589619
| 14.589619
| 13.202709
| 9.033497
| 9.033497
| 6.938847
| 6.938847
| 5.661193
| 5.661193
| 4.656343
| 4.656343
| -3.6
| 4,164,793.346913
| 14.557112
| 4.764744
| 1.597061
| 153.113197
| 9.551078
| 0
| 0
| 0
| 11.814359
| 0
| 14.905863
| 0
| 0
| 0
| 36.398202
| 19.056471
| 39.123055
| 22.160304
| 9.589074
| 55.426059
| 0
| 14.867867
| 0
| 13.468494
| 0
| 59.65784
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 21.365438
| 6.544756
| 0
| 27.639715
| 48.530937
| 0
| 43.6117
| 0
| 66.89
| 0
| 9.589074
| 0
| 11.814359
| 11.126903
| 50.156456
| 0
| 0
| 42.464569
| 27.857971
| 0
| 2.220968
| 0
| 29.026096
| 6.149225
| 4.896965
| -0.633176
| 15.977175
| 0
| 2.862747
| 0
| 0.090909
| 27
| 2
| 5
| 0
| 1
| 1
| 3
| 2
| 5
| 3
| 2
| 5
| 1
| 0
| 0
| 0
| 6
| 4.3325
| 106.2774
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 3
| 0
| 10
| 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
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCN1C2=CC=CC=C2C3=C4C(=C5C6=CC=CC=C6NC5=C31)C(=O)NC4=O
|
3,569
| 13.229342
| 13.229342
| 0.111205
| -0.840633
| 0.360144
| 436.509
| 404.253
| 436.232185
| 172
| 0
| 0.245329
| -0.364827
| 0.364827
| 0.245329
| 0.967742
| 1.612903
| 2.290323
| 16.583612
| 10.028048
| 2.390302
| -2.309445
| 2.209783
| -2.597791
| 5.970905
| -0.142992
| 3.468803
| 1.645114
| 737.3816
| 22.543241
| 18.147416
| 18.147416
| 14.773765
| 11.135431
| 11.135431
| 8.599008
| 8.599008
| 6.065636
| 6.065636
| 4.055868
| 4.055868
| -2.49
| 9,948,990.565309
| 23.178962
| 10.212496
| 6.025029
| 181.351176
| 25.587138
| 30.27133
| 5.783245
| 23.628719
| 0
| 0
| 23.972686
| 0
| 0
| 0
| 12.841643
| 39.530761
| 12.965578
| 6.606882
| 28.709549
| 29.411964
| 0
| 20.850276
| 0
| 89.064555
| 13.151638
| 0
| 0
| 0
| 15.950366
| 0
| 0
| 0
| 77.734842
| 28.709549
| 0
| 58.793226
| 0
| 0
| 0
| 0
| 137.21
| 35.981723
| 23.972686
| 0
| 23.701571
| 51.676568
| 6.420822
| 4.89991
| 13.847474
| 0
| 15.950366
| 4.736863
| 4.978465
| 0
| 64.039599
| 7.995463
| 0
| -1.413116
| -3.068402
| 3.924572
| 4.043418
| 0
| 0.761905
| 31
| 3
| 10
| 0
| 3
| 3
| 0
| 0
| 0
| 6
| 3
| 10
| 7
| 0
| 3
| 3
| 3
| -0.5964
| 109.7071
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 5
| 0
| 0
| 0
| 1
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)C)CCCCCC(=O)C3CO3
|
3,570
| 12.207318
| 12.207318
| 0.300564
| -4.240451
| 0.284253
| 308.503
| 275.239
| 308.21853
| 122
| 0
| 0.301913
| -0.194861
| 0.301913
| 0.194861
| 0.6
| 0.9
| 1.2
| 32.253524
| 10.04583
| 2.046888
| -2.023942
| 2.127221
| -1.972418
| 7.858333
| 0.531349
| 2.377401
| 3.02768
| 288.851998
| 15.106602
| 13.209311
| 14.025808
| 9.56066
| 8.483419
| 10.036042
| 5.839159
| 7.325089
| 3.741709
| 4.518021
| 2.469011
| 3.017947
| -0.12
| 17,533.328867
| 19.88
| 13.84446
| 17.88
| 125.299814
| 0
| 0
| 0
| 0
| 0
| 10.223208
| 0
| 0
| 8.417797
| 3.885759
| 90.394418
| 6.420822
| 0
| 5.752854
| 12.303556
| 10.223208
| 0
| 0
| 0
| 96.81524
| 5.752854
| 0
| 0
| 0
| 0
| 3.885759
| 0
| 0
| 14.170651
| 10.223208
| 0
| 96.81524
| 0
| 0
| 0
| 0
| 34.14
| 10.223208
| 12.303556
| 0
| 5.752854
| 6.420822
| 19.262465
| 64.208216
| 0
| 0
| 6.923737
| 0
| 32.773501
| 0
| 0
| 0
| 0
| -0.300564
| 0
| 16.937642
| 2.246539
| -4.240451
| 1
| 20
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 4
| 15
| 0
| 0
| 0
| 0
| 5.767
| 85.2068
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 12
| 0
|
CCCCCCCCCCCCCCCCS(=O)(=O)F
|
3,571
| 13.999148
| 13.999148
| 0.13086
| -0.448314
| 0.589276
| 430.629
| 388.293
| 430.30831
| 174
| 0
| 0.171081
| -0.39312
| 0.39312
| 0.171081
| 1
| 1.806452
| 2.548387
| 16.711362
| 9.437279
| 2.712712
| -2.600997
| 2.699068
| -2.578654
| 5.869162
| -0.272133
| 3.178126
| 1.301421
| 756.335393
| 21.758784
| 19.939179
| 19.939179
| 14.687978
| 13.219501
| 13.219501
| 12.968276
| 12.968276
| 11.771312
| 11.771312
| 9.928192
| 9.928192
| -0.45
| 15,055,773.860327
| 21.107995
| 6.792133
| 2.675987
| 187.375605
| 14.580253
| 5.783245
| 5.787111
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 27.694949
| 79.950272
| 30.092446
| 18.814815
| 19.37479
| 5.783245
| 0
| 0
| 52.255323
| 103.477387
| 6.606882
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 35.491698
| 14.268263
| 52.255323
| 85.482343
| 0
| 0
| 0
| 0
| 55.76
| 5.787111
| 9.901065
| 0
| 28.95582
| 41.290681
| 51.552633
| 12.841643
| 0
| 0
| 27.694949
| 9.473726
| 13.191428
| 0
| 13.999148
| 10.281906
| -0.02212
| 3.448732
| 0
| 9.39188
| 10.125693
| 0
| 0.962963
| 31
| 1
| 4
| 4
| 2
| 6
| 0
| 0
| 0
| 4
| 1
| 4
| 0
| 4
| 2
| 6
| 6
| 4.9728
| 118.1148
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(C6)O)C)C)C)OC1
|
3,572
| 12.784742
| 12.784742
| 0.005189
| -0.142803
| 0.026559
| 1,045.716
| 928.788
| 1,044.887362
| 428
| 0
| 0.305873
| -0.461987
| 0.461987
| 0.305873
| 0.5
| 0.881579
| 1.302632
| 16.546622
| 9.673926
| 2.367609
| -2.395169
| 2.436863
| -2.34461
| 5.697479
| -0.150731
| 3.343588
| 1.726945
| 1,979.136073
| 55.869329
| 51.445608
| 51.445608
| 36.465602
| 31.325395
| 31.325395
| 24.630976
| 24.630976
| 15.849416
| 15.849416
| 11.287021
| 11.287021
| -3.92
| 5,911,359,318,984,715
| 68.18872
