Unnamed: 0
int64 | MaxAbsEStateIndex
float64 | MaxEStateIndex
float64 | MinAbsEStateIndex
float64 | MinEStateIndex
float64 | qed
float64 | MolWt
float64 | HeavyAtomMolWt
float64 | ExactMolWt
float64 | NumValenceElectrons
int64 | NumRadicalElectrons
int64 | MaxPartialCharge
float64 | MinPartialCharge
float64 | MaxAbsPartialCharge
float64 | MinAbsPartialCharge
float64 | FpDensityMorgan1
float64 | FpDensityMorgan2
float64 | FpDensityMorgan3
float64 | BCUT2D_MWHI
float64 | BCUT2D_MWLOW
float64 | BCUT2D_CHGHI
float64 | BCUT2D_CHGLO
float64 | BCUT2D_LOGPHI
float64 | BCUT2D_LOGPLOW
float64 | BCUT2D_MRHI
float64 | BCUT2D_MRLOW
float64 | AvgIpc
float64 | BalabanJ
float64 | BertzCT
float64 | Chi0
float64 | Chi0n
float64 | Chi0v
float64 | Chi1
float64 | Chi1n
float64 | Chi1v
float64 | Chi2n
float64 | Chi2v
float64 | Chi3n
float64 | Chi3v
float64 | Chi4n
float64 | Chi4v
float64 | HallKierAlpha
float64 | Ipc
float64 | Kappa1
float64 | Kappa2
float64 | Kappa3
float64 | LabuteASA
float64 | PEOE_VSA1
float64 | PEOE_VSA10
float64 | PEOE_VSA11
float64 | PEOE_VSA12
float64 | PEOE_VSA13
float64 | PEOE_VSA14
float64 | PEOE_VSA2
float64 | PEOE_VSA3
float64 | PEOE_VSA4
float64 | PEOE_VSA5
float64 | PEOE_VSA6
float64 | PEOE_VSA7
float64 | PEOE_VSA8
float64 | PEOE_VSA9
float64 | SMR_VSA1
float64 | SMR_VSA10
float64 | SMR_VSA2
float64 | SMR_VSA3
float64 | SMR_VSA4
float64 | SMR_VSA5
float64 | SMR_VSA6
float64 | SMR_VSA7
float64 | SMR_VSA8
float64 | SMR_VSA9
float64 | SlogP_VSA1
float64 | SlogP_VSA10
float64 | SlogP_VSA11
float64 | SlogP_VSA12
float64 | SlogP_VSA2
float64 | SlogP_VSA3
float64 | SlogP_VSA4
float64 | SlogP_VSA5
float64 | SlogP_VSA6
float64 | SlogP_VSA7
float64 | SlogP_VSA8
float64 | SlogP_VSA9
float64 | TPSA
float64 | EState_VSA1
float64 | EState_VSA10
float64 | EState_VSA11
float64 | EState_VSA2
float64 | EState_VSA3
float64 | EState_VSA4
float64 | EState_VSA5
float64 | EState_VSA6
float64 | EState_VSA7
float64 | EState_VSA8
float64 | EState_VSA9
float64 | VSA_EState1
float64 | VSA_EState10
float64 | VSA_EState2
float64 | VSA_EState3
float64 | VSA_EState4
float64 | VSA_EState5
float64 | VSA_EState6
float64 | VSA_EState7
float64 | VSA_EState8
float64 | VSA_EState9
float64 | FractionCSP3
float64 | HeavyAtomCount
int64 | NHOHCount
int64 | NOCount
int64 | NumAliphaticCarbocycles
int64 | NumAliphaticHeterocycles
int64 | NumAliphaticRings
int64 | NumAromaticCarbocycles
int64 | NumAromaticHeterocycles
int64 | NumAromaticRings
int64 | NumHAcceptors
int64 | NumHDonors
int64 | NumHeteroatoms
int64 | NumRotatableBonds
int64 | NumSaturatedCarbocycles
int64 | NumSaturatedHeterocycles
int64 | NumSaturatedRings
int64 | RingCount
int64 | MolLogP
float64 | MolMR
float64 | fr_Al_COO
int64 | fr_Al_OH
int64 | fr_Al_OH_noTert
int64 | fr_ArN
int64 | fr_Ar_COO
int64 | fr_Ar_N
int64 | fr_Ar_NH
int64 | fr_Ar_OH
int64 | fr_COO
int64 | fr_COO2
int64 | fr_C_O
int64 | fr_C_O_noCOO
int64 | fr_C_S
int64 | fr_HOCCN
int64 | fr_Imine
int64 | fr_NH0
int64 | fr_NH1
int64 | fr_NH2
int64 | fr_N_O
int64 | fr_Ndealkylation1
int64 | fr_Ndealkylation2
int64 | fr_Nhpyrrole
int64 | fr_SH
int64 | fr_aldehyde
int64 | fr_alkyl_carbamate
int64 | fr_alkyl_halide
int64 | fr_allylic_oxid
int64 | fr_amide
int64 | fr_amidine
int64 | fr_aniline
int64 | fr_aryl_methyl
int64 | fr_azide
int64 | fr_azo
int64 | fr_barbitur
int64 | fr_benzene
int64 | fr_benzodiazepine
int64 | fr_bicyclic
int64 | fr_diazo
int64 | fr_dihydropyridine
int64 | fr_epoxide
int64 | fr_ester
int64 | fr_ether
int64 | fr_furan
int64 | fr_guanido
int64 | fr_halogen
int64 | fr_hdrzine
int64 | fr_hdrzone
int64 | fr_imidazole
int64 | fr_imide
int64 | fr_isocyan
int64 | fr_isothiocyan
int64 | fr_ketone
int64 | fr_ketone_Topliss
int64 | fr_lactam
int64 | fr_lactone
int64 | fr_methoxy
int64 | fr_morpholine
int64 | fr_nitrile
int64 | fr_nitro
int64 | fr_nitro_arom
int64 | fr_nitro_arom_nonortho
int64 | fr_nitroso
int64 | fr_oxazole
int64 | fr_oxime
int64 | fr_para_hydroxylation
int64 | fr_phenol
int64 | fr_phenol_noOrthoHbond
int64 | fr_phos_acid
int64 | fr_phos_ester
int64 | fr_piperdine
int64 | fr_piperzine
int64 | fr_priamide
int64 | fr_prisulfonamd
int64 | fr_pyridine
int64 | fr_quatN
int64 | fr_sulfide
int64 | fr_sulfonamd
int64 | fr_sulfone
int64 | fr_term_acetylene
int64 | fr_tetrazole
int64 | fr_thiazole
int64 | fr_thiocyan
int64 | fr_thiophene
int64 | fr_unbrch_alkane
int64 | fr_urea
int64 | SMILE
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1,700
| 10.586142
| 10.586142
| 0.029929
| -3.821346
| 0.316607
| 261.283
| 245.155
| 261.058851
| 90
| 0
| 0.325062
| -0.397822
| 0.397822
| 0.325062
| 1.25
| 1.9375
| 2.5625
| 32.166537
| 10.316534
| 2.106958
| -2.051533
| 2.353798
| -1.910807
| 7.990302
| 0.371266
| 2.182828
| 2.217133
| 380.081821
| 12.018662
| 8.873316
| 10.58424
| 7.488982
| 5.007627
| 7.790829
| 3.481686
| 6.395017
| 2.020315
| 4.094705
| 1.213941
| 2.827366
| -0.48
| 2,914.076024
| 13.584433
| 6.303261
| 5.561933
| 99.40558
| 15.520491
| 0
| 0
| 0
| 0
| 7.595762
| 4.565048
| 0
| 0
| 11.761885
| 12.132734
| 30.727231
| 16.74478
| 0
| 14.351871
| 25.045034
| 0
| 0
| 0
| 17.737127
| 17.648431
| 24.265468
| 0
| 0
| 5.733667
| 5.687386
| 0
| 19.357647
| 21.701587
| 4.565048
| 0
| 12.841643
| 29.160952
| 0
| 0
| 0
| 83.55
| 7.595762
| 4.565048
| 0
| 6.16191
| 6.420822
| 22.756545
| 0
| 11.761885
| 24.265468
| 0
| 15.520491
| 10.586142
| 1.61966
| 18.351417
| 0
| 6.5115
| 0.827593
| 7.599678
| 1.297578
| 0
| -3.821346
| 0.4
| 16
| 4
| 4
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 3
| 6
| 6
| 0
| 0
| 0
| 1
| 2.3188
| 67.7235
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
C1=CC=C(C(=C1)N)SCCCCP(=O)(O)O
|
1,701
| 12.837355
| 12.837355
| 0.004289
| -4.094422
| 0.438295
| 278.241
| 266.145
| 278.017795
| 94
| 0
| 0.348242
| -0.506781
| 0.506781
| 0.348242
| 1.411765
| 2.117647
| 2.764706
| 32.166537
| 10.319977
| 2.051998
| -2.024739
| 2.360499
| -1.808623
| 7.989868
| 0.385746
| 2.206988
| 2.437619
| 457.619162
| 12.888905
| 8.78428
| 10.495204
| 7.882829
| 4.725777
| 7.392922
| 3.223048
| 5.836123
| 1.763538
| 3.44056
| 1.052349
| 2.361738
| -0.81
| 4,180.034551
| 14.251767
| 6.211664
| 5.885528
| 102.335856
| 14.893351
| 11.566733
| 0
| 0
| 0
| 7.595762
| 4.565048
| 4.390415
| 0
| 11.761885
| 6.07602
| 24.619923
| 11.569962
| 4.895483
| 23.848814
| 19.357647
| 0
| 0
| 0
| 11.316305
| 5.752854
| 35.909451
| 0
| 5.749512
| 0
| 4.390415
| 5.749512
| 19.357647
| 20.646204
| 4.565048
| 5.817221
| 6.420822
| 34.987713
| 0
| 0
| 0
| 77.76
| 13.412983
| 14.061991
| 0
| 5.749512
| 17.069159
| 11.883476
| 29.970639
| 0
| 0
| 0
| 9.786823
| 23.31176
| 1.217576
| 17.496507
| 9.390715
| 0
| 0.887407
| 3.641793
| 1.787552
| 0
| -4.094422
| 0.2
| 17
| 3
| 4
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 3
| 7
| 5
| 0
| 0
| 0
| 1
| 2.7049
| 64.5899
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
C1=CC(=C(C=C1F)SCCC=CP(=O)(O)O)O
|
1,702
| 11.747065
| 11.747065
| 0.013128
| -3.955479
| 0.540623
| 278.266
| 263.146
| 278.037781
| 96
| 0
| 0.325062
| -0.506689
| 0.506689
| 0.325062
| 1.176471
| 1.823529
| 2.411765
| 32.197262
| 10.336711
| 2.128565
| -2.05044
| 2.349128
| -1.996777
| 7.847096
| 0.371174
| 2.232616
| 2.410993
| 442.077327
| 12.888905
| 9.151427
| 10.862351
| 7.899665
| 5.109225
| 8.225761
| 3.612769
| 6.928469
| 2.139672
| 4.533724
| 1.310576
| 3.164004
| -0.68
| 4,418.347482
| 14.381275
| 6.306036
| 5.456056
| 102.111067
| 14.893351
| 5.749512
| 0
| 0
| 0
| 7.595762
| 8.773947
| 0
| 0
| 0
| 12.132734
| 24.974377
| 11.914764
| 15.695053
| 23.667297
| 18.395331
| 0
| 0
| 0
| 17.737127
| 11.914764
| 24.265468
| 0
| 5.749512
| 0
| 0
| 5.749512
| 7.595762
| 31.017013
| 15.364617
| 0
| 12.841643
| 29.160952
| 0
| 0
| 0
| 94.83
| 18.395331
| 13.880474
| 0
| 17.664275
| 17.737127
| 0
| 6.066367
| 18.199101
| 0
| 0
| 9.786823
| 22.325679
| 0
| 17.643073
| 9.449149
| 0
| 0.276131
| 6.364802
| 0.583969
| 0
| -5.281691
| 0.4
| 17
| 3
| 5
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 3
| 7
| 6
| 0
| 0
| 0
| 1
| 1.4577
| 65.5273
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
C1=CC=C(C(=C1)O)S(=O)CCCCP(=O)(O)O
|
1,703
| 10.479337
| 10.479337
| 0.228211
| -4.026592
| 0.430615
| 260.251
| 247.147
| 260.027217
| 88
| 0
| 0.348242
| -0.506785
| 0.506785
| 0.348242
| 1.3125
| 2
| 2.625
| 32.166537
| 10.337542
| 2.042624
| -2.014098
| 2.359576
| -1.780623
| 7.989862
| 0.385748
| 2.182828
| 2.346298
| 413.034986
| 12.018662
| 8.483666
| 10.19459
| 7.488982
| 4.626111
| 7.293256
| 3.078726
| 5.691801
| 1.70694
| 3.402193
| 1.027994
| 2.316257
| -0.74
| 2,914.076024
| 13.325531
| 6.108403
| 5.372939
| 98.17032
| 14.893351
| 5.749512
| 0
| 0
| 0
| 7.595762
| 4.565048
| 0
| 0
| 11.761885
| 18.208754
| 18.553556
| 16.465446
| 0
| 19.458399
| 19.357647
| 0
| 0
| 0
| 11.316305
| 5.752854
| 36.158597
| 0
| 5.749512
| 0
| 0
| 5.749512
| 19.357647
| 20.646204
| 4.565048
| 0
| 6.420822
| 41.05408
| 0
| 0
| 0
| 77.76
| 7.595762
| 9.671576
| 0
| 5.749512
| 12.173675
| 10.712592
| 17.837905
| 18.199101
| 6.066367
| 0
| 9.786823
| 10.479337
| 1.44341
| 17.881695
| 9.432938
| 0
| 1.790199
| 6.973345
| 1.997893
| 0
| -4.026592
| 0.2
| 16
| 3
| 4
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 3
| 6
| 5
| 0
| 0
| 0
| 1
| 2.5658
| 64.6319
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
C1=CC=C(C(=C1)O)SCCC=CP(=O)(O)O
|
1,704
| 5.806178
| 5.806178
| 0.364832
| 0.364832
| 0.567651
| 178.239
| 164.127
| 178.121846
| 70
| 0
| 0.220122
| -0.367773
| 0.367773
| 0.220122
| 1.307692
| 2
| 2.538462
| 15.07811
| 9.901872
| 2.163739
| -2.19827
| 2.255954
| -2.232846
| 5.99652
| 0.509517
| 2.531141
| 2.130806
| 290.736563
| 9.259149
| 7.532255
| 7.532255
| 6.25402
| 4.613306
| 4.613306
| 3.554425
| 3.554425
| 2.550154
| 2.550154
| 1.723498
| 1.723498
| -1.16
| 1,488.310777
| 8.438791
| 3.297842
| 1.775941
| 77.427949
| 11.467335
| 0
| 0
| 5.959555
| 0
| 0
| 0
| 9.984809
| 0
| 0
| 0
| 31.256391
| 6.041841
| 11.91164
| 0
| 12.174155
| 0
| 0
| 21.452144
| 31.725127
| 0
| 11.270144
| 0
| 0
| 11.467335
| 0
| 0
| 0
| 18.215996
| 0
| 0
| 25.683286
| 21.254953
| 0
| 0
| 0
| 76.76
| 0
| 0
| 0
| 0
| 12.001395
| 31.380326
| 5.573105
| 6.214601
| 0
| 9.984809
| 11.467335
| 0
| 0
| 8.073629
| 0
| 13.573589
| 0.372567
| 0.364832
| 5.948717
| 0
| 0
| 0.555556
| 13
| 4
| 4
| 1
| 1
| 2
| 0
| 0
| 0
| 4
| 2
| 4
| 0
| 1
| 0
| 1
| 2
| 0.5409
| 53.5838
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C1CC(=C2C=NC(=N2)N)CCC1N
|
1,705
| 11.880759
| 11.880759
| 0.02285
| -3.755522
| 0.789184
| 393.222
| 384.15
| 391.957873
| 116
| 0
| 0.298262
| -0.264845
| 0.298262
| 0.264845
| 1.043478
| 1.73913
| 2.391304
| 79.918731
| 10.243764
| 2.159246
| -1.972808
| 2.174975
| -2.21636
| 9.102997
| -0.112344
| 2.794721
| 1.988717
| 1,060.191494
| 16.61252
| 11.471401