| 41.172286
| 32.731679
| 469.60298
| 9.473726
| 12.207933
| 0
| 0
| 0
| 11.938611
| 9.589074
| 0
| 0
| 0
| 314.145051
| 89.704815
| 25.180371
| 0
| 19.0628
| 11.938611
| 0
| 0
| 16.747887
| 294.338249
| 0
| 130.152033
| 0
| 0
| 0
| 0
| 0
| 0
| 24.146543
| 19.0628
| 16.747887
| 282.130317
| 130.152033
| 0
| 0
| 0
| 52.6
| 0
| 9.589074
| 0
| 34.976524
| 18.759549
| 44.945751
| 180.269807
| 0
| 0
| 174.225148
| 9.473726
| 12.031304
| 0
| 25.556432
| 0
| 8.642397
| 0.22431
| 0
| 69.897273
| 26.648285
| 0
| 0.666667
| 76
| 0
| 4
| 2
| 0
| 2
| 0
| 0
| 0
| 4
| 0
| 4
| 40
| 0
| 0
| 0
| 2
| 22.4677
| 332.472
| 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
| 20
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 22
| 0
|
CCCCCCCCCCCCCCCC(=O)OC1CC(=C(C(C1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CC(CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C)C)C)C
|
3,573
| 11.684768
| 11.684768
| 0.060463
| -0.164238
| 0.36392
| 232.323
| 212.163
| 232.14633
| 92
| 0
| 0.333643
| -0.457705
| 0.457705
| 0.333643
| 1.470588
| 2.235294
| 3
| 16.551082
| 9.564004
| 2.537455
| -2.486432
| 2.554394
| -2.45454
| 5.905335
| -0.144285
| 2.539408
| 2.004767
| 420.637757
| 12.206742
| 10.661432
| 10.661432
| 8.027493
| 6.592475
| 6.592475
| 6.158848
| 6.158848
| 5.127615
| 5.127615
| 4.153031
| 4.153031
| -1.05
| 9,550.714224
| 11.064051
| 3.471303
| 1.424678
| 102.726808
| 4.736863
| 6.103966
| 0
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 25.151798
| 38.022014
| 17.408917
| 0
| 9.5314
| 5.969305
| 0
| 0
| 17.250803
| 45.634727
| 0
| 23.801165
| 0
| 0
| 0
| 0
| 0
| 0
| 12.073272
| 9.5314
| 17.250803
| 39.530761
| 23.801165
| 0
| 0
| 0
| 26.3
| 0
| 4.794537
| 0
| 17.991178
| 16.906001
| 6.420822
| 24.835569
| 0
| 0
| 26.50243
| 4.736863
| 5.60331
| 0
| 11.684768
| 0
| 2.441318
| 0.516526
| 0
| 7.03891
| 8.465168
| 0
| 0.666667
| 17
| 0
| 2
| 2
| 1
| 3
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 1
| 1
| 2
| 3
| 3.2406
| 66.332
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 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
|
CC1=CCCC2(C1C3C(CC2)C(=C)C(=O)O3)C
|
3,574
| 14.597706
| 14.597706
| 0.085022
| -1.083296
| 0.27606
| 554.68
| 512.344
| 554.287968
| 218
| 0
| 0.331171
| -0.477873
| 0.477873
| 0.331171
| 1.05
| 1.7
| 2.275
| 16.549459
| 9.40427
| 2.71196
| -2.619707
| 2.700448
| -2.661353
| 5.973335
| -0.193954
| 3.126593
| 1.885587
| 1,219.139828
| 29.731322
| 24.613988
| 24.613988
| 18.644496
| 14.350732
| 14.350732
| 12.816788
| 12.816788
| 10.487614
| 10.487614
| 8.599617
| 8.599617
| -3.03
| 350,170,400.221636
| 29.940706
| 10.749271
| 4.668755
| 235.789258
| 14.580253
| 6.103966
| 17.670456
| 0
| 0
| 17.907916
| 19.178149
| 4.794537
| 0
| 0
| 38.496356
| 80.769416
| 36.671381
| 0
| 38.552939
| 29.474406
| 0
| 0
| 40.419511
| 92.778201
| 0
| 34.947374
| 0
| 0
| 0
| 0
| 0
| 0
| 46.788866
| 33.446412
| 40.419511
| 80.570269
| 34.947374
| 0
| 0
| 0
| 124.04
| 52.781642
| 29.079213
| 0
| 41.314134
| 31.256391
| 5.573105
| 13.847474
| 12.999757
| 39.846989
| 0
| 9.473726
| 11.504058
| 0
| 64.372622
| 10.338671
| 0.164581
| -3.956916
| 0
| 6.021534
| 12.222116
| 0
| 0.65625
| 40
| 1
| 8
| 4
| 0
| 4
| 0
| 0
| 0
| 7
| 1
| 8
| 6
| 3
| 0
| 3
| 4
| 5.01
| 146.7778
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 5
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1C2C(C=CC1=O)C3CCC4C(=C(CCC=C(C)C)C(=O)O)C(CC4(C3(C(=O)C2OC(=O)C)C)C)OC(=O)C
|
3,575
| 12.776051
| 12.776051
| 0
| -1.024089
| 0.063677
| 852.854
| 796.406
| 852.354923
| 316
| 0
| 2
| -0.657001
| 2
| 0.657001
| 0.7
| 1.233333
| 1.85
| null | null | null | null | null | null | null | null | 3.84986
| 0.000008
| 2,488.782642
| 42.965162
| 35.760471
| 36.864655
| 28.106702
| 20.342231
| 20.342231
| 15.841998
| 15.841998
| 11.130599
| 11.130599
| 7.716933
| 7.716933
| -5.350519
| 5,104,300,234,872.336
| 47.328886
| 21.253341
| 11.471686
| 363.092947
| 25.287539
| 6.286161
| 0
| 0
| 0
| 29.007289
| 14.383612
| 9.967957
| 0
| 22.066803
| 82.994701
| 122.115498
| 23.978199
| 28.879678
| 46.771872
| 68.660012
| 0
| 19.935914
| 0
| 118.778343
| 0
| 110.821296
| 0
| 0
| 9.967957
| 0
| 0
| 0
| 49.616277
| 33.078574
| 6.923737
| 149.153873
| 65.791778
| 0
| 50.435241
| 0
| 165.88
| 18.042577
| 29.703194
| 0
| 48.315416
| 80.679979
| 47.956399
| 16.719314
| 18.208754
| 32.903946
| 52.501945
| 19.935914
| 0
| 0
| 56.025908
| 31.038536
| 13.34615
| -1.978394
| 7.134012
| 13.406162
| 18.36096
| 0
| 0.367347
| 60
| 3
| 10
| 0
| 2
| 2
| 0
| 3
| 3
| 6
| 3
| 11
| 18
| 0
| 0
| 0
| 5
| 10.63812
| 237.6119
| 2
| 1
| 1
| 0
| 0
| 4
| 0
| 0
| 2
| 2
| 3
| 1
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 9
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C(CCC=C(C)CCC=C(C)CCC=C(C)C)O)C)C=O)CCC(=O)O)C(=C3C)CCC(=O)O)C=C.[Fe+2]
|
3,576
| 11.87045
| 11.87045
| 0.083318
| -1.000209
| 0.077784
| 799.025
| 740.561
| 798.435636
| 310
| 0
| 0.30318
| -0.514877
| 0.514877
| 0.30318
| 0.728814
| 1.338983
| 1.966102
| 16.36841
| 9.939842
| 2.297227
| -2.134572
| 2.374983
| -2.196309
| 6.251695
| -0.137496
| 3.84986
| 1.576838
| 2,440.813669
| 42.965162
| 35.498669
| 35.498669
| 28.106702
| 20.417514
| 20.417514
| 15.923312
| 15.923312
| 11.219532
| 11.219532
| 7.806254
| 7.806254
| -5.87
| 5,104,300,234,872.336
| 44.237117
| 19.720765
| 10.801196
| 346.950344
| 25.410088
| 0
| 0
| 0
| 0
| 11.938611
| 9.589074
| 14.977214
| 0
| 0
| 47.60233
| 151.992683
| 40.249557
| 46.59222
| 30.015184
| 47.301726
| 0
| 4.983979
| 14.977214
| 118.778343
| 0
| 132.295331
| 0
| 0
| 10.698253
| 0
| 0
| 0
| 60.58772
| 9.589074
| 6.923737
| 116.877542
| 125.44739
| 0
| 18.22806
| 0
| 167.93
| 18.042577
| 30.015184
| 0
| 25.683286
| 63.78713
| 70.489836
| 16.719314
| 18.22806
| 32.923252
| 57.485923
| 14.977214
| 0
| 0
| 41.93462
| 43.239211
| 12.818992
| -1.940076
| 0
| 21.285167
| 18.495419
| 0
| 0.367347
| 59
| 5
| 10
| 0
| 4
| 4
| 0
| 1
| 1
| 7
| 5
| 10
| 17
| 0
| 0
| 0
| 5
| 9.29122
| 239.8029
| 2
| 2
| 2
| 0
| 0
| 1
| 1
| 0
| 2
| 2
| 2
| 0
| 0
| 0
| 3
| 3
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 13
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=C(C2=CC3=NC(=CC4=C(C(=CO)C(=N4)C=C5C(=C(C(=N5)C=C1N2)C(CCC=C(C)CCC=C(C)CCC=C(C)C)O)C)CCC(=O)O)C(=C3C)CCC(=O)O)C=C
|
3,577
| 11.524015
| 11.524015
| 0
| -0.885551
| 0.254862
| 618.515
| 584.243
| 618.195137
| 226
| 0
| 0.303177
| -0.657459
| 0.657459
| 0.303177
| 0.581395
| 1.023256
| 1.511628
| null | null | null | null | null | null | null | null | 3.591101
| 0.000004
| 2,119.777236
| 30.2918
| 25.14586
| 26.250045
| 20.014478
| 14.099982
| 14.099982
| 10.755772
| 10.755772
| 8.232915
| 8.232915
| 5.826196
| 5.826196
| -4.200519
| 2,111,073,571.547004
| 31.728958
| 12.57578
| 6.00747
| 259.371968
| 30.148969
| 0
| 0
| 0
| 0
| 11.938611
| 9.589074
| 0
| 0
| 44.172218
| 69.83683
| 64.821366
| 29.910321
| 0
| 36.870807
| 48.394731
| 0
| 19.935914
| 0
| 67.22571
| 0
| 87.990227
| 0
| 0
| 51.76972
| 0
| 0
| 0
| 22.151665
| 39.499396
| 27.694949
| 82.845539
| 0
| 0
| 36.456121
| 0
| 131
| 11.938611
| 19.802129
| 0
| 29.910321
| 23.884698
| 76.947172
| 0
| 0
| 64.998787
| 12.999757
| 19.935914
| 0
| 0
| 42.927318
| 23.90913
| 8.506981
| -1.770881
| 0
| 12.445854
| 11.981599
| 0
| 0.294118
| 43
| 2
| 8
| 0
| 1
| 1
| 0
| 4
| 4
| 2
| 2
| 9
| 6
| 0
| 0
| 0
| 5
| 0.01038
| 162.2056
| 2
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 2
| 2
| 2
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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=C1C(=C2C=C3C(=CC)C(=C([N-]3)C=C4C(=C(C(=CC5=C(C(=C([N-]5)C=C1[N-]2)C)CCC(=O)O)[N-]4)CCC(=O)O)C)C)C.[Fe]
|
3,578
| 11.54835
| 11.54835
| 0.007267
| -0.854204
| 0.18555
| 566.702
| 528.398
| 566.289306
| 218
| 0
| 0.303179
| -0.481222
| 0.481222
| 0.303179
| 0.571429
| 1.02381
| 1.52381
| 16.368154
| 10.023428
| 2.1605
| -2.014149
| 2.217923
| -2.236349
| 5.694719
| -0.137511
| 3.591101
| 1.93817
| 2,112.925183
| 30.2918
| 25.003453
| 25.003453
| 20.014478
| 14.311127
| 14.311127
| 11.036036
| 11.036036
| 8.54708
| 8.54708
| 6.145193
| 6.145193
| -4.72
| 2,111,073,571.547004
| 28.795928
| 11.276946
| 5.201179
| 242.776348
| 30.148969
| 0
| 0
| 0
| 0
| 11.938611
| 9.589074
| 0
| 0
| 0
| 12.15204
| 122.506156
| 57.013861
| 0
| 19.802129
| 48.394731
| 0
| 19.935914
| 0
| 67.22571
| 0
| 87.990227
| 0
| 0
| 31.833806
| 0
| 0
| 0
| 42.087579
| 22.430718
| 27.694949
| 82.845539
| 0
| 0
| 36.456121
| 0
| 137.76
| 11.938611
| 19.802129
| 0
| 12.841643
| 12.841643
| 87.990227
| 0
| 0
| 33.770969
| 64.163489
| 0
| 0
| 0
| 37.449989
| 24.860841
| 9.79249
| -1.708188
| 0
| 13.2976
| 12.307268
| 0
| 0.294118
| 42
| 6
| 8
| 0
| 1
| 1
| 0
| 4
| 4
| 2
| 6
| 8
| 6
| 0
| 0
| 0
| 5
| 1.49648
| 166.3284
| 2
| 0
| 0
| 0
| 0
| 4
| 4
| 0
| 2
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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=C1C(=C2C=C3C(=CC)C(=C(N3)C=C4C(=C(C(=CC5=C(C(=C(N5)C=C1N2)C)CCC(=O)O)N4)CCC(=O)O)C)C)C
|
3,579
| 13.867324
| 13.867324
| 0
| -1.705306
| 0.220444
| 712.493
| 680.237
| 712.146781
| 256
| 0
| 2
| -0.657373
| 2
| 0.657373
| 0.612245
| 1
| 1.408163
| null | null | null | null | null | null | null | null | 3.582337
| 0.000005
| 2,116.501205
| 35.2918
| 26.932794
| 28.036978
| 22.43814
| 15.045855
| 15.045855
| 12.564563
| 12.564563
| 9.135021
| 9.135021
| 6.319606
| 6.319606
| -5.140519
| 19,314,770,357.40825
| 36.691237
| 13.401116
| 6.763071
| 289.035233
| 30.394067
| 11.387856
| 11.56649
| 0
| 0
| 40.945899
| 28.767223
| 9.967957
| 0
| 22.066803
| 34.38654
| 52.669326
| 12.841643
| 35.05948
| 66.262011
| 57.510514
| 0
| 19.935914
| 0
| 77.049859
| 0
| 69.294986
| 0
| 0
| 9.967957
| 0
| 0
| 0
| 65.837778
| 59.918451
| 13.847474
| 94.149353
| 24.265468
| 0
| 22.066803
| 0
| 237.32
| 59.115335
| 49.193333
| 0
| 71.044377
| 38.803908
| 0
| 32.046576
| 19.913841
| 0
| 9.967957
| 9.967957
| 0
| 0
| 93.080264
| 38.384426
| -0.242918
| -5.988819
| 5.662951
| -1.620311
| 6.224407
| 0
| 0.352941
| 49
| 4
| 14
| 0
| 2
| 2
| 0
| 3
| 3
| 8
| 4
| 15
| 10
| 0
| 0
| 0
| 5
| 3.45234
| 168.1982
| 4
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 4
| 4
| 6
| 2
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 8
| 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
|
CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(C(=O)C(=N4)C=C5C(C(=O)C(=N5)C=C1[N-]2)(C)CC(=O)O)(C)CC(=O)O)C)CCC(=O)O)CCC(=O)O.[Fe+2]
|
3,580
| 13.882528
| 13.882528
| 0.031794
| -1.685244
| 0.179614
| 658.664
| 624.392
| 658.227493
| 250
| 0
| 0.304272
| -0.481222
| 0.481222
| 0.304272
| 0.604167
| 1
| 1.416667
| 16.374655
| 9.77841
| 2.472995
| -2.199685
| 2.389433
| -2.323898
| 6.086733
| -0.138591
| 3.582337
| 1.972954
| 2,109.458622
| 35.2918
| 26.684813
| 26.684813
| 22.43814
| 15.151427
| 15.151427
| 12.704695
| 12.704695
| 9.293816
| 9.293816
| 6.479394
| 6.479394
| -5.66
| 19,314,770,357.40825
| 33.696108
| 12.172987
| 5.960927
| 272.439613
| 30.394067
| 11.387856
| 11.56649
| 0
| 0
| 23.877221
| 28.767223
| 9.967957
| 0
| 0
| 0
| 87.055866
| 34.908446
| 35.05948
| 49.193333
| 57.510514
| 0
| 19.935914
| 0
| 77.049859
| 0
| 69.294986
| 0
| 0
| 0
| 0
| 0
| 0
| 75.805735
| 42.849773
| 13.847474
| 94.149353
| 24.265468
| 0
| 22.066803
| 0
| 240.7
| 59.115335
| 49.193333
| 0
| 48.458998
| 44.320609
| 0
| 32.046576
| 19.913841
| 0
| 19.935914
| 0
| 0
| 0
| 90.297803
| 38.438109
| 0.805122
| -5.8729
| 5.925989
| -1.435532
| 6.341408
| 0
| 0.352941
| 48
| 6
| 14
| 0
| 2
| 2
| 0
| 3
| 3
| 8
| 6
| 14
| 10
| 0
| 0
| 0
| 5
| 4.19664
| 170.2596
| 4
| 0
| 0
| 0
| 0
| 4
| 2
| 0
| 4
| 4
| 6
| 2
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 8
| 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
|
CC1=C(C2=CC3=C(C(=C(N3)C=C4C(C(=O)C(=N4)C=C5C(C(=O)C(=N5)C=C1N2)(C)CC(=O)O)(C)CC(=O)O)C)CCC(=O)O)CCC(=O)O
|
3,581
| 13.851294
| 13.851294
| 0.023221
| -1.023424
| 0.404801
| 526.722
| 480.354
| 526.351906
| 210
| 0
| 0.33052
| -0.477889
| 0.477889
| 0.33052
| 1.052632
| 1.631579
| 2.131579
| 16.365829
| 9.762301
| 2.420841
| -2.394014
| 2.34618
| -2.612596
| 5.928028
| -0.140601
| 3.16346
| 2.432436
| 1,202.543766
| 29.162408
| 24.839888
| 24.839888
| 17.443519
| 13.152136
| 13.152136
| 12.260415
| 12.260415
| 7.499244
| 7.499244
| 5.134045
| 5.134045
| -3.13
| 75,700,155.610598
| 31.089919
| 11.723499
| 6.463512
| 227.009681
| 25.207114
| 6.041841
| 0
| 11.814359
| 0
| 5.969305
| 9.589074
| 4.794537
| 0
| 0
| 72.741282
| 36.934124
| 42.183207
| 12.083682
| 19.490139
| 28.68659
| 0
| 20.100587
| 18.380568
| 78.930411
| 14.095344
| 47.674888
| 0
| 0
| 10.633577
| 0
| 0
| 0
| 64.578068
| 26.846274
| 11.332897
| 60.953349
| 42.111436
| 0
| 10.902925
| 0
| 103.67
| 34.924809
| 19.490139
| 0
| 23.30537
| 0
| 16.466376
| 6.923737
| 25.071274
| 67.646567
| 33.530255
| 0
| 2.061678
| 0
| 40.700016
| 16.710315
| 1.107329
| -1.586206
| 6.226645
| 3.665952
| 15.200856
| 5.413415
| 0.566667
| 38
| 3
| 8
| 0
| 0
| 0
| 1
| 1
| 2
| 5
| 3
| 8
| 10
| 0
| 0
| 0
| 2
| 4.0887
| 152.9672
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)C(C=C(C)C(=O)O)N(C)C(=O)C(C(C)(C)C)NC(=O)C(C(C)(C)C1=CN(C2=CC=CC=C21)C)NC
|
3,582
| 13.795817
| 13.795817
| 0.022748
| -1.024493
| 0.358317
| 512.695
| 468.343
| 512.336256
| 204
| 0
| 0.33052
| -0.477889
| 0.477889
| 0.33052
| 1.054054
| 1.648649
| 2.162162
| 16.365827
| 9.762367
| 2.41914
| -2.393909
| 2.335945
| -2.612543
| 5.926679
| -0.140601
| 3.239564
| 2.398013
| 1,156.108372
| 28.292164
| 23.892675
| 23.892675
| 17.032836
| 12.761792
| 12.761792
| 11.83752
| 11.83752
| 7.191531
| 7.191531
| 4.883506
| 4.883506
| -3.13
| 53,918,866.010992
| 30.096134
| 11.504556
| 6.604087
| 220.434768
| 25.623993
| 6.041841
| 0
| 11.814359
| 0
| 5.969305
| 9.589074
| 4.794537
| 0
| 0
| 72.741282
| 36.934124
| 35.135535
| 12.083682
| 19.490139
| 28.68659
| 0
| 20.517465
| 11.332897
| 78.930411
| 14.095344
| 47.674888
| 0
| 0
| 10.633577
| 0
| 0
| 0
| 64.994947
| 19.798602
| 11.332897
| 60.953349
| 42.111436
| 0
| 10.902925
| 0
| 114.53
| 34.924809
| 19.490139
| 0
| 23.30537
| 0
| 16.466376
| 6.923737
| 25.071274
| 78.928472
| 15.617556
| 0
| 0
| 0
| 43.827885
| 16.615636
| 0.983463
| -1.596728
| 6.088023
| 3.537479
| 15.137388
| 3.406853
| 0.551724
| 37
| 4
| 8
| 0
| 0
| 0
| 1
| 1
| 2
| 4
| 4
| 8
| 10
| 0
| 0
| 0
| 2
| 4.0783
| 148.3469
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 1
| 3
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)C(C=C(C)C(=O)O)N(C)C(=O)C(C(C)(C)C)NC(=O)C(C(C)(C)C1=CNC2=CC=CC=C21)NC
|
3,583
| 11.010061
| 11.010061
| 0.522305
| -1.253193
| 0.7531
| 414.546
| 380.274
| 414.25076
| 162
| 0
| 0.243411
| -0.35745
| 0.35745
| 0.243411
| 0.633333
| 0.966667
| 1.266667
| 16.632311
| 9.960297
| 2.428786
| -2.424265
| 2.328491
| -2.572532
| 5.638847
| -0.912136
| 2.662185
| 1.526387
| 818.926877
| 21.62311
| 18.466794
| 18.466794
| 14.005097
| 10.586419
| 10.586419
| 10.05529
| 10.05529
| 6.364895
| 6.364895
| 4.528435
| 4.528435
| -1.8
| 3,845,473.065573
| 21.432742
| 7.409076
| 4.300526
| 178.611309
| 28.652842
| 26.179026
| 0
| 11.574222
| 0
| 0
| 0
| 0
| 0
| 0
| 48.530937
| 11.126903
| 11.126903
| 41.404452
| 28.652842
| 0
| 0
| 0
| 0
| 11.574222
| 67.583477
| 59.65784
| 0
| 11.126903
| 0
| 0
| 0
| 0
| 86.762594
| 21.047948
| 0
| 11.126903
| 48.530937
| 0
| 11.126903
| 0
| 58.92
| 11.574222
| 10.213055
| 0
| 0
| 26.303277
| 44.30938
| 0
| 0
| 48.530937
| 28.190688
| 9.473726
| 12.925386