| 13.873894
| 10.842355
| 6.320094
| 8.659412
| 4.665944
| 7.143043
| 3.069017
| 4.4915
| 1.979842
| 2.856367
| -2.23
| 162,440.361008
| 15.657549
| 5.761371
| 3.25858
| 138.994784
| 0
| 0
| 5.697039
| 10.023291
| 5.90718
| 0
| 4.794537
| 18.549175
| 5.11425
| 5.11425
| 15.929944
| 42.464569
| 9.691369
| 15.9401
| 13.212334
| 43.24484
| 0
| 0
| 20.359879
| 4.895483
| 0
| 57.513169
| 0
| 0
| 15.714854
| 5.687386
| 0
| 15.929944
| 14.324977
| 14.817828
| 0
| 0
| 67.053677
| 0
| 5.697039
| 0
| 114.31
| 15.930471
| 13.212334
| 0
| 10.592523
| 16.263267
| 4.47272
| 24.265468
| 18.199101
| 0
| 31.150849
| 5.138974
| 23.160552
| 3.327555
| 15.744834
| 14.041068
| 0.525898
| -0.469439
| 10.758386
| 0
| 0
| -3.755522
| 0
| 23
| 2
| 7
| 0
| 1
| 1
| 2
| 0
| 2
| 5
| 1
| 9
| 3
| 0
| 0
| 0
| 3
| 1.1484
| 85.6692
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 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
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CC=C1N=NC2=C3C=C(C=CC3=NC2=O)Br)S(=O)(=O)N
|
1,706
| 12.122645
| 12.122645
| 0.045323
| -1.094993
| 0.750823
| 292.335
| 272.175
| 292.142307
| 114
| 0
| 0.335259
| -0.477638
| 0.477638
| 0.335259
| 1.095238
| 1.714286
| 2.190476
| 16.365623
| 10.021961
| 2.169542
| -2.158981
| 2.246039
| -2.225946
| 6.013028
| -0.119739
| 2.408776
| 3.102089
| 550.604641
| 15.991199
| 12.395573
| 12.395573
| 9.883448
| 6.843398
| 6.843398
| 4.749373
| 4.749373
| 3.191477
| 3.191477
| 1.973608
| 1.973608
| -2.37
| 31,670.588952
| 16.683677
| 7.422319
| 4.590672
| 123.094407
| 15.740105
| 0
| 0
| 11.814359
| 0
| 5.969305
| 9.589074
| 4.794537
| 0
| 0
| 13.847474
| 31.040744
| 12.841643
| 16.938224
| 19.490139
| 29.158437
| 0
| 0
| 5.917906
| 33.612855
| 10.633577
| 23.762553
| 0
| 0
| 10.633577
| 11.374773
| 0
| 0
| 22.890192
| 9.589074
| 5.917906
| 43.970844
| 18.199101
| 0
| 0
| 0
| 95.5
| 5.969305
| 14.383612
| 0
| 23.295717
| 24.216416
| 0
| 25.122838
| 0
| 13.847474
| 10.633577
| 5.106527
| 0
| 0
| 34.317293
| 14.287021
| 0.720144
| -1.725632
| 4.182181
| 1.381795
| 5.170531
| 0
| 0.4
| 21
| 3
| 6
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 3
| 6
| 6
| 0
| 0
| 0
| 1
| 2.7179
| 80.4067
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC(CC)C(=O)NC1=C(C=CC(=C1)C(=O)O)NC(=O)C
|
1,707
| 12.514086
| 12.514086
| 0.020609
| -0.83062
| 0.164581
| 503.708
| 466.412
| 503.249415
| 190
| 0
| 0.30292
| -0.481229
| 0.481229
| 0.30292
| 0.722222
| 1.333333
| 2
| 32.166537
| 10.052985
| 2.145017
| -2.178286
| 2.216931
| -2.365317
| 7.989469
| -0.137065
| 2.894397
| 1.375861
| 1,038.435383
| 25.426228
| 20.90328
| 21.719777
| 17.58052
| 12.890327
| 13.875926
| 9.213993
| 10.307406
| 6.159501
| 7.334036
| 4.139538
| 5.111705
| -3.05
| 119,356,031.27255
| 27.536122
| 15.844349
| 11.127134
| 219.080089
| 10.423316
| 0
| 0
| 5.90718
| 0
| 5.969305
| 9.589074
| 0
| 0
| 11.761885
| 85.638048
| 60.927197
| 29.531821
| 0
| 14.695602
| 23.63837
| 0
| 5.316789
| 0
| 68.724719
| 5.752854
| 101.619493
| 0
| 0
| 5.316789
| 0
| 0
| 11.761885
| 28.777707
| 22.430718
| 0
| 61.636106
| 89.824622
| 0
| 0
| 0
| 66.4
| 5.969305
| 9.589074
| 0
| 18.369842
| 18.594497
| 43.420413
| 16.690354
| 11.761885
| 12.132734
| 78.113193
| 5.106527
| 0
| 1.662374
| 24.745605
| 12.200404
| 3.898558
| -0.149171
| 29.200861
| 7.108035
| 0
| 0
| 0.354839
| 36
| 2
| 4
| 0
| 0
| 0
| 3
| 0
| 3
| 3
| 2
| 5
| 16
| 0
| 0
| 0
| 3
| 6.9123
| 148.4455
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
|
C1=CC=C(C=C1)CCCCCCC(=O)NC(CCC(=O)O)CSC2=CC=C(C=C2)CC3=CC=CC=C3
|
1,708
| 8.884295
| 8.884295
| 0.557407
| -1.351218
| 0.64584
| 194.115
| 178.995
| 194.093437
| 70
| 0
| 0.487917
| -0.423177
| 0.487917
| 0.423177
| 1
| 1.461538
| 1.769231
| 28.331462
| 9.805193
| 2.169182
| -2.160558
| 1.998702
| -2.391959
| 6.882907
| 0.425548
| 2.028259
| 2.942869
| 276.66133
| 10.060478
| 8.281179
| 9.281179
| 5.909702
| 4.37644
| 7.87644
| 4.245677
| 9.323028
| 2.074851
| 4.140236
| 1.155252
| 2.321919
| -0.578182
| 608.477849
| 10.502322
| 3.655588
| 2.687973
| 80.388288
| 10.048045
| 0
| 0
| 0
| 0
| 7.118392
| 0
| 0
| 0
| 0
| 49.093228
| 5.462803
| 0
| 8.073872
| 10.048045
| 25.841794
| 0
| 0
| 0
| 19.641034
| 0
| 24.265468
| 0
| 0
| 10.649529
| 0
| 0
| 0
| 25.24031
| 0
| 0
| 0
| 24.265468
| 19.641034
| 0
| 0
| 40.46
| 15.192265
| 0
| 0
| 0
| 5.462803
| 0
| 5.186726
| 12.132734
| 12.132734
| 19.641034
| 10.048045
| 0
| 0
| 0
| 19.099053
| 0.557407
| 0
| 7.526281
| 0
| 6.783872
| -2.605502
| 0.333333
| 13
| 2
| 2
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 2
| 4
| 2
| 0
| 0
| 0
| 1
| -0.0884
| 59.2476
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
B(C1=CC=C(C=C1)[Si](C)(C)C)(O)O
|
1,709
| 13.058248
| 13.058248
| 0.025575
| -0.995925
| 0.377606
| 450.538
| 424.33
| 450.194343
| 170
| 0
| 0.335181
| -0.477639
| 0.477639
| 0.335181
| 0.970588
| 1.705882
| 2.470588
| 16.365597
| 9.667573
| 2.337059
| -2.37313
| 2.454301
| -2.271981
| 6.043477
| 0.069645
| 2.836267
| 1.493092
| 1,406.83927
| 23.871668
| 19.208041
| 19.208041
| 16.3145
| 11.455589
| 11.455589
| 9.575153
| 9.575153
| 6.880027
| 6.880027
| 4.928196
| 4.928196
| -3.99
| 55,478,115.989656
| 21.834748
| 8.413956
| 4.052502
| 198.02775
| 10.423316
| 0
| 0
| 0
| 5.90718
| 5.969305
| 9.778516
| 4.794537
| 0
| 0
| 38.112943
| 83.477925
| 28.751812
| 11.080152
| 14.695602
| 28.466796
| 0
| 4.983979
| 0
| 38.022014
| 5.316789
| 106.810506
| 0
| 0
| 5.316789
| 5.687386
| 0
| 0
| 21.966991
| 5.41499
| 0
| 70.013356
| 78.993248
| 0
| 10.902925
| 0
| 79.29
| 5.969305
| 9.589074
| 0
| 22.803528
| 11.250838
| 29.30802
| 23.259637
| 12.132734
| 36.528679
| 42.347343
| 5.106527
| 0
| 0
| 28.80873
| 13.078156
| 5.919175
| -1.044655
| 22.473272
| 4.006503
| 4.508818
| 0
| 0.206897
| 34
| 2
| 5
| 1
| 0
| 1
| 3
| 1
| 4
| 3
| 2
| 5
| 4
| 0
| 0
| 0
| 5
| 6.3886
| 133.6425
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 3
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1(CCC(C2=C1C=CC(=C2)C(=O)NC3=CC=C(C=C3)C(=O)O)C4=CC5=CC=CC=C5N=C4)C
|
1,710
| 12.521702
| 12.521702
| 0.111123
| -3.747531
| 0.464964
| 449.517
| 434.397
| 449.061631
| 154
| 0
| 0.275526
| -0.380728
| 0.380728
| 0.275526
| 0.967742
| 1.806452
| 2.580645
| 32.233289
| 10.140384
| 2.191922
| -2.093729
| 2.183572
| -2.250858
| 7.923207
| -0.112289
| 3.361284
| 1.373642
| 1,529.690607
| 21.424074
| 15.940842
| 17.573835
| 15.00997
| 9.27419
| 11.637006
| 6.754215
| 9.291386
| 4.796924
| 7.027342
| 3.312811
| 5.179914
| -3.63
| 19,964,091.219662
| 19.340425
| 7.563874
| 3.664918
| 180.623652
| 5.316789
| 5.817863
| 0
| 0
| 15.930471
| 0
| 9.516632
| 23.378159
| 0
| 11.336786
| 6.066367
| 48.530937
| 29.220741
| 25.979874
| 13.212334
| 54.562231
| 0
| 9.967957
| 4.992405
| 4.895483
| 16.58364
| 76.880567
| 0
| 0
| 20.614764
| 11.505249
| 0
| 11.336786
| 30.83769
| 14.817828
| 0
| 0
| 76.192575
| 0
| 15.789725
| 0
| 113.41
| 10.023291
| 13.212334
| 0
| 23.165282
| 16.617721
| 15.435271
| 29.666364
| 41.908742
| 6.066367
| 24.999245
| 0
| 28.416243
| 1.474769
| 24.941658
| 4.651226
| 3.831699
| -0.02796
| 14.930201
| 1.511214
| 0.268481
| -3.747531
| 0.047619
| 31
| 2
| 8
| 0
| 1
| 1
| 2
| 2
| 4
| 7
| 2
| 10
| 6
| 0
| 0
| 0
| 5
| 1.9147
| 118.7932
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 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)NCC3=C4C(=NC3=O)C=CC5=C4SC=N5
|
1,711
| 5.399506
| 5.399506
| 0.280315
| 0.280315
| 0.799035
| 309.325
| 294.205
| 309.111341
| 116
| 0
| 0.2308
| -0.496741
| 0.496741
| 0.2308
| 1.086957
| 2
| 2.913043
| 16.696736
| 10.157577
| 2.130068
| -2.095777
| 2.325254
| -2.023915
| 5.894394
| 0.173632
| 3.067743
| 1.598776
| 866.826561
| 15.648054
| 12.574838
| 12.574838
| 11.330831
| 7.244757
| 7.244757
| 5.146522
| 5.146522
| 3.739434
| 3.739434
| 2.540282
| 2.540282
| -3.02
| 415,096.329121
| 13.629749
| 5.641236
| 2.588413
| 132.588951
| 19.527377
| 17.894695
| 11.499024
| 6.792942
| 0
| 0
| 0
| 9.967957
| 0
| 0
| 6.066367
| 35.895287
| 11.930981
| 12.626498
| 14.210589
| 16.720788
| 0
| 9.967957
| 0
| 6.544756
| 19.219528
| 48.288974
| 0
| 17.248535
| 19.527377
| 5.817863
| 17.248535
| 0
| 23.870697
| 6.544756
| 0
| 5.563451
| 42.725522
| 0
| 10.902925
| 0
| 65.5
| 0
| 0
| 0
| 6.792942
| 6.544756
| 39.532775
| 0
| 13.437118
| 36.398202
| 15.284746
| 14.210589
| 15.998472
| 0
| 8.612436
| 4.267096
| 1.956384
| 3.106003
| 11.625096
| 1.552369
| 0.905279
| 1.643532
| 0.176471
| 23
| 1
| 6
| 0
| 1
| 1
| 2
| 1
| 3
| 6
| 1
| 6
| 4
| 0
| 0
| 0
| 4
| 2.9792
| 85.9817
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=CC2=C(C=C1)N=CN=C2NCC3=CC4=C(C=C3)OCO4
|
1,712
| 5.374377
| 5.374377
| 0.64725
| 0.64725
| 0.711707
| 327.409
| 310.273
| 327.104148
| 118
| 0
| 0.162416
| -0.492842
| 0.492842
| 0.162416
| 1
| 1.782609
| 2.521739
| 32.166408
| 10.16879
| 2.107253
| -2.120656
| 2.341495
| -1.976186
| 7.982163
| 0.355521
| 2.606118
| 2.060252
| 839.18147
| 16.23384
| 13.160624
| 13.977121
| 11.245045
| 7.026796
| 8.251541
| 4.803572
| 5.683225
| 3.473128
| 4.198467
| 2.320235
| 2.779703
| -2.47
| 230,002.923641
| 15.42663
| 6.74536
| 3.167297
| 138.604347
| 14.790515
| 12.145183
| 11.499024
| 0
| 0
| 0
| 0
| 9.967957
| 0
| 11.761885
| 6.066367
| 30.521237
| 22.035461
| 19.736296
| 9.473726
| 34.170059
| 0
| 9.967957
| 0
| 4.895483
| 25.792153
| 42.725522
| 0
| 11.499024
| 14.790515
| 11.505249
| 11.499024
| 11.761885
| 30.443321
| 0
| 0
| 0
| 47.621006
| 0
| 10.902925
| 0
| 56.27
| 0
| 0
| 0
| 0
| 11.499024
| 22.408174
| 11.222804
| 25.98148
| 24.265468
| 33.673249
| 9.473726
| 10.698556
| 1.698868
| 9.861225
| 4.224326
| 1.771117
| 2.026806
| 11.907768
| 3.588636
| 0
| 3.222699
| 0.176471
| 23
| 1
| 5
| 0
| 0
| 0
| 2
| 1
| 3
| 6
| 1
| 6
| 5
| 0
| 0
| 0
| 3
| 4.1125
| 94.1477
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=CC=C3)SC)OC
|
1,713
| 12.922061
| 12.922061
| 0.275629
| 0.275629
| 0.684779
| 424.61
| 392.354
| 424.218449
| 160
| 0
| 0.223685
| -0.496755
| 0.496755
| 0.223685
| 1.1
| 1.9
| 2.666667
| 32.166536
| 9.899589
| 2.227479
| -2.320991
| 2.304196
| -2.382944
| 7.989773
| -0.13152
| 3.007705
| 1.236322
| 834.297198
| 20.760938
| 17.886392
| 18.702889
| 14.707841
| 11.048164
| 12.033763
| 8.362148
| 9.498898
| 6.316585
| 7.412559
| 4.483979
| 5.488703
| -1.98
| 10,116,043.064042
| 21.259607
| 10.36067
| 5.58178
| 184.138927
| 14.536682
| 5.749512
| 0
| 5.90718
| 0
| 0
| 4.794537
| 0
| 0
| 11.761885
| 30.331835
| 67.595888
| 36.703428
| 7.109798
| 9.5314
| 17.669065
| 0
| 9.799819
| 5.917906
| 37.123526
| 39.041677
| 59.65784
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 11.761885
| 54.748676
| 17.760115
| 5.917906
| 30.389368
| 53.42642
| 0
| 0
| 0
| 32.78
| 0
| 4.794537
| 0
| 5.90718
| 12.965578
| 43.599297
| 35.284851
| 7.109798
| 22.728162
| 47.364479
| 4.736863
| 5.370335