| 0
| 0
| 22.020122
| 3.647796
| -2.506386
| 15.771606
| 0
| 3.89001
| 8.418132
| 0.5
| 30
| 2
| 6
| 0
| 2
| 2
| 2
| 0
| 2
| 4
| 2
| 6
| 3
| 0
| 2
| 2
| 4
| 1.857
| 115.2604
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C[N+]1(CCOC(C1)(C2=CC=C(C=C2)C3=CC=C(C=C3)C4(C[N+](CCO4)(C)C)O)O)C
|
3,584
| 10.357191
| 10.357191
| 0.138415
| -0.762815
| 0.280148
| 336.472
| 304.216
| 336.23006
| 136
| 0
| 0.302851
| -0.48123
| 0.48123
| 0.302851
| 1.125
| 1.875
| 2.625
| 16.595241
| 10.123269
| 2.344505
| -1.992928
| 2.268029
| -2.003797
| 5.660609
| -0.136605
| 3.300324
| 2.036874
| 425.354786
| 17.62311
| 14.771037
| 14.771037
| 11.630229
| 9.167484
| 9.167484
| 6.28736
| 6.28736
| 3.959765
| 3.959765
| 2.416804
| 2.416804
| -1.39
| 287,814.685063
| 20.654228
| 12.963462
| 11.192921
| 145.462046
| 14.949918
| 6.103966
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 56.221501
| 38.52493
| 6.420822
| 12.207933
| 19.744455
| 5.969305
| 0
| 0
| 0
| 83.023031
| 0
| 36.456121
| 0
| 0
| 0
| 0
| 0
| 0
| 34.494259
| 9.5314
| 0
| 64.711132
| 36.456121
| 0
| 0
| 0
| 70.06
| 12.073272
| 9.901065
| 0
| 18.628754
| 12.841643
| 19.262465
| 19.262465
| 6.07602
| 18.22806
| 19.075777
| 9.84339
| 5.552312
| 0
| 10.357191
| 18.372315
| 0
| -0.762815
| 0
| 19.936978
| 2.210686
| 0
| 0.65
| 24
| 2
| 4
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 2
| 4
| 14
| 0
| 1
| 1
| 1
| 4.3987
| 96.9506
| 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
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
|
CCCCCC=CCC1C(O1)C=CC(CC=CCCCC(=O)O)O
|
3,585
| 10.351415
| 10.351415
| 0.068437
| -0.74888
| 0.280148
| 336.472
| 304.216
| 336.23006
| 136
| 0
| 0.302851
| -0.48123
| 0.48123
| 0.302851
| 1.083333
| 1.833333
| 2.583333
| 16.606923
| 10.102658
| 2.415734
| -1.987396
| 2.290829
| -2.128741
| 5.66061
| -0.136604
| 3.322114
| 2.040966
| 425.354786
| 17.62311
| 14.771037
| 14.771037
| 11.647066
| 9.167484
| 9.167484
| 6.253857
| 6.253857
| 4.00128
| 4.00128
| 2.498245
| 2.498245
| -1.39
| 299,518.460041
| 20.654228
| 12.963462
| 10.396816
| 145.462046
| 14.949918
| 12.207933
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 56.221501
| 38.52493
| 6.420822
| 6.103966
| 19.744455
| 5.969305
| 0
| 0
| 0
| 83.023031
| 0
| 36.456121
| 0
| 0
| 0
| 0
| 0
| 0
| 34.494259
| 9.5314
| 0
| 64.711132
| 36.456121
| 0
| 0
| 0
| 70.06
| 12.073272
| 9.901065
| 0
| 18.628754
| 6.420822
| 25.683286
| 19.262465
| 6.07602
| 18.22806
| 19.075777
| 9.84339
| 5.512914
| 0
| 10.351415
| 18.526506
| 0
| -0.74888
| 0
| 19.819831
| 2.204882
| 0
| 0.65
| 24
| 2
| 4
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 2
| 4
| 14
| 0
| 1
| 1
| 1
| 4.3987
| 96.9506
| 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
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
|
CCCCCC=CCC1C(O1)C(C=CCC=CCCCC(=O)O)O
|
3,586
| 12.692609
| 12.692609
| 0.117567
| -0.956996
| 0.174471
| 505.571
| 474.323
| 505.221286
| 194
| 0
| 0.339222
| -0.461184
| 0.461184
| 0.339222
| 0.648649
| 1.054054
| 1.378378
| 16.561088
| 9.841805
| 2.358107
| -2.320406
| 2.289105
| -2.394389
| 5.896895
| -0.041092
| 2.962939
| 1.790516
| 991.725896
| 26.348878
| 20.876188
| 20.876188
| 18.027606
| 12.243335
| 12.243335
| 8.764159
| 8.764159
| 5.780726
| 5.780726
| 3.624719
| 3.624719
| -4.14
| 202,855,033.672521
| 27.447598
| 14.426783
| 8.786414
| 215.773985
| 14.210589
| 19.820646
| 0
| 0
| 0
| 17.907916
| 14.951936
| 14.383612
| 0
| 0
| 32.607024
| 42.819024
| 37.181061
| 22.105345
| 28.5942
| 17.907916
| 0
| 14.951936
| 5.41499
| 39.027845
| 19.820646
| 90.269618
| 0
| 0
| 0
| 0
| 0
| 0
| 52.680497
| 14.210589
| 5.41499
| 70.101811
| 73.579264
| 0
| 0
| 0
| 117.57
| 23.322906
| 14.383612
| 0
| 19.820646
| 23.111176
| 25.683286
| 18.590531
| 54.988733
| 0
| 21.875673
| 14.210589
| 16.921238
| 0
| 49.943112
| 0
| -0.076184
| -1.699431
| 9.717438
| 13.1911
| 1.752726
| 0
| 0.357143
| 37
| 0
| 9
| 0
| 0
| 0
| 0
| 3
| 3
| 9
| 0
| 9
| 14
| 0
| 0
| 0
| 3
| 4.6992
| 134.7505
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 3
| 3
| 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
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
CCCCCCC(COC(=O)C1=CN=CC=C1)(COC(=O)C2=CN=CC=C2)COC(=O)C3=CN=CC=C3
|
3,587
| 6.572245
| 6.572245
| 0.205031
| -1.481636
| 0.402356
| 373.321
| 368.281
| 369.821094
| 94
| 0
| 0.166723
| -0.11807
| 0.166723
| 0.11807
| 0.882353
| 1.411765
| 2
| 35.540386
| 9.840458
| 2.827061
| -2.340652
| 2.777235
| -2.453973
| 6.655249
| 0.419846
| 2.732651
| 2.317184
| 467.274872
| 12.800965
| 8.032503
| 13.324005
| 7.703248
| 4.846128
| 7.550351
| 4.506784
| 8.286387
| 3.896353
| 8.605798
| 3.081312
| 6.596538
| 1.51
| 7,629.560337
| 13.491101
| 3.580607
| 1.150417
| 133.749894
| 0
| 9.748345
| 4.333354
| 0
| 0
| 0
| 0
| 0
| 0
| 34.80282
| 58.5558
| 0
| 11.835812
| 15.441661
| 0
| 81.206579
| 0
| 0
| 11.835812
| 19.458787
| 0
| 22.216613
| 0
| 0
| 0
| 0
| 0
| 81.206579
| 19.458787
| 0
| 11.835812
| 0
| 22.216613
| 0
| 0
| 0
| 0
| 14.081699
| 0
| 0
| 27.277473
| 0
| 0
| 0
| 0
| 12.15204
| 0
| 81.206579
| -1.481636
| 44.452353
| -2.446042
| 0.11338
| 0
| -0.469907
| 0