| 1.837026
| 18.695389
| 0
| 2.647221
| 2.864654
| 17.011984
| 4.266334
| 4.615071
| 1.691985
| 0.48
| 30
| 0
| 4
| 0
| 2
| 2
| 2
| 0
| 2
| 4
| 0
| 5
| 6
| 0
| 1
| 1
| 4
| 4.4743
| 123.062
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=CC2=C(C=C1)SCCN(C2)C(=O)CCN3CCC(CC3)CC4=CC=CC=C4
|
1,714
| 12.675279
| 12.675279
| 0.026175
| -4.068572
| 0.420158
| 428.419
| 408.259
| 428.088951
| 158
| 0
| 0.325721
| -0.481229
| 0.481229
| 0.325721
| 1.103448
| 1.724138
| 2.241379
| 32.233428
| 10.112279
| 2.390134
| -2.206968
| 2.260313
| -2.409824
| 7.887936
| -0.141451
| 3.153907
| 2.141698
| 911.336186
| 21.76722
| 15.146228
| 15.962725
| 13.534618
| 8.639218
| 10.079281
| 6.433096
| 8.323651
| 4.462142
| 6.38454
| 2.955093
| 4.605965
| -2.99
| 1,977,373.262929
| 22.300704
| 9.006601
| 5.294601
| 165.539197
| 20.636371
| 12.083682
| 0
| 10.023291
| 5.90718
| 17.907916
| 14.383612
| 13.212334
| 4.305216
| 0
| 0
| 43.527933
| 18.52903
| 4.895483
| 42.915528
| 33.838387
| 0
| 9.622005
| 0
| 42.662452
| 6.544756
| 29.82892
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 70.486129
| 24.406903
| 0
| 36.041275
| 29.160952
| 0
| 0
| 0
| 178.38
| 52.34289
| 32.702473
| 0
| 29.845335
| 6.420822
| 16.43795
| 12.132734
| 0
| 0
| 5.316789
| 10.213055
| 26.250132
| 0
| 44.995548
| 29.082687
| -0.026175
| -4.64477
| 2.049643
| -0.129969
| 0.074808
| -4.068572
| 0.411765
| 29
| 4
| 11
| 0
| 1
| 1
| 1
| 0
| 1
| 6
| 4
| 12
| 9
| 0
| 1
| 1
| 2
| -0.0279
| 96.7514
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 4
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C1CC(N(C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)NC(CCC(=O)O)C(=O)O)C(=O)O
|
1,715
| 13.164785
| 13.164785
| 0.04744
| -0.855064
| 0.308491
| 581.714
| 538.37
| 581.321334
| 228
| 0
| 0.407621
| -0.444684
| 0.444684
| 0.407621
| 0.880952
| 1.47619
| 2.095238
| 16.551325
| 10.025491
| 2.350506
| -2.255989
| 2.133687
| -2.520303
| 5.939814
| -0.127175
| 3.282454
| 1.515798
| 1,160.92082
| 30.484552
| 24.876568
| 24.876568
| 20.083428
| 14.434803
| 14.434803
| 11.512178
| 11.512178
| 6.729567
| 6.729567
| 4.79868
| 4.79868
| -3.99
| 1,367,517,901.089052
| 32.523624
| 16.451935
| 11.478467
| 247.283756
| 25.424092
| 25.297446
| 5.783245
| 5.90718
| 0
| 12.18648
| 19.472963
| 9.589074
| 0
| 0
| 58.026784
| 47.937092
| 31.525041
| 6.544756
| 28.651875
| 23.876905
| 0
| 25.834254
| 11.835812
| 71.875878
| 19.634269
| 65.98516
| 0
| 0
| 15.950366
| 9.589074
| 0
| 0
| 71.520585
| 32.276564
| 11.835812
| 51.663495
| 54.858257
| 0
| 0
| 0
| 138.96
| 30.177342
| 19.178149
| 0
| 37.501512
| 31.849062
| 11.126903
| 0
| 24.526421
| 49.079219
| 34.781819
| 9.473726
| 10.661707
| 0
| 56.817915
| 8.392942
| 1.667059
| -0.144524
| 11.097201
| 3.057144
| 9.117223
| 0
| 0.516129
| 42
| 3
| 11
| 0
| 1
| 1
| 1
| 1
| 2
| 8
| 3
| 11
| 14
| 0
| 1
| 1
| 3
| 3.4331
| 157.1841
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 4
| 4
| 0
| 0
| 0
| 2
| 3
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)CC(CN1CC(C(=O)C1)NC(=O)C(CC(C)C)NC(=O)OCC2=CC=NC=C2)NC(=O)OCC3=CC=CC=C3
|
1,716
| 12.033114
| 12.033114
| 0.055938
| -0.505993
| 0.34379
| 312.329
| 296.201
| 312.12224
| 118
| 0
| 0.343024
| -0.422938
| 0.422938
| 0.343024
| 1
| 1.608696
| 2.130435
| 16.535875
| 10.181206
| 2.083621
| -2.061392
| 2.181817
| -2.213978
| 5.916865
| -0.113742
| 2.485692
| 2.034707
| 732.925594
| 16.819626
| 12.445461
| 12.445461
| 10.935561
| 6.733795
| 6.733795
| 4.678626
| 4.678626
| 2.74644
| 2.74644
| 1.796657
| 1.796657
| -3.35
| 119,591.63601
| 16.028029
| 7.078138
| 4.849991
| 132.509821
| 21.520987
| 5.749512
| 5.959555
| 5.90718
| 0
| 5.969305
| 4.794537
| 9.786942
| 0
| 0
| 0
| 48.530937
| 12.611123
| 11.250838
| 14.325937
| 29.210812
| 0
| 0
| 16.45974
| 6.923737
| 5.316789
| 54.094388
| 0
| 5.749512
| 21.520987
| 11.374773
| 5.749512
| 0
| 17.83604
| 4.794537
| 0
| 17.281726
| 53.523341
| 0
| 0
| 0
| 119.8
| 5.969305
| 9.589074
| 0
| 11.866734
| 22.687736
| 0
| 6.923737
| 48.530937
| 0
| 10.309193
| 16.204198
| 5.244521
| 0
| 26.829818
| 2.626489
| 12.086332
| -0.360069
| 12.822979
| 0
| 1.416596
| 0
| 0.0625
| 23
| 5
| 7
| 0
| 0
| 0
| 2
| 0
| 2
| 4
| 3
| 7
| 4
| 0
| 0
| 0
| 2
| 1.7691
| 87.616
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 1
| 1
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)NC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)N=C(N)N
|
1,717
| 12.239074
| 12.239074
| 0.11143
| -4.495202
| 0.444376
| 216.237
| 207.165
| 216.036877
| 76
| 0
| 0.306084
| -0.383682
| 0.383682
| 0.306084
| 1.357143
| 1.857143
| 2.214286
| 32.253524
| 10.137485
| 2.079774
| -1.994911
| 2.084132
| -2.10329
| 7.850628
| 0.55084
| 2.016311
| 2.895414
| 438.914013
| 10.767585
| 7.196567
| 8.013064
| 6.382829
| 3.739908
| 5.292531
| 2.793777
| 4.160133
| 1.604012
| 2.282157
| 0.979606
| 1.57021
| -1.43
| 911.372575
| 10.649554
| 3.748517
| 3.13585
| 81.27296
| 5.733667
| 11.588473
| 0
| 0
| 0
| 10.223208
| 5.409284
| 0
| 8.417797
| 3.885759
| 24.265468
| 5.563451
| 5.563451
| 0
| 12.303556
| 16.058828
| 5.409284
| 0
| 5.733667
| 5.752854
| 0
| 35.392371
| 0
| 0
| 5.733667
| 3.885759
| 0
| 0
| 14.253417
| 15.976061
| 5.409284
| 11.126903
| 24.265468
| 0
| 0
| 0
| 84.01
| 15.976061
| 12.303556
| 0
| 5.83562
| 11.126903
| 0
| 24.265468
| 0
| 0
| 0
| 11.142951
| 32.810774
| 0
| 0
| 7.071218
| 5.989913
| -0.759064
| 5.799028
| 0
| 0
| -4.495202
| 0.125
| 14
| 3
| 4
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 2
| 6
| 3
| 0
| 0
| 0
| 1
| 0.76997
| 51.1899
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CC=C1CS(=O)(=O)F)C(=N)N
|
1,718
| 11.62095
| 11.62095
| 0.366944
| -0.366944
| 0.510436
| 212.208
| 204.144
| 212.058577
| 78
| 0
| 0.258269
| -0.398225
| 0.398225
| 0.258269
| 0.9375
| 1.625
| 2.375
| 16.170363
| 9.942578
| 2.243191
| -2.165637
| 2.295394
| -2.341989
| 6.262181
| 0.084477
| 2.273821
| 2.574905
| 626.503974
| 11.284093
| 8.280598
| 8.280598
| 7.681541
| 4.851624
| 4.851624
| 3.713732
| 3.713732
| 2.790672
| 2.790672
| 2.045493
| 2.045493
| -2.36
| 6,293.936023
| 8.909124
| 2.820796
| 0.981579
| 91.049918
| 5.733667
| 0
| 0
| 0
| 11.814359
| 0
| 14.905863
| 0
| 0
| 0
| 12.132734
| 18.199101
| 27.586738
| 0
| 9.589074
| 28.274194
| 0
| 5.316789
| 0
| 0
| 5.733667
| 41.458738
| 0
| 0
| 11.050456
| 5.687386
| 0
| 0
| 11.814359
| 0
| 0
| 20.715977
| 30.331835
| 0
| 10.772448
| 0
| 72.19
| 0
| 9.589074
| 0
| 11.814359
| 22.200513
| 5.386224
| 0
| 24.265468
| 6.066367
| 5.316789
| 5.733667
| 0
| 0
| 23.241901
| 3.693832
| 7.391867
| -0.733889
| 8.572955
| 0
| 0
| 0
| 0
| 16
| 3
| 4
| 0
| 1
| 1
| 2
| 0
| 2
| 3
| 2
| 4
| 0
| 0
| 0
| 0
| 3
| 1.3056
| 60.1571
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC2=C(C=CC3=C2C(=C1)C(=O)NC3=O)N
|
1,719
| 11.127726
| 11.127726
| 0.461191
| -1.619491
| 0.309935
| 290.272
| 272.128
| 290.111401
| 114
| 0
| 0.370386
| -0.478259
| 0.478259
| 0.370386
| 1.5
| 2.1
| 2.55
| 16.531542
| 9.923943
| 2.417234
| -2.380603
| 2.21455
| -2.615445
| 5.844228
| -0.145433
| 2.378283
| 3.036406
| 411.575821
| 15.447229
| 10.762158
| 10.762158
| 9.272963
| 5.889906
| 5.889906
| 4.462709
| 4.462709
| 2.874094
| 2.874094
| 1.900533
| 1.900533
| -1.68
| 17,420.921038
| 16.374585
| 6.659114
| 3.666866
| 114.196515
| 36.213429
| 18.311899
| 0
| 11.666345
| 0
| 5.969305
| 4.794537
| 4.794537
| 0
| 0
| 0
| 6.07602
| 6.923737
| 18.690564
| 34.752047
| 11.876485
| 0
| 5.316789
| 5.733667
| 37.319318
| 6.606882
| 11.835185
| 0
| 0
| 11.050456
| 0
| 0
| 0
| 69.305057
| 14.325937
| 0
| 6.923737
| 11.835185
| 0
| 0
| 0
| 162.34
| 54.638113
| 19.802129
| 0
| 0
| 0
| 6.07602
| 6.923737
| 0
| 0
| 5.316789
| 20.683585
| 5.062269
| 0
| 22.034355
| 39.463858
| 5.735574
| -2.344798
| -1.864729
| -3.382398
| 0.462535
| 0
| 0.636364
| 20
| 7
| 9
| 0
| 1
| 1
| 0
| 0
| 0
| 7
| 6
| 9
| 5
| 0
| 0
| 0
| 1
| -3.1002
| 65.2713
| 1
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)NC1C(C=C(OC1C(C(CO)O)O)C(=O)O)N
|
1,720
| 12.25754
| 12.25754
| 0.313345
| -5.299685
| 0.556308
| 353.086
| 345.022
| 352.978958
| 120
| 0
| 0.48094
| -0.383281
| 0.48094
| 0.383281
| 1.285714
| 1.857143
| 2.285714
| 31.270249
| 10.307407
| 2.355319
| -2.129812
| 2.574344
| -2.134768
| 7.602276
| -0.144458
| 2.222105
| 2.815256
| 618.113772
| 16.474691
| 9.759189
| 11.548043
| 9.30126
| 4.728416
| 7.754158
| 3.416066
| 6.245728
| 1.744313
| 3.876057
| 0.976846
| 2.542933
| -1.07
| 14,845.883153
| 17.980176
| 5.969162
| 6.05691
| 114.146093
| 20.413902
| 5.817863
| 0
| 5.824404
| 0
| 21.821693
| 4.523747
| 19.098054
| 17.481877
| 0
| 0
| 0
| 11.760295
| 6.606882
| 45.815955
| 21.463257
| 0
| 9.967957
| 0
| 12.78318
| 5.733667
| 17.5847
| 0
| 0
| 5.733667
| 18.989108
| 0
| 15.645394
| 24.648192
| 30.747656
| 0
| 11.387856
| 6.196844
| 0
| 0
| 0
| 165.09
| 40.070842
| 22.301342
| 0
| 5.563451
| 6.196844
| 0
| 0
| 0
| 0
| 18.802336
| 20.413902
| 65.847939
| 0
| 31.449775
| 0
| 4.8645
| -2.212127
| 0
| -4.244103
| -0.905012
| -10.439861
| 0.333333
| 21
| 5
| 10
| 0
| 0
| 0
| 0
| 1
| 1
| 7
| 4
| 15
| 5
| 0
| 0
| 0
| 1
| 0.8039
| 59.1898
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=C(C(=NC(=N1)C(F)(F)F)N)COP(=O)(O)OP(=O)(O)O
|
1,721
| 14.132316
| 14.132316
| 0.24187
| -5.217097
| 0.416435
| 426.435
| 408.291
| 426.102512
| 154
| 0
| 0.447306
| -0.397791
| 0.447306
| 0.397791
| 1.068966
| 1.758621
| 2.448276
| 32.166492
| 10.032329
| 2.538106
| -2.247238
| 2.370955
| -2.415542
| 7.972905
| -0.35785
| 2.632348
| 1.792592
| 1,054.566024
| 21.396977
| 15.294763
| 16.111259
| 13.519876
| 8.538872
| 9.693573
| 6.586553
| 7.572152
| 4.550895
| 5.581151
| 2.961248
| 4.047084
| -2.36
| 1,921,140.105234
| 21.351296
| 7.811799
| 4.167015
| 167.92813
| 15.946722
| 5.817221
| 0
| 0
| 5.787111
| 6.176299
| 4.983979
| 4.390415
| 24.93313
| 0
| 24.265468
| 30.68629
| 34.013924
| 10.902925
| 27.774715
| 28.352196
| 0
| 4.983979
| 0
| 30.392854
| 5.733667
| 70.666073
| 0
| 0
| 5.733667
| 23.249046
| 0
| 11.761885
| 21.373332
| 17.292818
| 12.740958
| 22.384282
| 42.464569
| 0
| 10.902925
| 0
| 79.37
| 23.344082
| 27.774715
| 0
| 16.826464
| 28.090385
| 12.132734
| 23.894619
| 25.122838
| 0
| 4.983979
| 5.733667
| 52.582223
| 1.342054
| 4.371912
| 19.067878
| 7.991452
| -3.742995
| 9.514864
| -5.217097
| 1.756376
| 0
| 0.25
| 29
| 4
| 4
| 0
| 0
| 0
| 2
| 1
| 3
| 5
| 3
| 9
| 5
| 0
| 0
| 0
| 3
| 4.39762
| 104.462
| 0
| 2
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=C(C(=C2C(=N1)C=CC=C2F)N)CSCC3=CC(=CC=C3)C(C(F)(F)F)(O)O
|
1,722
| 12.973483
| 12.973483
| 0.161418
| -0.903476
| 0.24108
| 531.697
| 490.369
| 531.309707
| 208
| 0
| 0.257756
| -0.483229
| 0.483229
| 0.257756
| 0.897436
| 1.564103
| 2.205128
| 16.483322
| 9.921536
| 2.267524
| -2.290196
| 2.221153
| -2.491181
| 5.947297
| -0.124334
| 2.878681
| 1.719792
| 1,208.843582
| 28.363232
| 23.31534
| 23.31534
| 18.617101
| 13.487722
| 13.487722
| 10.601785
| 10.601785
| 6.631616
| 6.631616
| 4.751815
| 4.751815
| -3.84
| 287,355,680.315931
| 29.712088
| 14.351121
| 9.445283
| 231.325219
| 26.210635
| 5.749512
| 6.606882
| 0
| 11.814359
| 0
| 9.589074
| 0
| 0
| 0
| 68.444778
| 73.917301
| 17.292679
| 12.145807
| 19.432465
| 17.501746
| 0
| 10.633577
| 5.917906
| 65.145062
| 12.340549
| 95.050211
| 0
| 5.749512
| 21.104108
| 5.687386
| 5.749512
| 0
| 41.715417
| 11.215359
| 19.76538
| 53.737461
| 72.796405
| 0
| 0
| 0
| 113.68
| 12.145807
| 14.695602
| 0
| 36.80181
| 29.841993
| 16.690354
| 0
| 24.265468
| 62.378411
| 24.481052
| 10.47053
| 5.844295
| 0
| 25.922728
| 17.421172
| 9.732496
| 0.414779
| 21.485499
| 0.488656
| 7.857043
| 0
| 0.375
| 39
| 5
| 7
| 0
| 0
| 0
| 3
| 0
| 3
| 5
| 4
| 7
| 13
| 0
| 0
| 0
| 3
| 4.58764
| 155.6751
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 2
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=C(C(=CC=C1)C)OCC(=O)NC(CC2=CC=CC=C2)C(CC(CC(C)C)NC(=O)C3=CC(=CC=C3)N)O
|
1,723
| 7.042816
| 7.042816
| 0.069444
| 0.069444
| 0.298626
| 135.17
| 126.098
| 135.079647
| 52
| 0
| 0.122276
| -0.398728
| 0.398728
| 0.122276
| 1.2
| 1.7
| 2.1
| 14.691853
| 10.175221
| 1.919217
| -1.960331
| 2.030082
| -2.099726
| 5.946167
| 1.424971
| 1.884505
| 3.003401
| 237.533061
| 7.560478
| 5.464102
| 5.464102
| 4.698377
| 2.898717
| 2.898717
| 2.035684
| 2.035684
| 1.221688
| 1.221688
| 0.662678
| 0.662678
| -1.51
| 180.912515
| 6.607786
| 2.389633
| 1.253905
| 59.161478
| 11.467335
| 5.83562
| 0
| 0
| 0
| 0
| 5.409284
| 0
| 0
| 0
| 0
| 24.265468
| 11.250838
| 0
| 0
| 11.523006
| 5.409284
| 0
| 5.733667
| 0
| 5.733667
| 29.82892
| 0
| 0
| 11.467335
| 5.687386
| 0
| 0
| 5.83562
| 0
| 5.409284
| 5.563451
| 24.265468
| 0
| 0
| 0
| 75.89
| 0
| 0
| 0
| 5.83562
| 11.250838
| 0
| 0
| 24.265468
| 0
| 0
| 16.876619
| 0
| 0
| 0
| 7.042816
| 12.009962
| 0.069444
| 6.877778
| 0
| 0
| 0
| 0
| 10
| 5
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 3
| 3
| 1
| 0
| 0
| 0
| 1
| 0.55287
| 41.8705
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CC=C1C(=N)N)N
|
1,724
| 10.159697
| 10.159697
| 0.0375
| -3.750965
| 0.388774
| 153.118
| 141.022
| 153.05548
| 56
| 0
| 0.325063
| -0.330473
| 0.330473
| 0.325063
| 1.333333
| 1.888889
| 2.222222
| 31.190889
| 10.343324
| 2.097357
| -1.998853
| 2.344809
| -1.991774
| 7.512444
| 0.370995
| 1.634374
| 3.181772
| 110.380375
| 7.328427
| 5.155666
| 6.050094
| 4.06066
| 2.80705
| 4.604654
| 1.884073
| 3.660655
| 0.903525
| 1.802327
| 0.462112
| 1.097661
| 0.11
| 60.471844
| 9.11
| 4.011047
| 8.11
| 54.225376
| 15.520491
| 0
| 0
| 0
| 0
| 7.595762
| 4.565048
| 0
| 0
| 0
| 0
| 19.3864
| 6.16191
| 0
| 14.351871
| 7.595762
| 0
| 0
| 5.733667
| 12.841643
| 12.706666
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 7.595762
| 22.49349
| 4.565048
| 0
| 12.841643
| 0
| 0
| 0
| 0
| 83.55
| 7.595762
| 4.565048
| 0
| 6.16191
| 19.3864
| 0
| 0
| 0
| 0
| 0
| 15.520491
| 10.159697
| 0
| 16.629133
| 0
| 5.104905
| 0
| 0
| 1.162785
| 0.5
| -3.750965
| 1
| 9
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 3
| 5
| 4
| 0
| 0
| 0
| 0
| -0.097
| 35.1995
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
C(CCP(=O)(O)O)CN
|
1,725
| 5.317778
| 5.317778
| 0.759259
| 0.759259
| 0.512651
| 94.117
| 88.069
| 94.053098
| 36
| 0
| 0.034436
| -0.398639
| 0.398639
| 0.034436
| 1.285714
| 1.857143
| 2.142857
| 14.637978
| 10.433013
| 1.727514
| -1.827829
| 1.923364
| -1.808029
| 5.330334
| 1.332778
| 1.685616
| 3.021465
| 136.007504
| 5.112884
| 3.833965
| 3.833965
| 3.393847
| 2.04909
| 2.04909
| 1.280547
| 1.280547
| 0.706104
| 0.706104
| 0.363445
| 0.363445
| -1.05
| 47.197253
| 4.118067
| 1.598931
| 0.891825
| 41.990942
| 5.733667
| 0
| 0
| 0
| 0
| 0
| 4.983979
| 0
| 0
| 0
| 0
| 12.132734
| 18.081073
| 0
| 0
| 5.687386
| 0
| 4.983979
| 0
| 0
| 5.733667
| 24.526421
| 0
| 0
| 5.733667
| 5.687386
| 0
| 0
| 4.983979
| 0
| 0
| 0
| 24.526421
| 0
| 0
| 0
| 38.91
| 0
| 0
| 0
| 0
| 0
| 5.687386
| 0
| 24.526421
| 0
| 4.983979
| 5.733667
| 0
| 0
| 3.765556
| 0
| 6.077037
| 0
| 3.5
| 3.324074
| 0
| 0
| 0
| 7
| 2
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 2
| 0
| 0
| 0
| 0
| 1
| 0.6638
| 28.6494
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CN=CC=C1N
|
1,726
| 12.472217
| 12.472217
| 0.01591
| -0.402933
| 0.675186
| 344.451
| 316.227
| 344.198759
| 136
| 0
| 0.307647
| -0.422937
| 0.422937
| 0.307647
| 0.96
| 1.68
| 2.4
| 16.540335
| 9.470933
| 2.593963
| -2.565331
| 2.644873
| -2.508683
| 5.970961
| -0.142346
| 2.857007
| 1.723752
| 690.009619
| 17.982763
| 15.521898
| 15.521898
| 11.770528
| 9.757149
| 9.757149
| 9.075474
| 9.075474
| 8.02608
| 8.02608
| 6.698945
| 6.698945
| -1.45
| 492,613.663459
| 16.988497
| 5.521598
| 2.285481
| 148.923277
| 4.736863
| 5.783245
| 11.54241
| 0
| 0
| 5.969305
| 14.383612
| 0
| 0
| 0
| 13.847474
| 67.266743
| 25.180371
| 0
| 19.120475
| 17.535795
| 0
| 0
| 28.583699
| 72.137785
| 0
| 11.332269
| 0
| 0
| 0
| 0
| 0
| 0
| 17.535795
| 19.120475
| 28.583699
| 72.137785
| 11.332269
| 0
| 0
| 0
| 60.44
| 5.969305
| 14.383612
| 0
| 16.613226
| 35.71695
| 50.518856
| 6.923737
| 0
| 0
| 13.847474
| 4.736863
| 5.378418
| 0
| 36.356902
| 0
| 0.892964
| 1.936658
| 0
| 6.940289
| 5.828102
| 0
| 0.761905
| 25
| 0
| 4
| 4
| 0
| 4
| 0
| 0
| 0
| 4
| 0
| 4
| 1
| 3
| 0
| 3
| 4
| 3.9782
| 92.426
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)OC1=C2CCC3C4CCC(=O)C4(CCC3C2(CCC1=O)C)C
|
1,727
| 12.43474
| 12.43474
| 0.062186
| -0.062186
| 0.73242
| 316.441
| 288.217
| 316.203845
| 126
| 0
| 0.196845
| -0.493055
| 0.493055
| 0.196845
| 0.913043
| 1.652174
| 2.391304
| 16.473
| 9.470965
| 2.592596
| -2.565678
| 2.644373
| -2.507778
| 5.951663
| -0.132587
| 2.83448
| 1.734371
| 604.008044
| 16.405413
| 14.61365
| 14.61365
| 10.914686
| 9.257149
| 9.257149
| 8.685954
| 8.685954
| 7.984413
| 7.984413
| 6.673733
| 6.673733
| -1.12
| 221,834.893454
| 15.410174
| 4.937891
| 1.882389
| 138.396813
| 4.736863
| 5.783245
| 11.54241
| 0
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 13.847474
| 67.266743
| 18.256634
| 7.109798
| 14.325937
| 11.56649
| 0
| 0
| 28.583699
| 65.214047
| 7.109798
| 11.332269
| 0
| 0
| 0
| 0
| 0
| 0
| 18.676287
| 14.325937
| 28.583699
| 65.214047
| 11.332269
| 0
| 0
| 0
| 43.37
| 0
| 9.589074
| 0
| 16.613226
| 35.71695
| 44.945751
| 5.573105
| 7.109798
| 0
| 13.847474
| 4.736863
| 5.517307
| 0
| 24.666277
| 0
| 1.326904
| 3.191182
| 0
| 7.731287
| 4.589228
| 1.644482
| 0.8
| 23
| 0
| 3
| 4
| 0
| 4
| 0
| 0
| 0
| 3
| 0
| 3
| 1
| 3
| 0
| 3
| 4
| 4.0615
| 87.669
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC12CCC(=O)C(=C1CCC3C2CCC4(C3CCC4=O)C)OC
|
1,728
| 10.38571
| 10.38571
| 0.326173
| -1.321937
| 0.809439
| 357.158
| 352.118
| 357.96845
| 54
| 0
| null | null | null | null | 1.363636
| 1.909091
| 2.272727
| null | null | null | null | null | null | null | null | 2.045606
| 2.913802
| 257.648013
| 8.267585
| 5.749934
| 12.003593
| 5.236382
| 3.119913
| 12.63714
| 2.135707
| 8.694004
| 1.35519
| 7.095482
| 0.73641
| 3.908819
| -0.084935
| 335.47939
| 9.006681
| 4.06981
| 2.45238
| 80.055917
| 0
| 0
| 0
| 0
| 0
| 80.360413
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 33.240645
| 17.290848
| 0
| 0
| 0
| 0
| 0
| 29.82892
| 0
| 0
| 3.072205
| 0
| 0
| 8.249337
| 11.075833
| 23.339581
| 0
| 10.357989
| 24.265468
| 0
| 0
| 0
| 37.3
| 29.308886
| 4.794537
| 0
| 0
| 5.563451
| 3.072205
| 0
| 24.265468
| 0
| 0
| 13.355864
| 1.149691
| -1.321937
| 10.38571
| 8.533565
| 0.326173
| -0.886306
| 6.801698
| 0
| 0
| 5.733629
| 0
| 11
| 1
| 2
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 1
| 4
| 2
| 0
| 0
| 0
| 1
| 1.2464
| 38.8883
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CC=C1C(=O)O)[Hg]Cl
|
1,729
| 8.808148
| 8.808148
| 0.011019
| -0.100309
| 0.582568
| 144.557
| 139.517
| 143.997807
| 48
| 0
| 0.137354
| -0.507821
| 0.507821
| 0.137354
| 1.222222
| 1.888889
| 2.333333
| 35.495691
| 10.310422
| 1.954373
| -1.938403
| 2.256194
| -1.660881
| 6.315233
| 0.450545
| 1.796568
| 3.171678
| 222.297887
| 6.853371
| 4.504442
| 5.260371
| 4.198377
| 2.37423
| 2.752194
| 1.635714
| 2.042915
| 0.929718
| 1.249331
| 0.501058
| 0.618606
| -0.89
| 104.200919
| 6.233305
| 2.150423
| 1.265969
| 57.323137
| 10.213055
| 11.499024
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 11.60094
| 12.132734
| 6.066367
| 5.022633
| 10.213055
| 11.60094
| 0
| 0
| 0
| 0
| 0
| 23.221735
| 0
| 11.499024
| 0
| 0
| 11.499024
| 11.60094
| 10.213055
| 0
| 0
| 0
| 18.199101
| 5.022633
| 0
| 0
| 40.46
| 0
| 0
| 0
| 16.521657
| 0
| 0
| 18.199101
| 0
| 0
| 0
| 21.813995
| 0
| 5.419537
| 0
| 17.77034
| 0
| -0.08929
| 4.010525
| 0
| 0
| 0
| 0
| 9
| 2
| 2
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 2
| 3
| 0
| 0
| 0
| 0
| 1
| 1.7512
| 34.7816
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=C(C=C1O)O)Cl
|
1,730
| 8.878858
| 8.878858
| 0.261019
| 0.261019
| 0.589767
| 142.585
| 135.529
| 142.018543
| 48
| 0
| 0.115445
| -0.507955
| 0.507955
| 0.115445
| 1.444444
| 2.111111
| 2.555556
| 35.495691
| 10.218601
| 1.924981
| -1.949884
| 2.186566
| -1.714622
| 6.308719
| 0.474672
| 1.796568
| 3.171678
| 220.156178
| 6.853371
| 5.057229
| 5.813158
| 4.198377
| 2.650623
| 3.028587
| 1.933487
| 2.340687
| 1.141527
| 1.565607
| 0.628871
| 0.746419
| -0.69
| 104.200919
| 6.430337
| 2.275364
| 1.360161
| 58.893845
| 5.106527
| 5.749512
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 11.60094
| 30.68629
| 5.022633
| 0
| 5.106527
| 11.60094
| 0
| 0
| 0
| 6.923737
| 0
| 28.785186
| 0
| 5.749512
| 0
| 0
| 5.749512
| 11.60094
| 5.106527
| 0
| 6.923737
| 5.563451
| 18.199101
| 5.022633
| 0
| 0
| 20.23
| 0
| 0
| 0
| 5.749512
| 5.022633
| 5.563451
| 0
| 18.199101
| 6.923737
| 0
| 16.707467
| 0
| 5.669537
| 0
| 9.566636
| 0.899691
| 0.261019
| 4.864969
| 0
| 1.849259
| 0
| 0.142857
| 9
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 1
| 2
| 0
| 0
| 0
| 0
| 1
| 2.35402
| 37.8538
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=C(C=CC(=C1)O)Cl
|
1,731
| 8.926447
| 8.926447
| 0.678796
| 0.678796
| 0.605284
| 168.199
| 160.135
| 168.068748
| 62
| 0
| 0.101691
| -0.259555
| 0.259555
| 0.101691
| 1.307692
| 2.076923
| 2.846154
| 14.661409
| 10.065611
| 2.026418
| -2.005322
| 2.181165
| -1.881605
| 5.871065
| 1.203979
| 2.177008
| 2.938815
| 494.906705
| 9.259149
| 7.281179
| 7.281179
| 6.325699
| 4.071438
| 4.071438
| 2.917663
| 2.917663
| 2.101019
| 2.101019
| 1.404194
| 1.404194
| -1.88
| 1,310.558619
| 7.752836
| 2.871856
| 1.146933
| 76.45518
| 0
| 6.069221
| 0
| 0
| 0
| 0
| 4.983979
| 0
| 5.261892
| 0
| 24.265468
| 6.923737
| 16.969292
| 11.257379
| 0
| 10.772448
| 5.261892
| 4.983979
| 0
| 6.923737
| 0
| 41.719691
| 0
| 6.069221
| 0
| 0
| 0
| 0
| 4.983979
| 0