| 3.692963
| 0
| 0
| 0.6
| 17
| 0
| 0
| 3
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 7
| 0
| 1
| 0
| 1
| 3
| 5.2415
| 76.098
| 0
| 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
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 0
| 0
|
C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl
|
3,588
| 9.289717
| 9.289717
| 0.266065
| -0.518958
| 0.625567
| 145.246
| 126.094
| 145.146664
| 62
| 0
| 0.059133
| -0.390472
| 0.390472
| 0.059133
| 1.5
| 2
| 2.3
| 16.280967
| 10.000112
| 2.107705
| -2.16418
| 2.1166
| -2.2034
| 4.654956
| 0.067832
| 1.59291
| 3.205455
| 83.748606
| 8.198671
| 7.223234
| 7.223234
| 4.416502
| 3.896092
| 3.896092
| 3.681947
| 3.681947
| 1.448046
| 1.448046
| 0.856648
| 0.856648
| -0.08
| 81.238399
| 9.92
| 3.937882
| 7.92
| 63.42797
| 10.840195
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 40.033676
| 6.041841
| 5.601051
| 5.106527
| 0
| 0
| 0
| 5.733667
| 51.676568
| 0
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 16.749419
| 0
| 0
| 40.033676
| 0
| 0
| 0
| 0
| 46.25
| 5.601051
| 5.106527
| 0
| 6.041841
| 0
| 19.262465
| 0
| 0
| 20.771212
| 0
| 5.733667
| 0
| 0
| 0
| 9.289717
| 5.021164
| 0
| 0.266065
| 2.86081
| 5.645577
| 0
| 1
| 10
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 2
| 4
| 0
| 0
| 0
| 0
| 1.2748
| 43.7982
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(CCCC(C)(C)O)N
|
3,589
| 13.395795
| 13.395795
| 0.141118
| -0.971529
| 0.372796
| 574.671
| 532.335
| 574.289031
| 226
| 0
| 0.404704
| -0.438727
| 0.438727
| 0.404704
| 0.95122
| 1.634146
| 2.195122
| 16.578336
| 9.835863
| 2.359878
| -2.336147
| 2.295335
| -2.406306
| 6.215906
| -0.120374
| 2.912097
| 2.656802
| 1,150.60414
| 30.852642
| 24.964245
| 24.964245
| 19.373049
| 13.318065
| 13.318065
| 10.249255
| 10.249255
| 7.273721
| 7.273721
| 5.210954
| 5.210954
| -3.38
| 412,345,161.773859
| 33.824465
| 15.574094
| 8.800696
| 240.966462
| 34.734771
| 6.103966
| 11.887211
| 5.783245
| 5.90718
| 6.09324
| 14.383612
| 4.794537
| 0
| 0
| 38.151555
| 37.835327
| 51.579325
| 24.008938
| 42.862464
| 23.56691
| 0
| 5.316789
| 17.56948
| 64.635602
| 28.43919
| 58.872474
| 0
| 0
| 11.050456
| 4.794537
| 0
| 0
| 82.525932
| 38.067926
| 11.835812
| 34.11577
| 58.872474
| 0
| 0
| 0
| 152.48
| 54.086742
| 19.178149
| 0
| 28.67906
| 11.993926
| 6.07602
| 26.371635
| 40.21911
| 19.923495
| 5.316789
| 29.417982
| 28.406224
| 0
| 50.632133
| 2.543319
| 6.294322
| -2.041067
| 0
| 5.110323
| 7.169985
| 6.051428
| 0.533333
| 41
| 3
| 11
| 1
| 1
| 2
| 0
| 0
| 0
| 9
| 2
| 11
| 5
| 0
| 0
| 0
| 2
| 2.7133
| 151.5661
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C=C(C1OC)C2=O)C)OC)OC(=O)N)C)C)OC)OC
|
3,590
| 11.68212
| 11.68212
| 0.244922
| -0.438579
| 0.4513
| 369.417
| 346.233
| 369.157623
| 142
| 0
| 0.307657
| -0.480981
| 0.480981
| 0.307657
| 1.222222
| 2.037037
| 2.777778
| 16.587407
| 9.530671
| 2.646323
| -2.562016
| 2.622778
| -2.646981
| 5.725303
| -0.151756
| 2.95227
| 1.713087
| 877.568097
| 18.921921
| 15.728578
| 15.728578
| 12.913558
| 9.487845
| 9.487845
| 8.08622
| 8.08622
| 6.670833
| 6.670833
| 5.737369
| 5.737369
| -2.34
| 1,877,109.158567
| 16.806225
| 5.58014
| 2.161613
| 157.616121
| 19.110499
| 6.103966
| 17.60299
| 0
| 0
| 11.938611
| 9.589074
| 0
| 0
| 0
| 12.142387
| 44.13991
| 36.785663
| 0
| 23.799663
| 11.938611
| 0
| 4.89991
| 5.917906
| 50.353882
| 13.592428
| 35.411677
| 0
| 11.499024
| 9.473726
| 0
| 11.499024
| 0
| 48.680722
| 26.161749
| 5.917906
| 31.395199
| 24.284774
| 0
| 0
| 0
| 65.07
| 6.103966
| 9.589074
| 0
| 29.375473
| 17.540864
| 24.949851
| 19.410926
| 0
| 12.142387
| 24.089969
| 14.210589
| 17.492479
| 0
| 25.693143
| 0
| 2.153392
| 0.711937
| 4.275364
| 5.308982
| 3.773954
| 2.174082
| 0.52381
| 27
| 0
| 6
| 2
| 2
| 4
| 1
| 0
| 1
| 6
| 0
| 6
| 2
| 0
| 1
| 1
| 5
| 1.9886
| 96.768
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)OC(=O)C)CCN3C
|
3,591
| 12.20059
| 12.20059
| 0.024905
| -0.612957
| 0.78854
| 302.282
| 288.17
| 302.079038
| 114
| 0
| 0.173909
| -0.507679
| 0.507679
| 0.173909
| 1.136364
| 1.909091
| 2.590909
| 16.494145
| 9.950414
| 2.306694
| -2.259402
| 2.420856
| -2.200179
| 6.022894
| 0.084414
| 2.45355
| 1.983603
| 752.541518
| 15.853007
| 11.737594
| 11.737594
| 10.490402
| 6.620355
| 6.620355
| 5.003112
| 5.003112
| 3.559669
| 3.559669
| 2.518378
| 2.518378
| -2.89
| 96,144.827221
| 14.064397
| 5.142069
| 2.28227
| 125.713748
| 24.793308
| 28.915953
| 17.282269
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 6.066367
| 17.696186
| 12.132734
| 13.530619
| 29.587845
| 5.783245
| 0
| 0
| 0
| 12.524788
| 7.109798
| 41.458738
| 0
| 28.747559
| 9.473726
| 0
| 28.747559
| 0
| 28.212625
| 0
| 0
| 28.446228
| 30.331835
| 0
| 0
| 0
| 96.22
| 6.103966
| 20.114119
| 0
| 40.765565
| 11.312963
| 6.066367
| 19.242532
| 12.132734
| 0
| 0
| 9.473726
| 10.658062
| 0
| 12.20059
| 29.10212
| 0.659182
| -0.408705
| 7.101842
| -0.588052
| 0
| 1.441628
| 0.1875
| 22
| 3
| 6
| 0
| 1
| 1
| 2
| 0
| 2
| 6
| 3
| 6
| 2
| 0
| 0
| 0
| 3
| 2.5185
| 76.7469
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 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
|
COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O
|
3,592
| 12.892603
| 12.892603
| 0.045719
| -1.771235
| 0.184717
| 610.565
| 576.293
| 610.18977
| 236
| 0
| 0.228728
| -0.506907
| 0.506907
| 0.228728
| 0.837209
| 1.534884
| 2.232558
| 16.730602
| 9.949221
| 2.472153
| -2.420299
| 2.432403
| -2.612607
| 6.02332
| -0.318254
| 2.970967
| 1.303997
| 1,319.303868
| 31.162043
| 23.087265
| 23.087265
| 20.387157
| 13.505219
| 13.505219
| 10.627871
| 10.627871
| 7.702311
| 7.702311
| 5.202473
| 5.202473
| -3.25
| 2,630,332,649.490788
| 31.183469
| 12.39376
| 6.083571
| 244.506741
| 69.273397
| 71.643718
| 23.572295
| 6.290027
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 6.066367
| 24.619923
| 12.132734
| 26.241468
| 74.067934
| 5.783245
| 0
| 0
| 0
| 80.86031
| 13.71668
| 41.458738
| 0
| 28.747559
| 14.210589
| 0
| 28.747559
| 0
| 121.763928
| 14.210589
| 0
| 35.369965
| 30.331835
| 0
| 0
| 0
| 234.29
| 85.65539
| 45.646756
| 0
| 34.98232
| 5.563451
| 6.066367
| 32.232636
| 6.066367
| 0
| 0
| 28.421178
| 33.136892
| 0
| 12.892603
| 82.248829
| 0.37346
| -0.998558
| 6.897093
| -15.908523
| 0.964215
| 1.393991
| 0.535714
| 43
| 8
| 15
| 0
| 3
| 3
| 2
| 0
| 2
| 15
| 8
| 15
| 7
| 0
| 2
| 2
| 5
| -1.1566
| 140.6989
| 0
| 6
| 6
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 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
|
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O
|
3,593
| 13.221446
| 13.221446
| 0.167124
| -1.255467
| 0.737341
| 388.469
| 366.293
| 388.133651
| 144
| 0
| 0.249594
| -0.547832
| 0.547832
| 0.249594
| 1.111111
| 1.740741
| 2.333333
| 32.166906
| 9.938893
| 2.664959
| -2.508417
| 2.53062
| -2.738834
| 8.013145
| -0.312424
| 2.979578
| 1.653553
| 825.503485
| 19.72325
| 15.631821
| 16.448318
| 12.560185
| 8.927808
| 9.807461
| 8.279072
| 10.049957
| 5.631468
| 7.188632
| 4.466715
| 6.134011
| -2.06
| 939,067.7528
| 18.310152
| 5.717745
| 2.496585
| 161.629597
| 19.700884
| 17.457554
| 0
| 11.814359
| 0
| 0
| 14.905863
| 0
| 0
| 11.761885
| 30.331835
| 33.2584
| 4.747022
| 17.674006
| 19.490139
| 29.54555
| 0
| 15.116608
| 0
| 61.604227
| 0
| 35.895287
| 0
| 0
| 10.423316
| 0
| 0
| 11.761885
| 55.450921
| 14.383612
| 0
| 39.300241
| 30.331835
| 0
| 0
| 0
| 92.78
| 34.50471
| 19.490139
| 0
| 17.188232
| 0
| 5.563451
| 16.661795
| 18.747384
| 44.17931
| 5.316789
| 0
| -0.673527
| 1.415143
| 40.685873
| 14.536768
| 0.113503
| -1.752024
| 7.187088
| 0
| 7.32051
| 0
| 0.526316
| 27
| 1
| 7
| 0
| 3
| 3
| 1
| 0
| 1
| 6
| 1
| 8
| 3
| 0
| 3
| 3
| 4
| 0.0764
| 98.1307
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 3
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1(C(N2C(S1)C(C2=O)N3C(=O)C(NC3(C)C)C4=CC=CC=C4)C(=O)[O-])C
|
3,594
| 13.233792
| 13.233792
| 0.151499
| -1.005467
| 0.760095
| 389.477
| 366.293
| 389.140927
| 144
| 0
| 0.327399
| -0.479673
| 0.479673
| 0.327399
| 1.111111
| 1.740741
| 2.333333
| 32.166906
| 9.938893
| 2.678723
| -2.500244
| 2.532453
| -2.73147
| 8.013151
| -0.17029
| 2.979578
| 1.653553
| 825.503485
| 19.72325
| 15.670786
| 16.487283
| 12.560185
| 8.94729
| 9.826943
| 8.298274
| 10.069159
| 5.642123
| 7.199287
| 4.485679
| 6.157567
| -2.06
| 939,067.7528
| 18.310152
| 5.717745
| 2.496585
| 161.629597
| 14.906347
| 23.499395
| 0
| 11.814359
| 0
| 5.969305
| 14.905863
| 4.794537
| 0
| 11.761885
| 30.331835
| 33.2584
| 4.747022
| 5.66286
| 19.490139
| 29.54555
| 0
| 15.116608
| 0
| 61.604227
| 0
| 35.895287
| 0
| 0
| 5.316789
| 0
| 0
| 11.761885
| 60.557449
| 14.383612
| 0
| 39.300241
| 30.331835
| 0
| 0
| 0
| 89.95
| 34.50471
| 19.490139
| 0
| 17.188232
| 0
| 5.563451
| 16.661795
| 4.89991
| 58.026784
| 5.316789
| 0
| -0.611027
| 1.455143
| 40.920016
| 12.576614
| 0.139128
| -1.446399
| 7.374658
| 0
| 7.425202
| 0
| 0.526316
| 27
| 2
| 7
| 0
| 3
| 3
| 1
| 0
| 1
| 5
| 2
| 8
| 3
| 0
| 3
| 3
| 4
| 1.4111
| 100.7595
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1(C(N2C(S1)C(C2=O)N3C(=O)C(NC3(C)C)C4=CC=CC=C4)C(=O)O)C
|
3,595
| 12.111969
| 12.111969
| 0.013946
| -0.802132
| 0.525882
| 488.665
| 444.313
| 488.313789
| 196
| 0
| 0.305227
| -0.461585
| 0.461585
| 0.305227
| 0.914286
| 1.571429
| 2.228571
| 16.700067
| 9.339596
| 2.710874
| -2.707497
| 2.738111
| -2.681932
| 5.668558
| -0.262195
| 3.148077
| 1.594726
| 939.456485
| 25.551677
| 22.557005
| 22.557005
| 16.247544
| 13.628166
| 13.628166
| 13.710935
| 13.710935
| 11.615105
| 11.615105
| 10.318156
| 10.318156
| -1.56
| 45,558,604.324126
| 25.104772
| 7.967454
| 3.442742
| 209.696785
| 19.317116
| 6.103966
| 0
| 0
| 6.290027
| 11.938611
| 9.589074
| 0
| 0
| 0
| 41.039508
| 72.523619
| 24.835569
| 18.283953
| 28.906191
| 11.938611
| 0
| 0
| 45.331586
| 111.909871
| 0
| 11.835185
| 0
| 0
| 0
| 0
| 0
| 0
| 35.543097
| 23.799663
| 45.331586
| 93.411912
| 11.835185
| 0
| 0
| 0
| 82.06
| 29.882255
| 14.695602
| 0
| 28.635098
| 23.671624
| 18.414748
| 39.530761
| 6.26208
| 0
| 34.618686
| 14.210589
| 17.381185
| 0
| 24.069732
| 11.987927
| 0.760319
| 0.070681
| 0
| 7.26277
| 14.800719
| 0
| 0.862069
| 35
| 1
| 6
| 4
| 1
| 5
| 0
| 0
| 0
| 6
| 1
| 6
| 2
| 4
| 0
| 4
| 5
| 5.3773