| 18.25485
| 11.257379
| 30.462312
| 0
| 10.772448
| 0
| 36.68
| 0
| 0
| 0
| 0
| 5.563451
| 16.466376
| 0
| 6.196844
| 31.189205
| 11.0532
| 5.261892
| 0
| 0
| 4.155602
| 10.928438
| 1.471574
| 0
| 9.961747
| 1.79713
| 1.852176
| 0
| 0.090909
| 13
| 0
| 2
| 0
| 0
| 0
| 1
| 1
| 2
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 2.4149
| 51.195
| 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
| 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
| 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
|
CC1=C(C2=CC=CC=C2C=N1)C#N
|
1,732
| 12.946373
| 12.946373
| 0.040347
| -0.350161
| 0.634364
| 324.444
| 298.236
| 324.195805
| 126
| 0
| 0.317709
| -0.461188
| 0.461188
| 0.317709
| 0.916667
| 1.375
| 1.833333
| 16.544142
| 9.910574
| 2.313444
| -2.366993
| 2.277081
| -2.480172
| 5.819515
| -0.895574
| 2.589556
| 1.775392
| 617.252805
| 16.993353
| 14.520341
| 14.520341
| 11.550443
| 8.674722
| 8.674722
| 7.27357
| 7.27357
| 4.897139
| 4.897139
| 3.348849
| 3.348849
| -2.13
| 314,889.960801
| 16.718174
| 7.182701
| 4.035857
| 144.012018
| 9.219894
| 12.021872
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 60.663671
| 11.126903
| 12.841643
| 27.184857
| 14.014431
| 5.969305
| 0
| 0
| 0
| 24.863516
| 27.184857
| 71.790574
| 0
| 0
| 0
| 0
| 0
| 0
| 43.741159
| 9.5314
| 0
| 29.886452
| 60.663671
| 0
| 0
| 0
| 26.3
| 0
| 4.794537
| 0
| 17.991178
| 0
| 41.54109
| 0
| 0
| 60.663671
| 14.095344
| 4.736863
| 6.915467
| 0
| 12.946373
| 0
| 1.973371
| -0.484785
| 19.825278
| 1.919393
| 2.109697
| 4.461872
| 0.380952
| 24
| 0
| 3
| 0
| 1
| 1
| 2
| 0
| 2
| 2
| 0
| 3
| 4
| 0
| 1
| 1
| 3
| 3.6005
| 95.6834
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 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
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C[N+]1(CCC(CC1)OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)C
|
1,733
| 10.020097
| 10.020097
| 0.134031
| -1.522001
| 0.240682
| 321.326
| 298.142
| 321.142367
| 128
| 0
| 0.18334
| -0.39192
| 0.39192
| 0.18334
| 1
| 1.636364
| 2.227273
| 16.628686
| 9.8637
| 2.447258
| -2.432015
| 2.240702
| -2.657025
| 5.218553
| -0.254454
| 2.487652
| 2.158643
| 418.84427
| 16.60193
| 12.019353
| 12.019353
| 10.272963
| 7.089096
| 7.089096
| 5.756901
| 5.756901
| 4.252158
| 4.252158
| 2.839447
| 2.839447
| -0.62
| 62,813.206382
| 17.729476
| 6.86972
| 3.179185
| 126.640335
| 45.799343
| 30.519832
| 6.290027
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6.07602
| 12.496842
| 0
| 24.79453
| 40.482555
| 0
| 0
| 5.316789
| 0
| 61.921244
| 6.606882
| 11.649125
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 97.35008
| 4.736863
| 0
| 6.923737
| 11.649125
| 0
| 0
| 0
| 162.87
| 61.604389
| 35.745692
| 0
| 5.573105
| 0
| 0
| 6.07602
| 6.923737
| 0
| 5.316789
| 4.736863
| 5.078814
| 0
| 0
| 70.592609
| 0.134031
| 0
| -1.717242
| -7.987894
| 1.066347
| 0
| 0.846154
| 22
| 8
| 9
| 1
| 1
| 2
| 0
| 0
| 0
| 9
| 8
| 9
| 3
| 0
| 1
| 1
| 2
| -4.2129
| 72.4683
| 0
| 7
| 7
| 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
| 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
|
CC1C(C(C(C(O1)O)O)O)NC2C=C(C(C(C2O)O)O)CO
|
1,734
| 9.926289
| 9.926289
| 0.835833
| -2.227778
| 0.395413
| 192.123
| 184.059
| 192.0281
| 76
| 0
| 0.119204
| -0.547319
| 0.547319
| 0.119204
| 1.076923
| 1.538462
| 1.846154
| 16.417174
| 10.073817
| 2.206872
| -2.208457
| 2.017707
| -2.464726
| 5.714955
| -0.322092
| 2.018378
| 4.063898
| 201.159448
| 10.593858
| 6.413792
| 6.413792
| 5.857948
| 3.318273
| 3.318273
| 2.401756
| 2.401756
| 1.342783
| 1.342783
| 0.610952
| 0.610952
| -1.18
| 442.02479
| 11.82
| 4.750659
| 3.832375
| 72.858175
| 35.121711
| 6.103966
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6.420822
| 24.146543
| 35.121711
| 11.938611
| 0
| 0
| 0
| 24.732721
| 0
| 0
| 0
| 0
| 10.213055
| 0
| 0
| 0
| 45.570092
| 9.589074
| 0
| 6.420822
| 0
| 0
| 0
| 0
| 140.95
| 36.671331
| 19.802129
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 15.319582
| 0
| 0
| 19.836605
| 45.792241
| 0
| -3.803106
| 0
| -6.992407
| 0
| 0
| 0.666667
| 13
| 3
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 3
| 7
| 5
| 0
| 0
| 0
| 0
| -5.041
| 32.6514
| 2
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(C(C(C(=O)[O-])O)O)C(C(=O)[O-])O
|
1,735
| 10.053025
| 10.053025
| 0.733333
| -2.088889
| 0.329665
| 194.139
| 184.059
| 194.042653
| 76
| 0
| 0.334765
| -0.479326
| 0.479326
| 0.334765
| 1
| 1.461538
| 1.769231
| 16.417174
| 10.073817
| 2.276802
| -2.144923
| 2.032656
| -2.375745
| 5.737593
| -0.157737
| 2.018378
| 4.063898
| 201.159448
| 10.593858
| 6.491722
| 6.491722
| 5.857948
| 3.357239
| 3.357239
| 2.44016
| 2.44016
| 1.367292
| 1.367292
| 0.623041
| 0.623041
| -1.18
| 442.02479
| 11.82
| 4.750659
| 3.832375
| 72.858175
| 25.532637
| 0
| 12.207933
| 0
| 0
| 11.938611
| 0
| 9.589074
| 0
| 0
| 0
| 0
| 6.420822
| 6.103966
| 35.121711
| 11.938611
| 0
| 0
| 0
| 24.732721
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 55.783147
| 9.589074
| 0
| 6.420822
| 0
| 0
| 0
| 0
| 135.29
| 36.671331
| 9.589074
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 25.532637
| 0
| 0
| 20.090077
| 42.515175
| 0
| -3.262289
| 0
| -6.50963
| 0
| 0
| 0.666667
| 13
| 5
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 5
| 7
| 5
| 0
| 0
| 0
| 0
| -2.3716
| 37.909
| 2
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(C(C(C(=O)O)O)O)C(C(=O)O)O
|
1,736
| 10.349948
| 10.349948
| 0.010777
| -0.909497
| 0.732131
| 182.175
| 172.095
| 182.057909
| 70
| 0
| 0.307317
| -0.504255
| 0.504255
| 0.307317
| 1.538462
| 2.230769
| 2.769231
| 16.474107
| 10.129562
| 2.046545
| -2.038907
| 2.257199
| -1.995215
| 5.701498
| -0.135729
| 2.072711
| 2.92263
| 319.390782
| 9.844935
| 7.150081
| 7.150081
| 6.130229
| 3.708851
| 3.708851
| 2.576716
| 2.576716
| 1.599483
| 1.599483
| 1.006617
| 1.006617
| -1.71
| 752.394049
| 9.378574
| 3.798672
| 2.365563
| 75.389764
| 14.949918
| 0
| 11.499024
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 6.066367
| 17.696186
| 0
| 13.530619
| 19.744455
| 5.969305
| 0
| 0
| 0
| 6.420822
| 7.109798
| 23.762553
| 0
| 11.499024
| 4.736863
| 0
| 11.499024
| 0
| 23.292158
| 11.215359
| 0
| 5.563451
| 18.199101
| 0
| 0
| 0
| 66.76
| 5.969305
| 9.901065
| 0
| 12.170333
| 11.312963
| 0
| 19.242532
| 6.066367
| 0
| 0
| 9.84339
| 4.824264
| 0
| 10.349948
| 17.693146
| 0.599213
| -0.608211
| 4.464815
| -0.072778
| 0
| 1.41627
| 0.222222
| 13
| 2
| 4
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 2
| 4
| 3
| 0
| 0
| 0
| 1
| 1.0279
| 45.9986
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=C(C=CC(=C1)CC(=O)O)O
|
1,737
| 12.86176
| 12.86176
| 0.206383
| -0.327355
| 0.789517
| 310.349
| 292.205
| 310.120509
| 118
| 0
| 0.289744
| -0.496624
| 0.496624
| 0.289744
| 1.173913
| 1.913043
| 2.565217
| 16.47677
| 9.889003
| 2.229663
| -2.159736
| 2.33583
| -2.144001
| 5.791433
| 0.32881
| 2.583562
| 2.229493
| 881.005356
| 16.396977
| 13.075218
| 13.075218
| 11.151397
| 7.539774
| 7.539774
| 5.383622
| 5.383622
| 4.073722
| 4.073722
| 2.902131
| 2.902131
| -2.75
| 208,090.444992
| 15.157461
| 6.164488
| 2.677845
| 133.504048
| 14.260541
| 11.332532
| 0
| 5.42879
| 5.946308
| 0
| 4.794537
| 0
| 0
| 0
| 37.255573
| 24.117007
| 11.984273
| 18.059473
| 14.260541
| 10.969244
| 0
| 0
| 0
| 19.262465
| 7.109798
| 69.881167
| 0
| 11.69582
| 10.165653
| 0
| 11.69582
| 0
| 12.216325
| 0
| 0
| 30.389368
| 57.742625
| 0
| 10.969244
| 0
| 59.67
| 0
| 9.901065
| 0
| 17.293004
| 28.703029
| 5.563451
| 7.109798
| 18.199101
| 37.255573
| 0
| 9.154014
| 10.622499
| 0
| 12.86176
| 10.746271
| 1.391157
| 0.035471
| 14.63969
| 0.684519
| 1.980918
| 1.537716
| 0.210526
| 23
| 1
| 4
| 0
| 0
| 0
| 2
| 1
| 3
| 4
| 1
| 4
| 4
| 0
| 0
| 0
| 3
| 4.0491
| 89.2768
| 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
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC(C1=CC=CC=C1)C2=C(OC3=C(C2=O)C=CC(=C3)OC)O
|
1,738
| 10.059259
| 10.059259
| 0.0875
| -2.55287
| 0.43241
| 187.083
| 184.059
| 186.989523
| 72
| 0
| 0.120152
| -0.546936
| 0.546936
| 0.120152
| 1.153846
| 1.615385
| 1.846154
| 16.406336
| 10.116963
| 2.120612
| -2.162328
| 1.991122
| -2.426104
| 5.980836
| -0.317617
| 1.974014
| 4.926616
| 276.707355
| 10.593858
| 6.051404
| 6.051404
| 5.857948
| 2.887644
| 2.887644
| 1.927744
| 1.927744
| 1.026903
| 1.026903
| 0.503424
| 0.503424
| -1.89
| 416.516875
| 11.11
| 4.214382
| 3.339941
| 71.53586
| 34.809721
| 6.103966
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6.07602
| 5.573105
| 17.907916
| 34.809721
| 17.907916
| 0
| 0
| 0
| 6.103966
| 0
| 11.649125
| 0
| 0
| 15.319582
| 0
| 0
| 0
| 29.11841
| 14.383612
| 0
| 0
| 11.649125
| 0
| 0
| 0
| 140.62
| 29.584987
| 29.703194
| 0
| 6.07602
| 0
| 0
| 0
| 0
| 0
| 0
| 5.106527
| 0
| 0
| 29.817685
| 38.380926
| -1.333333
| -6.224907
| 0
| -2.64037
| 0
| 0
| 0.166667
| 13
| 1
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 1
| 7
| 4
| 0
| 0
| 0
| 0
| -5.4766
| 29.1108
| 3
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(=C(C(C(=O)[O-])O)C(=O)[O-])C(=O)[O-]
|
1,739
| 10.225926
| 10.225926
| 0.126111
| -2.339259
| 0.397413
| 190.107
| 184.059
| 190.011353
| 72
| 0
| 0.337006
| -0.479063
| 0.479063
| 0.337006
| 1.076923
| 1.538462
| 1.769231
| 16.406336
| 10.116963
| 2.249634
| -2.037037
| 2.023628
| -2.26829
| 5.998063
| -0.147574
| 1.974014
| 4.926616
| 276.707355
| 10.593858
| 6.1683
| 6.1683
| 5.857948
| 2.946092
| 2.946092
| 1.983844
| 1.983844
| 1.05443
| 1.05443
| 0.523682
| 0.523682
| -1.89
| 416.516875
| 11.11
| 4.214382
| 3.339941
| 71.53586
| 20.42611
| 0
| 6.103966
| 0
| 0
| 17.907916
| 0
| 14.383612
| 0
| 0
| 0
| 0
| 6.07602
| 5.573105
| 34.809721
| 17.907916
| 0
| 0
| 0
| 6.103966
| 0
| 11.649125
| 0
| 0
| 0
| 0
| 0
| 0
| 44.437992
| 14.383612
| 0
| 0
| 11.649125
| 0
| 0
| 0
| 132.13
| 29.584987
| 14.383612
| 0
| 6.07602
| 0
| 0
| 0
| 0
| 0
| 0
| 20.42611
| 0
| 0
| 30.302946
| 33.266776
| -1.097222
| -5.259352
| 0
| -2.213148
| 0
| 0
| 0.166667
| 13
| 4
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 7
| 4
| 0
| 0
| 0
| 0
| -1.4725
| 36.9972
| 3
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(=C(C(C(=O)O)O)C(=O)O)C(=O)O
|
1,740
| 10.806982
| 10.806982
| 0.123677
| -0.37037
| 0.300882
| 152.153
| 144.089
| 152.058577
| 58
| 0
| 0.264674
| -0.507966
| 0.507966
| 0.264674
| 1.363636
| 1.909091
| 2.363636
| 16.254706
| 10.187155
| 2.002217
| -1.972672
| 2.081506
| -2.292996
| 5.932625
| 0.095342
| 2.045606
| 2.895348
| 255.648013
| 8.267585
| 5.742213
| 5.742213
| 5.236382
| 3.037773
| 3.037773
| 2.020336
| 2.020336
| 1.260588
| 1.260588
| 0.696138
| 0.696138
| -1.55
| 335.47939
| 7.55582
| 3.025733
| 1.683606
| 63.61199
| 5.106527
| 5.749512
| 0
| 0
| 5.90718
| 0
| 10.220329
| 5.84267
| 0
| 0
| 0
| 24.265468
| 5.563451
| 0
| 9.901065
| 5.90718
| 0
| 5.425791
| 5.84267
| 0
| 0
| 29.82892
| 0
| 5.749512
| 11.268462
| 0
| 5.749512
| 0
| 11.013707
| 0
| 0
| 10.357989
| 24.265468
| 0
| 0
| 0
| 75.35
| 0
| 4.794537
| 0
| 11.656692
| 5.563451
| 0
| 24.265468
| 0
| 5.425791
| 0
| 10.949198
| 0
| 0
| 10.806982
| 8.848196
| 2.40172
| 4.63338
| 5.809722
| 0
| 0
| 0
| 0
| 11
| 4
| 4
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 3
| 4
| 1
| 0
| 0
| 0
| 1
| -0.0043
| 39.7604
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CC=C1C(=O)NN)O
|
1,741
| 10.376602
| 10.376602
| 0.00383
| -0.140678
| 0.64182
| 288.387
| 264.195
| 288.172545
| 114
| 0
| 0.160454
| -0.504253
| 0.504253
| 0.160454
| 1.095238
| 1.904762
| 2.714286
| 16.303637
| 9.551364
| 2.540525
| -2.496839
| 2.610848
| -2.434378
| 5.513217
| -0.022682
| 2.783332
| 1.737115
| 582.071325
| 14.775656
| 12.548383
| 12.548383
| 10.020693
| 8.238888
| 8.238888
| 7.554233
| 7.554233
| 6.811899
| 6.811899
| 5.609332
| 5.609332
| -1.22
| 96,308.837223
| 13.443428
| 4.388698
| 1.699505
| 125.175916
| 15.319582
| 0
| 11.499024
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 12.990104
| 73.323457
| 5.563451
| 6.103966
| 15.319582
| 0
| 0
| 0
| 17.250803
| 57.470539
| 0
| 23.259637
| 0
| 11.499024
| 0
| 0
| 11.499024
| 0
| 21.423549
| 6.420822
| 17.250803
| 56.072654
| 12.132734
| 0
| 0
| 0
| 60.69
| 0
| 15.319582
| 0
| 23.017981
| 17.753718
| 44.088381
| 5.563451
| 6.066367
| 6.066367
| 6.923737
| 0
| 0
| 0
| 0
| 30.214659
| 2.292457
| 1.811289
| 3.641962
| 6.016454
| 2.273179
| 0
| 0.666667
| 21
| 3
| 3
| 3
| 0
| 3
| 1
| 0
| 1
| 3
| 3
| 3
| 0
| 2
| 0
| 2
| 4
| 3.3148
| 80.3954
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4O)O
|
1,742
| 12.058474
| 12.058474
| 0.173484
| -0.194093
| 0.315948
| 391.555
| 358.291
| 391.251129
| 154
| 0
| 0.248126
| -0.507964
| 0.507964
| 0.248126
| 1.103448
| 1.793103
| 2.448276
| 16.254706
| 9.724054
| 2.257949
| -2.324858
| 2.402959
| -2.185145
| 5.994989
| -0.111486
| 2.622581
| 1.954451
| 877.788338
| 21.440947
| 18.250285
| 18.250285
| 13.669541
| 10.188256
| 10.188256
| 8.459055
| 8.459055
| 5.2672
| 5.2672
| 3.610358
| 3.610358
| -2.81
| 1,656,212.485659
| 22.478815
| 10.106496
| 7.262117
| 174.782017
| 10.423316
| 5.749512
| 0
| 5.90718
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 55.373784
| 80.860344
| 11.763406
| 0
| 9.901065
| 11.594566
| 0
| 0
| 5.41499
| 53.881151
| 5.316789
| 83.014007
| 0
| 5.749512
| 5.316789
| 5.687386
| 5.749512
| 0
| 11.013707
| 4.794537
| 5.41499
| 53.881151
| 83.014007
| 0
| 0
| 0
| 49.33
| 0
| 9.901065
| 0
| 17.071682
| 5.687386
| 5.573105
| 35.981778
| 30.341488
| 19.075777
| 51.239798
| 0
| 0
| 0
| 12.058474
| 12.057948
| 5.891926
| -0.020609
| 6.405935
| 15.646045
| 10.876947
| 0
| 0.346154
| 29
| 2
| 3
| 1
| 0
| 1
| 1
| 0
| 1
| 2
| 2
| 3
| 6
| 0
| 0
| 0
| 2
| 6.8623
| 122.8625
| 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
| 9
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)NC2=CC=C(C=C2)O)C)C
|
1,743
| 8.355231
| 8.355231
| 0.041667
| 0.041667
| 0.515026
| 98.105
| 92.057
| 98.048013
| 38
| 0
| 0.092193
| -0.39009
| 0.39009
| 0.092193
| 1.857143
| 2.714286
| 3
| 16.251012
| 10.529478
| 1.83087
| -1.788741
| 1.855395
| -1.774456
| 4.897581
| 0.277225
| 2.139133
| 2.762608
| 124.245735
| 5.112884
| 3.756235
| 3.756235
| 3.431852
| 2.013529
| 2.013529
| 1.23496
| 1.23496
| 0.725197
| 0.725197
| 0.371156
| 0.371156
| -0.83
| 66.31311
| 4.332075
| 1.748736
| 0.778332
| 41.019387
| 10.090506
| 0
| 0
| 0
| 0
| 0
| 0
| 4.983979
| 0
| 0
| 0
| 0
| 0
| 24.824974
| 5.106527
| 0
| 0
| 9.967957
| 0
| 6.606882
| 0
| 18.218092
| 0
| 0
| 0
| 0
| 0
| 0
| 15.074484
| 6.606882
| 0
| 5.693928
| 12.524164
| 0
| 0
| 0
| 48.91
| 0
| 0
| 0
| 6.606882
| 0
| 5.693928
| 6.32732
| 6.196844
| 0
| 9.967957
| 5.106527
| 0
| 0
| 6.403148
| 8.355231
| 0.75
| 0
| 0
| 3.11662
| 0.041667
| 0
| 0.25
| 7
| 2
| 3
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 2
| 3
| 1
| 0
| 0
| 0
| 1
| -0.098
| 24.5105
| 0
| 1
| 1
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=C(NC=N1)CO
|
1,744
| 5.530046
| 5.530046
| 0.4
| 0.4
| 0.460298
| 303.148
| 295.084
| 302.944744
| 66
| 0
| 0.280462
| -0.286325
| 0.286325
| 0.280462
| 1.461538
| 2.230769
| 2.846154
| 126.912704
| 10.236674
| 2.081069
| -1.893865
| 2.27864
| -2.451419
| 14.111977
| -0.113467
| 2.48823
| 2.752374
| 475.419479
| 9.422285
| 6.750314
| 9.724309
| 6.181541
| 3.745948
| 5.641194
| 2.717639
| 4.963607
| 1.792776
| 3.88283
| 1.167594
| 2.961449
| -0.62
| 1,328.715011
| 8.955564
| 3.264596
| 1.554407
| 93.405453
| 0
| 4.877147
| 0
| 0
| 5.83562
| 0
| 11.142951
| 0
| 0
| 11.336786
| 6.066367
| 40.789972
| 13.656326
| 0
| 5.409284
| 49.84942
| 0
| 0
| 5.733667
| 0
| 0
| 32.712798
| 0
| 0
| 11.142951
| 0
| 0
| 33.927657
| 5.83562
| 0
| 3.570182
| 4.877147
| 24.265468
| 0
| 10.086144
| 0
| 51.61
| 0
| 0
| 0
| 0
| 5.83562
| 4.877147
| 13.656326
| 11.336786
| 12.132734
| 34.723605
| 11.142951
| 2.466806
| 3.938328
| 0.957515
| 6.762917
| 5.530046
| 0.4
| 8.231055
| 0
| 0
| 0
| 0
| 13
| 4
| 2
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 2
| 4
| 1
| 0
| 0
| 0
| 2
| 0.9703
| 64.7638
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
|
C1=CC2=C(C=C(S2)C(=[NH2+])N)C(=C1)I
|
1,745
| 7.324049
| 7.324049
| 0.15
| 0.15
| 0.474876
| 302.14
| 295.084
| 301.937467
| 66
| 0
| 0.132607
| -0.383001
| 0.383001
| 0.132607
| 1.461538
| 2.230769
| 2.846154
| 126.912704
| 10.236674
| 2.04953
| -1.894972
| 2.281599
| -2.076303
| 14.111977
| 1.455461
| 2.48823
| 2.752374
| 475.419479
| 9.422285
| 6.672964
| 9.646959
| 6.181541
| 3.707273
| 5.602519
| 2.675973
| 4.92194
| 1.773717
| 3.847982
| 1.158065
| 2.944025
| -0.62
| 1,328.715011
| 8.955564
| 3.264596
| 1.554407
| 93.405453
| 5.733667
| 5.83562
| 0
| 0
| 0
| 0
| 5.409284
| 0
| 0
| 11.336786
| 6.066367
| 40.789972
| 13.656326
| 4.877147
| 0
| 49.84942
| 5.409284
| 0
| 5.733667
| 0
| 0
| 32.712798
| 0
| 0
| 5.733667
| 0
| 0
| 33.927657
| 5.83562
| 0
| 8.979466
| 4.877147
| 24.265468
| 0
| 10.086144
| 0
| 49.87
| 0
| 0
| 0
| 5.83562
| 0
| 4.877147
| 13.656326
| 11.336786
| 12.132734
| 34.723605
| 11.142951
| 2.399028
| 3.85542
| 0.846404
| 8.516919
| 5.418935
| 0.15
| 8.099961
| 0
| 0
| 0
| 0
| 13
| 3
| 2
| 0
| 0
| 0
| 1
| 1
| 2
| 2
| 2
| 4
| 1
| 0
| 0
| 0
| 2
| 2.78997
| 65.5581
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
|
C1=CC2=C(C=C(S2)C(=N)N)C(=C1)I
|
1,746
| 9.352159
| 9.352159
| 0.169861
| 0.169861
| 0.702898
| 167.208
| 154.104
| 167.094629
| 66
| 0
| 0.159994
| -0.504248
| 0.504248
| 0.159994
| 1.5
| 2.25
| 2.75
| 16.473976
| 10.129701
| 2.002522
| -2.041306
| 2.255073
| -2.018784
| 5.411785
| 0.372833
| 2.053117
| 2.85862
| 260.70549
| 8.974691
| 7.079077
| 7.079077
| 5.774387
| 3.835815
| 3.835815
| 2.544876
| 2.544876
| 1.676276
| 1.676276
| 1.057736
| 1.057736
| -1.22
| 539.969879
| 8.872764
| 3.970356
| 1.887425
| 71.773899
| 15.577058
| 0
| 11.499024
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6.066367
| 30.661764
| 0
| 7.109798
| 9.84339
| 0
| 0
| 0
| 5.733667
| 6.420822
| 13.654554
| 23.762553
| 0
| 11.499024
| 10.47053
| 0
| 11.499024
| 0
| 18.761081
| 6.420822
| 0
| 5.563451
| 18.199101
| 0
| 0
| 0
| 55.48
| 0
| 5.106527
| 0
| 5.749512
| 12.294268
| 11.984273
| 7.109798
| 12.132734
| 6.066367
| 0
| 10.47053
| 4.896846
| 0
| 0
| 9.352159
| 6.392177
| 0.665946
| 5.303009
| 0.775351
| 0.589056
| 1.525455
| 0.333333
| 12
| 3
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 2
| 3
| 3
| 0
| 0
| 0
| 1
| 0.902
| 47.4172
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=C(C=C(C=C1)CCN)O
|
1,747
| 13.276798
| 13.276798
| 0.157796
| -2.333119
| 0.500604
| 473.687
| 434.375
| 473.282446
| 182
| 0
| 0.242426
| -0.354308
| 0.354308
| 0.242426
| 1.212121
| 1.939394
| 2.666667
| 32.221017
| 9.965357
| 2.279959
| -2.239362
| 2.24041
| -2.50236
| 7.922518
| -0.130572
| 3.078493
| 1.897248
| 1,073.652808
| 24.009861
| 20.154722
| 20.971218
| 15.636849
| 12.038305
| 14.248648
| 9.91622
| 12.424875
| 6.214378
| 7.283414
| 4.706914
| 5.79911
| -2.35
| 16,257,966.930267
| 25.2763
| 11.183317
| 7.319554
| 197.664714
| 15.200677
| 6.041841
| 0
| 11.814359
| 0
| 0
| 19.148231
| 0
| 0
| 0
| 54.50899
| 36.810189
| 54.536632
| 0
| 9.589074
| 32.338056
| 9.559156
| 15.200677
| 11.835812
| 64.959001
| 18.553379
| 36.025763
| 0
| 0
| 10.633577
| 0
| 0
| 0
| 40.976679
| 32.175424
| 21.394968
| 51.515034
| 30.462312
| 0
| 10.902925
| 0
| 110.83
| 21.580518
| 9.589074
| 0
| 23.485119
| 19.3864
| 48.694419
| 0
| 6.255769
| 25.980209
| 33.530255
| 9.559156
| 18.40673
| 0
| 26.410075
| 7.157497
| 2.220056
| -0.302973
| 7.570497
| 8.974332
| 5.646904
| -2.333119
| 0.6
| 33
| 4
| 7
| 0
| 1
| 1
| 1
| 1
| 2
| 5
| 4
| 8
| 6
| 0
| 0
| 0
| 3
| 4.32964
| 135.5908
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)CC(CS(=N)(=N)C)C(=O)NC1CC2=CN(CCCCCCNC1=O)C3=CC=CC=C23
|
1,748
| 11.130926
| 11.130926
| 0.014259
| -0.484352
| 0.482603
| 175.143
| 170.103
| 175.026943
| 64
| 0
| 0.276832
| -0.289262
| 0.289262
| 0.276832
| 1.230769
| 2
| 2.692308
| 16.628344
| 10.08496
| 2.215226
| -1.967102
| 2.277114
| -1.955197
| 6.142729
| -0.384612
| 2.476304
| 2.696092
| 434.485997
| 9.422285
| 6.55871
| 6.55871
| 6.198377
| 3.69758
| 3.69758
| 2.693068
| 2.693068
| 1.94664
| 1.94664
| 1.351047
| 1.351047
| -1.97
| 1,339.680627
| 7.667365
| 2.515851
| 1.03231
| 73.645293
| 0
| 0
| 5.783245
| 0
| 5.687386
| 0
| 14.908855
| 0
| 0
| 0
| 6.066367
| 18.218407
| 11.629819
| 10.486763
| 9.717848
| 17.546651
| 0
| 0
| 0
| 0
| 0
| 45.516343
| 0
| 0
| 0
| 5.687386
| 0
| 0
| 10.706556
| 0
| 10.114318
| 15.92144
| 24.275121
| 0
| 6.07602
| 0
| 60.21
| 4.923311
| 14.908855
| 0
| 11.470631
| 11.126903
| 0
| 24.284774
| 6.066367
| 0
| 0
| 0
| 0
| 0
| 21.174259
| 10.527685
| 0.811389
| -0.16787
| 4.494352
| 2.826852
| 0
| 0
| 0
| 13
| 0
| 4
| 1
| 0
| 1
| 1
| 0
| 1
| 3
| 0
| 4
| 1
| 0
| 0
| 0
| 2
| 1.8043
| 46.4609
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C1=CC2=C(C=CC2=O)C(=C1)[N+](=O)[O-]
|
1,749
| 10.58287
| 10.58287
| 0.13
| -0.767963
| 0.307421
| 155.109
| 150.069
| 155.021858
| 58
| 0
| 0.227454
| -0.285577
| 0.285577
| 0.227454
| 1.090909
| 1.727273
| 2.181818
| 16.78423
| 10.114336
| 2.146941
| -2.091987
| 2.05184
| -2.190247
| 6.460581
| -0.275224
| 1.941518
| 2.888172
| 263.755848
| 8.430721
| 5.390188
| 5.390188
| 5.109061
| 2.769889
| 2.769889
| 1.920481
| 1.920481
| 1.158237
| 1.158237
| 0.621159
| 0.621159
| -1.46
| 271.812571
| 7.644822
| 2.648276
| 1.512556
| 61.758347
| 0
| 0
| 0
| 11.56649
| 0
| 0
| 20.00358
| 0
| 0
| 5.226526
| 0
| 12.15204
| 6.07602
| 5.697039
| 20.00358
| 11.56649
| 0
| 5.226526
| 0
| 0
| 0
| 23.9251
| 0
| 0
| 0
| 0
| 0
| 0
| 27.207522
| 9.589074
| 0
| 0
| 23.9251
| 0
| 0
| 0
| 77.84
| 11.56649
| 9.589074
| 0
| 10.923565
| 0
| 18.22806
| 0
| 0