| 130.6638
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 0
| 0
| 0
| 2
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)OC1CC2C3(CCC4C(CCCC4(C3CC(C2(C5C1=COC5OC(=O)C)C)O)C)(C)C)C
|
3,596
| 10.018815
| 10.018815
| 0.030683
| -0.252193
| 0.550693
| 406.907
| 400.859
| 403.849896
| 112
| 0
| 0.138795
| -0.506033
| 0.506033
| 0.138795
| 0.619048
| 0.952381
| 1.285714
| 35.50224
| 10.024991
| 2.204867
| -2.138208
| 2.440427
| -1.949061
| 6.449214
| 0.463071
| 2.423106
| 2.64145
| 615.577029
| 15.894823
| 10.024021
| 14.559595
| 9.734959
| 5.442914
| 7.710701
| 4.139487
| 6.524217
| 2.833849
| 5.06317
| 1.769873
| 3.195995
| -0.22
| 36,043.700638
| 17.138877
| 6.492315
| 3.262408
| 150.261504
| 10.213055
| 11.499024
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 69.605639
| 12.132734
| 17.547725
| 30.1358
| 10.213055
| 69.605639
| 0
| 0
| 0
| 6.420822
| 0
| 53.395437
| 0
| 11.499024
| 0
| 0
| 11.499024
| 69.605639
| 10.213055
| 6.420822
| 0
| 11.126903
| 12.132734
| 30.1358
| 0
| 0
| 40.46
| 0
| 10.213055
| 0
| 59.182548
| 0
| 0
| 12.132734
| 0
| 0
| 0
| 69.605639
| 0
| 35.692816
| 0
| 20.632948
| 0.42537
| -0.504386
| 2.632326
| -0.045741
| 0
| 0
| 0.076923
| 21
| 2
| 2
| 0
| 0
| 0
| 2
| 0
| 2
| 2
| 2
| 8
| 2
| 0
| 0
| 0
| 2
| 6.609
| 89.0796
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=C(C(=C(C(=C1Cl)Cl)CC2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl
|
3,597
| 11.626691
| 11.626691
| 0.16966
| -4.125042
| 0.148055
| 407.576
| 361.208
| 407.316446
| 164
| 0
| 0.267577
| -0.756119
| 0.756119
| 0.267577
| 0.666667
| 1.037037
| 1.444444
| 31.204694
| 10.045229
| 2.124139
| -2.267752
| 2.37777
| -2.372193
| 7.453977
| -0.87
| 2.56594
| 3.311005
| 371.683333
| 20.435029
| 18.548236
| 19.442663
| 12.767767
| 11.172622
| 12.633216
| 8.723786
| 10.134611
| 4.7588
| 5.756404
| 2.936716
| 3.669214
| 0.07
| 395,519.121599
| 27.07
| 16.973335
| 22.223433
| 168.578833
| 18.423937
| 13.151638
| 0
| 0
| 7.822697
| 0
| 4.565048
| 0
| 0
| 0
| 90.394418
| 6.420822
| 0
| 27.749898
| 22.988985
| 7.822697
| 0
| 0
| 0
| 96.81524
| 40.901536
| 0
| 0
| 0
| 4.893412
| 0
| 0
| 7.822697
| 45.384567
| 13.612543
| 0
| 96.81524
| 0
| 0
| 0
| 0
| 58.59
| 7.822697
| 9.45846
| 0
| 13.213764
| 11.027787
| 19.262465
| 70.629038
| 0
| 21.143016
| 6.923737
| 9.047494
| 22.101208
| 0
| 11.626691
| 0
| 0
| 0
| 0
| 17.914235
| 3.304541
| 1.85888
| 1
| 27
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 6
| 20
| 0
| 0
| 0
| 0
| 5.6755
| 112.7219
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 13
| 0
|
CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C
|
3,598
| 11.737802
| 11.737802
| 0.23216
| -3.875042
| 0.145703
| 408.584
| 361.208
| 408.323722
| 164
| 0
| 0.47189
| -0.328991
| 0.47189
| 0.328991
| 0.666667
| 1.037037
| 1.444444
| 31.204694
| 10.045229
| 2.214151
| -2.235148
| 2.426878
| -2.369397
| 7.469295
| -0.869965
| 2.56594
| 3.311005
| 371.683333
| 20.435029
| 18.587201
| 19.481628
| 12.767767
| 11.190048
| 12.685493
| 8.745128
| 10.198637
| 4.768861
| 5.786587
| 2.94383
| 3.690557
| 0.07
| 395,519.121599
| 27.07
| 16.973335
| 22.223433
| 168.578833
| 9.376442
| 13.151638
| 0
| 0
| 0
| 7.822697
| 9.047494
| 4.565048
| 0
| 0
| 90.394418
| 6.420822
| 0
| 27.749898
| 22.988985
| 7.822697
| 0
| 0
| 0
| 96.81524
| 40.901536
| 0
| 0
| 0
| 0
| 0
| 0
| 7.822697
| 50.277979
| 13.612543
| 0
| 96.81524
| 0
| 0
| 0
| 0
| 55.76
| 7.822697
| 9.45846
| 0
| 6.606882
| 17.634669
| 12.841643
| 77.049859
| 0
| 21.143016
| 6.923737
| 9.047494
| 22.462319
| 0
| 9.619303
| 0
| 0
| 0
| 0
| 18.081517
| 3.472311
| 2.170105
| 1
| 27
| 1
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 6
| 20
| 0
| 0
| 0
| 0
| 6.3075
| 114.9407
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 13
| 0
|
CCCCCCCCCCCCCCCCOP(=O)(O)OCC[N+](C)(C)C
|
3,599
| 2.429097
| 2.429097
| 0.431021
| 0.431021
| 0.159659
| 502.746
| 460.41
| 502.333702
| 194
| 0
| 0.141205
| -0.318458
| 0.318458
| 0.141205
| 0.394737
| 0.657895
| 0.947368
| 15.339553
| 9.999932
| 2.401841
| -2.377002
| 2.489084
| -2.438025
| 5.784707
| -0.915205
| 3.446711
| 1.067558
| 1,245.184555
| 26.329852
| 23.529373
| 23.529373
| 18.383777
| 14.401809
| 14.401809
| 12.572784
| 12.572784
| 9.218651
| 9.218651
| 7.414441
| 7.414441
| -3.2
| 657,624,534.190769
| 25.098427
| 9.836877
| 4.30268
| 228.909939
| 8.966062
| 12.083682
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 97.061873
| 47.937092
| 22.253806
| 41.280201
| 8.966062
| 0
| 0
| 0
| 0
| 37.766968
| 41.280201
| 119.315679
| 0
| 22.253806
| 0
| 0
| 0
| 0
| 50.246262
| 0
| 0
| 60.020774
| 97.061873
| 0
| 22.253806
| 0
| 0
| 0
| 0
| 0
| 0
| 12.083682
| 8.966062
| 83.280411
| 0
| 0
| 125.252561
| 0
| 2.038144
| 0
| 0
| 0
| 11.682354
| 0
| 37.005866
| 5.150579
| 2.406669
| 9.716389
| 0.333333
| 38
| 0
| 2
| 2
| 0
| 2
| 4
| 0
| 4
| 0
| 0
| 2
| 9
| 0
| 0
| 0
| 6
| 8.2396
| 159.8608
| 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
| 4
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
|
C[N+](C)(CCCCCC[N+](C)(C)C1C2=CC=CC=C2C3=CC=CC=C13)C4C5=CC=CC=C5C6=CC=CC=C46
|
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