| 0
| 0
| 10.414506
| 0
| 0
| 21.08239
| 16.55261
| -0.13
| -1.438704
| 0
| 2.933704
| 0
| 0
| 0
| 11
| 2
| 5
| 1
| 0
| 1
| 0
| 0
| 0
| 5
| 2
| 5
| 1
| 0
| 0
| 0
| 1
| -0.3413
| 32.649
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 2
| 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
| 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
|
C1=CC(=O)C(=O)C=C1N(O)O
|
1,750
| 9.148736
| 9.148736
| 0.364181
| 0.364181
| 0.630298
| 220.356
| 196.164
| 220.182715
| 90
| 0
| 0.115095
| -0.507967
| 0.507967
| 0.115095
| 0.8125
| 1.375
| 2
| 16.254636
| 10.045165
| 1.942753
| -2.020536
| 2.132187
| -1.854701
| 5.252834
| 0.474734
| 2.303165
| 2.005637
| 263.26837
| 11.639982
| 10.413469
| 10.413469
| 7.825699
| 6.605634
| 6.605634
| 4.537768
| 4.537768
| 3.005346
| 3.005346
| 1.948846
| 1.948846
| -0.98
| 4,486.564913
| 13.086578
| 8.204476
| 5.793091
| 99.510116
| 5.106527
| 5.749512
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 57.581401
| 30.537829
| 0
| 0
| 5.106527
| 0
| 0
| 0
| 0
| 58.29031
| 0
| 29.82892
| 0
| 5.749512
| 0
| 0
| 5.749512
| 0
| 5.106527
| 6.420822
| 0
| 57.43294
| 24.265468
| 0
| 0
| 0
| 20.23
| 0
| 0
| 0
| 0
| 5.749512
| 6.420822
| 50.509203
| 12.132734
| 12.132734
| 6.923737
| 5.106527
| 0
| 0
| 0
| 9.148736
| 1.339221
| 0.364181
| 7.589281
| 10.637133
| 2.254781
| 0
| 0.6
| 16
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 1
| 1
| 8
| 0
| 0
| 0
| 1
| 4.6853
| 69.8038
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
|
CCCCCCCCCC1=CC=C(C=C1)O
|
1,751
| 11.603783
| 11.603783
| 0.470436
| -2.281837
| 0.300058
| 365.335
| 342.151
| 365.132196
| 144
| 0
| 0.364091
| -0.477255
| 0.477255
| 0.364091
| 1.32
| 1.92
| 2.32
| 16.724488
| 9.879962
| 2.562319
| -2.464768
| 2.34073
| -2.678799
| 5.766055
| -0.30443
| 2.531811
| 3.327134
| 511.840934
| 19.361443
| 14.039309
| 14.039309
| 11.573422
| 7.452688
| 7.452688
| 5.663483
| 5.663483
| 3.811589
| 3.811589
| 2.64812
| 2.64812
| -1.79
| 161,425.762142
| 21.253085
| 8.537363
| 4.858617
| 143.029667
| 39.953487
| 24.415866
| 0
| 5.90718
| 5.787111
| 11.938611
| 9.589074
| 4.794537
| 0
| 0
| 0
| 0
| 20.957272
| 19.069544
| 49.02031
| 17.84579
| 0
| 5.316789
| 0
| 56.513114
| 13.71668
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 88.233397
| 28.5942
| 0
| 20.268296
| 0
| 0
| 0
| 0
| 171.85
| 67.118311
| 29.703194
| 0
| 0
| 0
| 20.957272
| 0
| 0
| 0
| 5.316789
| 19.317116
| 15.337504
| 0
| 34.434395
| 40.767821
| 0
| -5.157404
| -1.180347
| -6.728109
| 1.397582
| 1.045227
| 0.785714
| 25
| 5
| 11
| 0
| 1
| 1
| 0
| 0
| 0
| 9
| 5
| 11
| 7
| 0
| 1
| 1
| 1
| -2.6469
| 79.1239
| 1
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OC)OC(=O)C
|
1,752
| 10.179644
| 10.179644
| 0.122041
| -0.781552
| 0.520803
| 230.348
| 204.14
| 230.188195
| 96
| 0
| 0.305185
| -0.481167
| 0.481167
| 0.305185
| 0.9375
| 1.5
| 2.0625
| 16.475246
| 10.089528
| 1.95795
| -2.025345
| 2.077331
| -2.030639
| 5.661992
| -0.13772
| 2.253286
| 2.904708
| 157.256696
| 12.062632
| 10.541885
| 10.541885
| 7.770056
| 6.565741
| 6.565741
| 4.230985
| 4.230985
| 2.602494
| 2.602494
| 1.599549
| 1.599549
| -0.57
| 3,073.482057
| 15.43
| 12.4993
| 13.43
| 99.187857
| 9.84339
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 51.869489
| 6.420822
| 6.606882
| 13.027704
| 14.637928
| 5.969305
| 0
| 0
| 0
| 64.711132
| 13.213764
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 24.289597
| 9.5314
| 0
| 64.711132
| 0
| 0
| 0
| 0
| 46.53
| 5.969305
| 4.794537
| 0
| 6.420822
| 13.213764
| 6.420822
| 44.945751
| 0
| 0
| 6.923737
| 9.84339
| 5.208738
| 0
| 10.179644
| 8.376981
| 0
| -0.781552
| 0
| 10.388672
| 3.294183
| 0
| 0.923077
| 16
| 1
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 3
| 12
| 0
| 0
| 0
| 0
| 3.6184
| 65.6818
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 9
| 0
|
CCCCCCCCCCOCCC(=O)O
|
1,753
| 11.064868
| 11.064868
| 0.062292
| -0.963679
| 0.569019
| 216.233
| 200.105
| 216.099774
| 86
| 0
| 0.303289
| -0.48123
| 0.48123
| 0.303289
| 0.666667
| 1.2
| 1.733333
| 16.368165
| 10.07097
| 2.049387
| -1.983696
| 2.054807
| -2.027286
| 5.81778
| -0.138566
| 2.133529
| 3.311309
| 233.967247
| 11.681798
| 8.56892
| 8.56892
| 7.019745
| 4.9738
| 4.9738
| 3.386812
| 3.386812
| 1.963962
| 1.963962
| 1.146523
| 1.146523
| -1.39
| 1,382.526612
| 13.61
| 7.963044
| 10.531286
| 88.096764
| 10.213055
| 5.783245
| 0
| 0
| 0
| 11.938611
| 14.383612
| 0
| 0
| 0
| 6.420822
| 12.841643
| 19.262465
| 6.420822
| 24.596666
| 17.721856
| 0
| 0
| 0
| 44.945751
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 27.93491
| 14.383612
| 0
| 44.945751
| 0
| 0
| 0
| 0
| 91.67
| 11.938611
| 14.383612
| 0
| 25.04571
| 25.683286
| 0
| 0
| 0
| 0
| 0
| 10.213055
| 0
| 0
| 31.343975
| 16.650696
| 0
| -1.852633
| 0
| 2.357963
| 0
| 0
| 0.7
| 15
| 2
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 2
| 5
| 9
| 0
| 0
| 0
| 0
| 1.4554
| 52.5976
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
C(CCC(=O)CCC(=O)O)CCC(=O)O
|
1,754
| 10.909383
| 10.909383
| 0.099537
| -0.128519
| 0.619731
| 187.158
| 182.118
| 187.038176
| 68
| 0
| 0.30212
| -0.358392
| 0.358392
| 0.30212
| 1.357143
| 2.071429
| 2.714286
| 16.77283
| 10.124843
| 2.192195
| -1.887264
| 2.171295
| -2.258599
| 5.617403
| -0.80376
| 2.605882
| 2.590652
| 484.503328
| 9.966255
| 7.044889
| 7.044889
| 6.825699
| 3.879227
| 3.879227
| 2.605089
| 2.605089
| 1.766275
| 1.766275
| 1.127652
| 1.127652
| -2.35
| 2,689.270048
| 8.257415
| 3.183573
| 1.188299
| 79.340601
| 5.207253
| 0
| 6.069221
| 0
| 5.693928
| 5.693928
| 4.629039
| 0
| 5.261892
| 0
| 30.331835
| 4.903092
| 10.720115
| 0
| 9.532131
| 0
| 5.261892
| 5.156663
| 0
| 0
| 0
| 41.233016
| 0
| 17.326601
| 4.903092
| 0
| 0
| 0
| 5.156663
| 0
| 16.538366
| 5.693928
| 34.960874
| 0
| 11.257379
| 0
| 76.76
| 0
| 5.207253
| 0
| 16.290948
| 5.563451
| 0
| 0
| 30.33469
| 6.066367
| 9.785702
| 5.261892
| 4.329547
| 0
| 0.099537
| 23.097787
| 0.821019
| 0
| 10.65211
| 0
| 0
| 0
| 0
| 14
| 0
| 5
| 0
| 0
| 0
| 1
| 1
| 2
| 4
| 0
| 5
| 1
| 0
| 0
| 0
| 2
| 0.84668
| 45.614
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C(C=C1)C2=NO[N+](=C2C#N)[O-]
|
1,755
| 10.712343
| 10.712343
| 0.062477
| -4.569794
| 0.576406
| 360.195
| 346.083
| 360.016391
| 124
| 0
| 0.524296
| -0.404263
| 0.524296
| 0.404263
| 0.652174
| 0.956522
| 1.217391
| 31.205997
| 10.050322
| 2.159974
| -2.086853
| 2.380231
| -1.926628
| 7.465406
| 0.280619
| 2.398727
| 2.017771
| 679.048916
| 17.087576
| 11.642184
| 13.431038
| 10.606086
| 6.288386
| 9.34898
| 4.628406
| 6.955862
| 2.703605
| 3.600912
| 1.846656
| 2.639345
| -1.66
| 77,258.193811
| 17.690087
| 6.844358
| 6.541383
| 131.356686
| 9.047494
| 11.499024
| 0
| 0
| 0
| 15.645394
| 19.573646
| 9.130097
| 0
| 0
| 24.265468
| 41.813193
| 0
| 0
| 37.751237
| 15.645394
| 0
| 0
| 0
| 6.420822
| 0
| 59.65784
| 0
| 11.499024
| 9.047494
| 0
| 11.499024
| 15.645394
| 19.573646
| 15.550918
| 0
| 11.126903
| 48.530937
| 0
| 0
| 0
| 133.52
| 15.645394
| 9.130097
| 0
| 11.499024
| 6.420822
| 11.126903
| 24.265468
| 24.265468
| 0
| 9.047494
| 19.573646
| 30.315282
| 0
| 34.814553
| 0
| 1.734664
| 0.124954
| 12.407694
| 0.52022
| 0
| -9.139588
| 0.076923
| 23
| 4
| 8
| 0
| 0
| 0
| 2
| 0
| 2
| 4
| 4
| 10
| 6
| 0
| 0
| 0
| 2
| 2.2204
| 81.0342
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CC=C1CC2=CC=C(C=C2)OP(=O)(O)O)OP(=O)(O)O
|
1,756
| 11.645746
| 11.645746
| 0.011869
| -3.715169
| 0.621389
| 271.342
| 254.206
| 271.099062
| 100
| 0
| 0.250779
| -0.352039
| 0.352039
| 0.250779
| 1.166667
| 1.777778
| 2.277778
| 32.233116
| 10.181302
| 2.091479
| -2.048798
| 2.080679
| -2.245486
| 7.887595
| 0.095269
| 2.333454
| 2.597327
| 496.769652
| 13.596012
| 9.925522
| 10.742018
| 8.447707
| 5.560453
| 7.106772
| 3.821069
| 5.382492
| 2.361496
| 3.290727
| 1.369308
| 1.884748
| -1.44
| 8,073.750859
| 14.620386
| 6.481181
| 4.438375
| 106.408055
| 11.050456
| 0
| 0
| 10.023291
| 5.90718
| 0
| 4.794537
| 13.556771
| 0
| 0
| 0
| 43.651868
| 12.108208
| 4.895483
| 13.212334
| 15.930471
| 0
| 5.316789
| 10.872641
| 17.737127
| 13.089513
| 29.82892
| 0
| 0
| 16.18943
| 0
| 0
| 0
| 27.41449
| 10.023291
| 0
| 23.199632
| 29.160952
| 0
| 0
| 0
| 115.28
| 10.023291
| 13.212334
| 0
| 10.802663
| 18.652964
| 12.841643
| 24.265468
| 0
| 0
| 5.316789
| 10.872641
| 22.04673
| 0
| 11.633878
| 7.673078
| 5.730758
| -0.242601
| 5.476464
| 1.668788
| 1.144741
| -3.715169
| 0.363636
| 18
| 5
| 6
| 0
| 0
| 0
| 1
| 0
| 1
| 4
| 3
| 7
| 6
| 0
| 0
| 0
| 1
| -0.1973
| 68.4368
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C1=CC(=CC=C1C(=O)NCCCCN)S(=O)(=O)N
|
1,757
| 11.774863
| 11.774863
| 0.007519
| -3.719967
| 0.315003
| 317.436
| 298.284
| 317.086783
| 112
| 0
| 0.250779
| -0.352039
| 0.352039
| 0.250779
| 1.15
| 1.75
| 2.3
| 32.233129
| 10.180847
| 2.092204
| -2.058344
| 2.081035
| -2.250049
| 7.887638
| 0.095264
| 2.414093
| 2.404702
| 529.383458
| 15.010225
| 11.002492
| 12.713416
| 9.447707
| 6.175539
| 8.354314
| 4.190508
| 6.068159
| 2.622728
| 3.775566
| 1.554028
| 2.227581
| -1.09
| 21,862.023811
| 16.962882
| 8.253447
| 5.91094
| 124.138036
| 10.633577
| 0
| 0
| 10.023291
| 5.90718
| 0
| 4.794537
| 13.556771
| 12.628789
| 0
| 0
| 43.651868
| 17.984996
| 4.895483
| 13.212334
| 28.55926
| 0
| 10.633577
| 5.138974
| 17.737127
| 18.966301
| 29.82892
| 0
| 0
| 15.772551
| 0
| 0
| 12.628789
| 33.291278
| 10.023291
| 0
| 23.199632
| 29.160952
| 0
| 0
| 0
| 101.29
| 10.023291
| 13.212334
| 0
| 10.802663
| 17.984996
| 19.3864
| 24.265468
| 0
| 0
| 23.262366
| 5.138974
| 22.154184
| 4.021914
| 11.767344
| 10.820133
| 0.408225
| 0.413036
| 5.524589
| 1.812476
| 1.436955
| -3.719967
| 0.416667
| 20
| 4
| 6
| 0
| 0
| 0
| 1
| 0
| 1
| 5
| 4
| 8
| 8
| 0
| 0
| 0
| 1
| 0.3209
| 81.2381
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 4
| 0
|
C1=CC(=CC=C1C(=O)NCCCCNCS)S(=O)(=O)N
|
1,758
| 11.507537
| 11.507537
| 0.26263
| -0.766131
| 0.46705
| 244.272
| 232.176
| 244.051778
| 88
| 0
| 0.350225
| -0.393569
| 0.393569
| 0.350225
| 1.6875
| 2.4375
| 3
| 32.11692
| 10.170044
| 2.343032
| -2.133599
| 2.266231
| -2.27039
| 7.797524
| -0.045936
| 2.590761
| 2.232656
| 435.762316
| 11.706742
| 8.353529
| 9.247957
| 7.613392
| 4.840867
| 5.288081
| 3.590393
| 4.048592
| 2.509646
| 2.758717
| 1.673119
| 1.825332
| -0.89
| 5,282.560742
| 11.591174
| 4.540801
| 2.120652
| 96.918151
| 14.949918
| 17.357828
| 0
| 0
| 0
| 5.689743
| 4.5671
| 4.794537
| 4.983979
| 12.628789
| 0
| 6.066367
| 12.617665
| 12.710848
| 14.949918
| 12.628789
| 0
| 9.551078
| 0
| 29.882616
| 6.606882
| 22.747491
| 0
| 0
| 5.689743
| 0
| 0
| 12.628789
| 38.578948
| 4.736863
| 0
| 12.648723
| 22.083708
| 0
| 0
| 0
| 84.58
| 24.125577
| 9.901065
| 0
| 13.027704
| 5.02596
| 0
| 10.763943
| 6.066367
| 0
| 17.612768
| 9.84339
| 6.604002
| 3.94316
| 15.149062
| 18.776539
| -0.483065
| 0
| 1.562028
| -0.222855
| -0.273316
| 0
| 0.555556
| 16
| 2
| 6
| 0
| 1
| 1
| 0
| 1
| 1
| 7
| 3
| 7
| 2
| 0
| 1
| 1
| 2
| -0.8273
| 57.3686
| 0
| 2
| 2
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C1C(C(OC1N2C=CC(=NC2=O)S)CO)O
|
1,759
| 12.106836
| 12.106836
| 0.135285
| -1.337607
| 0.523079
| 320.309
| 304.181
| 320.123303
| 122
| 0
| 0.251781
| -0.386941
| 0.386941
| 0.251781
| 1.304348
| 2.086957
| 2.826087
| 16.55972
| 10.108253
| 2.480163
| -2.158219
| 2.321981
| -2.430304
| 5.828055
| -0.137306
| 3.152306
| 1.627279
| 760.002743
| 16.137464
| 12.032794
| 12.032794
| 11.058551
| 7.30987
| 7.30987
| 5.794256
| 5.794256
| 4.081669
| 4.081669
| 2.673227
| 2.673227
| -2.3
| 313,843.589723
| 14.302307
| 5.114666
| 2.309041
| 129.852306
| 26.000374
| 24.051954
| 23.796908
| 0
| 5.90718
| 0
| 9.361637
| 14.951936
| 0
| 0
| 0
| 12.841643
| 6.041841
| 6.32732
| 19.744455
| 22.88892
| 0
| 24.835824
| 0
| 43.423284
| 5.733667
| 12.65464
| 0
| 0
| 11.050456
| 5.817863
| 0
| 0
| 59.99301
| 9.5314
| 0
| 19.069544
| 12.65464
| 0
| 11.163878
| 0
| 148.41
| 30.44698
| 15.007592
| 0
| 11.859704
| 11.163878
| 12.841643
| 17.22174
| 0
| 0
| 20.268724
| 10.47053
| 7.014647
| 0
| 24.105487
| 23.13222
| 6.446542
| -0.231553
| 0.135285
| -0.269294
| 0
| 0
| 0.538462
| 23
| 5
| 10
| 1
| 1
| 2
| 0
| 2
| 2
| 9
| 4
| 10
| 3
| 1
| 1
| 2
| 4
| -1.6937
| 76.8237
| 0
| 2
| 2
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 4
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CC1NC(=O)C2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)O
|
1,760
| 13.000646
| 13.000646
| 0.070246
| -1.61944
| 0.361897
| 546.525
| 516.285
| 546.173726
| 210
| 0
| 0.309835
| -0.49287
| 0.49287
| 0.309835
| 0.974359
| 1.769231
| 2.512821
| 16.727246
| 9.669958
| 2.505795
| -2.403733
| 2.554974
| -2.596562
| 5.788589
| -0.277347
| 3.576008
| 1.478859
| 1,261.813976
| 27.421556
| 21.311471
| 21.311471
| 18.854106
| 12.66903
| 12.66903
| 10.034505
| 10.034505
| 7.986218
| 7.986218
| 6.027709
| 6.027709
| -3.29
| 1,050,273,772.8495
| 25.959533
| 10.029944
| 4.140226
| 223.072578
| 53.58415
| 24.415866
| 22.998047
| 18.832481
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 6.066367
| 35.746826
| 17.399264
| 33.351265
| 58.378687
| 5.969305
| 0
| 0
| 11.835812
| 43.04462
| 34.226301
| 40.955823
| 0
| 28.747559
| 23.684315
| 0
| 28.747559
| 0
| 91.327608
| 20.689085
| 11.835812
| 22.608261
| 24.265468
| 0
| 0
| 0
| 162.6
| 49.148586
| 25.220647
| 0
| 31.036547
| 34.98232
| 11.126903
| 7.109798
| 13.176165
| 18.199101
| 0
| 33.158041
| 39.648438
| 0
| 13.000646
| 40.781692
| 2.237788
| 0.524854
| 7.285255
| -6.945465
| -0.44459
| 3.078049
| 0.518519
| 39
| 4
| 12
| 1
| 3
| 4
| 2
| 0
| 2
| 12
| 4
| 12
| 6
| 0
| 2
| 2
| 6
| 0.0884
| 129.9922
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 3
| 0
| 0
| 0
| 1
| 7
| 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
| 0
| 0
| 0
| 0
|
COC1=C(C=C(C=C1)C2C3C(CC4=C(C5=C(C=C24)OCO5)OC6C(C(C(C(O6)CO)O)O)O)COC3=O)OC
|
1,761
| 10.252765
| 10.252765
| 0.25633
| -1.072161
| 0.493351
| 326.382
| 308.238
| 326.116109
| 120
| 0
| 0.167138
| -0.387483
| 0.387483
| 0.167138
| 1.272727
| 2.090909
| 2.863636
| 32.166492
| 10.136316
| 2.435863
| -2.159459
| 2.326384
| -2.32337
| 7.988598
| -0.02885
| 3.048165
| 1.829671
| 652.823344
| 15.68987
| 11.739901
| 12.556397
| 10.630229
| 6.855746
| 8.010446
| 4.992835
| 6.142665
| 3.542744
| 4.631357
| 2.435752
| 3.277138
| -1.46
| 152,764.908406
| 15.436248
| 6.343208
| 2.633396
| 130.244811
| 26.417253
| 24.051954
| 17.692941
| 0
| 0
| 0
| 4.5671
| 14.951936
| 11.761885
| 0
| 0
| 0
| 18.050464
| 12.431286
| 14.949918
| 28.743626
| 0
| 19.519035
| 5.733667
| 24.5398
| 23.784131
| 12.65464
| 0
| 0
| 11.467335
| 5.817863
| 0
| 11.761885
| 66.094453
| 4.736863
| 0
| 6.227901
| 12.65464
| 0
| 11.163878
| 0
| 145.33
| 24.5398
| 10.213055
| 0
| 5.817863
| 23.461488
| 5.752854
| 12.65464
| 16.328985
| 0
| 14.951936
| 16.204198
| 7.349325
| 1.570035
| 12.131656
| 20.394691
| 12.083888
| 1.576554
| 0
| -0.496842
| 0.55736
| 0
| 0.583333
| 22
| 6
| 9
| 0
| 1
| 1
| 0
| 2
| 2
| 10
| 4
| 10
| 5
| 0
| 1
| 1
| 3
| -1.2804
| 82.0384
| 0
| 2
| 2
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CSCCN)O)O)N
|
1,762
| 11.858732
| 11.858732
| 0.001308
| -5.522264
| 0.164855
| 539.249
| 523.121
| 538.967816
| 180
| 0
| 0.487893
| -0.387419
| 0.487893
| 0.387419
| 1.1875
| 1.84375
| 2.46875
| 32.453613
| 10.128441
| 2.462481
| -2.193831
| 2.660121
| -2.33277
| 8.076646
| -0.050268
| 3.121629
| 1.722961
| 1,212.660548
| 24.060113
| 15.303758
| 18.803536
| 14.584736
| 8.107142
| 13.723774
| 6.209286
| 12.056266
| 3.894006
| 8.296626
| 2.713515
| 6.501624
| -1.14
| 5,486,896.752651
| 25.482405
| 8.900781
| 5.853811
| 181.210169
| 45.24121
| 23.959076
| 11.744602
| 5.948339
| 0
| 27.923268
| 13.885384
| 18.424706
| 9.29461
| 0
| 0
| 11.806856
| 0
| 12.934202
| 56.798671
| 51.283075
| 0
| 19.519035
| 0
| 24.5398
| 12.340549
| 16.681124
| 0
| 0
| 11.292934
| 5.948339
| 0
| 22.364001
| 74.224518
| 38.818826
| 0
| 6.227901
| 11.121857
| 0
| 11.163878
| 0
| 282.03
| 59.069951
| 33.924512
| 0
| 17.112217
| 0
| 10.89442
| 0
| 0
| 0
| 39.903802
| 20.257354
| 41.921509
| 3.957622
| 58.16264
| 20.468455
| 4.562371
| -0.261579
| 0
| -5.132819
| -5.688705
| -10.906161
| 0.5
| 32
| 9
| 18
| 0
| 1
| 1
| 0
| 2
| 2
| 14
| 8
| 22
| 8
| 0
| 1
| 1
| 3
| -2.2193
| 104.9799
| 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
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)NC(=NC2=O)N
|
1,763
| 12.003861
| 12.003861
| 0.094945
| -4.629093
| 0.202501
| 474.456
| 452.28
| 474.128131
| 176
| 0
| 0.36182
| -0.387419
| 0.387419
| 0.36182
| 1.28125
| 2
| 2.6875
| 32.24532
| 10.12839
| 2.447655
| -2.163236
| 2.31735
| -2.448368
| 7.848708
| -0.121024
| 3.266498
| 1.621508
| 1,108.045119
| 23.629028
| 16.435843
| 17.252339
| 14.997708
| 9.19368
| 10.601929
| 6.945681
| 8.293756
| 4.65
| 5.547569
| 2.966775
| 3.73675
| -2.96
| 10,251,574.510953
| 23.697864
| 9.265242
| 5.086362
| 180.51265
| 32.15092
| 30.15592
| 17.692941
| 5.90718
| 5.90718
| 10.304165
| 18.339259
| 19.67403
| 8.417797
| 0
| 0
| 6.420822
| 6.420822
| 18.976043
| 37.139875
| 39.100265
| 0
| 24.24113
| 11.467335
| 43.423284
| 12.340549
| 12.65464
| 0
| 0
| 21.923097
| 5.817863
| 0
| 0
| 80.924868
| 28.813188
| 0
| 19.069544
| 12.65464
| 0
| 11.163878
| 0
| 260.89
| 59.307047
| 28.219926
| 0
| 29.823384
| 0
| 0
| 17.22174
| 4.722095
| 0
| 19.135021
| 21.937865
| 37.107707
| 0
| 34.415753
| 20.602848
| 16.62553
| -1.718142
| -1.31542
| -3.434043
| -0.738475
| -4.629093
| 0.533333
| 32
| 9
| 16
| 0
| 1
| 1
| 0
| 2
| 2
| 14
| 6
| 17
| 9
| 0
| 1
| 1
| 3
| -4.0019
| 105.0773
| 0
| 2
| 2
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 4
| 1
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COS(=O)(=O)NC(=O)C(CCC(=O)N)N)O)O)N
|
1,764
| 10.341994
| 10.341994
| 0.106023
| -0.819322
| 0.37244
| 318.457
| 288.217
| 318.219495
| 128
| 0
| 0.302841
| -0.48123
| 0.48123
| 0.302841
| 0.913043
| 1.478261
| 2.043478
| 16.365242
| 10.127583
| 2.006389
| -2.017331
| 2.02165
| -2.031978
| 5.660467
| -0.1367
| 2.511997
| 3.648751
| 428.16774
| 17.175516
| 14.103276
| 14.103276
| 11.163902
| 8.34591
| 8.34591
| 5.195936
| 5.195936
| 3.023185
| 3.023185
| 1.791688
| 1.791688
| -1.87
| 88,756.395152
| 21.13
| 16.49965
| 18.080459
| 139.975126
| 10.213055
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 67.683938
| 38.52493
| 6.420822
| 6.103966
| 15.007592
| 5.969305
| 0
| 0
| 0
| 57.973455
| 0
| 60.760201
| 0
| 0
| 0
| 0
| 0
| 0
| 22.286326
| 4.794537
| 0
| 51.869489
| 60.760201
| 0
| 0
| 0
| 57.53
| 12.073272
| 9.901065
| 0
| 6.420822
| 12.841643
| 25.683286
| 0
| 12.15204
| 12.15204
| 43.379858
| 5.106527
| 0
| 0
| 10.341994
| 18.100155
| 0
| -0.819322
| 0
| 24.746382
| 2.130792
| 0
| 0.45
| 23
| 2
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 3
| 13
| 0
| 0
| 0
| 0
| 4.9635
| 97.3356
| 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
| 9
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC=CCC=CCC=CCC=CC=CC(CCCC(=O)O)O
|
1,765
| 11.118604
| 11.118604
| 0.028437
| -0.073554
| 0.224898
| 302.458
| 272.218
| 302.22458
| 122
| 0
| 0.305875
| -0.458108
| 0.458108
| 0.305875
| 1.045455
| 1.818182
| 2.590909
| 16.543794
| 10.089496
| 2.163862
| -2.180867
| 2.143043
| -2.206659
| 5.699198
| -0.150299
| 2.518006
| 2.028402
| 401.930307
| 15.882623
| 13.87661
| 13.87661
| 10.825699
| 8.6541
| 8.6541
| 5.643588
| 5.643588
| 3.577327
| 3.577327
| 2.290844
| 2.290844
| -1.57
| 86,483.440471
| 18.478948
| 13.117918
| 10.199421
| 135.183975
| 4.736863
| 6.103966
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 62.297521
| 44.60095
| 6.420822
| 0
| 9.5314
| 5.969305
| 0
| 0
| 0
| 70.815098
| 0
| 48.608161
| 0
| 0
| 0
| 0
| 0
| 0
| 12.073272
| 9.5314
| 0
| 64.711132
| 48.608161
| 0
| 0
| 0
| 26.3
| 0
| 4.794537
| 0
| 12.073272
| 6.420822
| 25.683286
| 25.683286
| 0
| 18.22806
| 37.303838
| 4.736863
| 5.212155
| 0
| 11.118604
| 0
| 0
| -0.073554
| 0
| 26.509794
| 2.233001
| 0
| 0.55
| 22
| 0
| 2
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 2
| 10
| 0
| 1
| 1
| 1
| 5.6674
| 93.667
| 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
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 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
|
CCCCCC=CCC=CCC=CC=CC1CCCC(=O)O1
|
1,766
| 10.349098
| 10.349098
| 0.115216
| -0.811276
| 0.240607
| 322.489
| 288.217
| 322.250795
| 132
| 0
| 0.302841
| -0.48123
| 0.48123
| 0.302841
| 0.956522
| 1.695652
| 2.434783
| 16.365243
| 10.096204
| 2.00681
| -2.017477
| 2.070887
| -2.031979
| 5.660455
| -0.1367
| 2.511997
| 3.489041
| 355.898287
| 17.175516
| 14.622302
| 14.622302
| 11.163902
| 9.04625
| 9.04625
| 5.929916
| 5.929916
| 3.634163
| 3.634163
| 2.243356
| 2.243356
| -1.35
| 88,756.395152
| 21.65
| 17.010981
| 18.601699
| 141.354332
| 10.213055
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 75.483966
| 32.104108
| 6.420822
| 6.103966
| 15.007592
| 5.969305
| 0
| 0
| 0
| 83.656741
| 0
| 36.456121
| 0
| 0
| 0
| 0
| 0
| 0
| 22.286326
| 4.794537
| 0
| 77.552775
| 36.456121
| 0
| 0
| 0
| 57.53
| 12.073272
| 9.901065
| 0
| 6.420822
| 12.841643
| 12.841643
| 38.52493
| 6.07602
| 12.15204
| 25.151798
| 5.106527
| 0
| 0
| 10.349098
| 18.119636
| 0
| -0.811276
| 0
| 22.600852
| 2.24169
| 0
| 0.65
| 23
| 2
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 3
| 15
| 0
| 0
| 0
| 0
| 5.4115
| 97.5236
| 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
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
|
CCCCCCCCC=CCC=CC=CC(CCCC(=O)O)O
|
1,767
| 10.334474
| 10.334474
| 0.08344
| -0.838195
| 0.356189
| 322.445
| 292.205
| 322.214409
| 130
| 0
| 0.302841
| -0.48123
| 0.48123
| 0.302841
| 0.826087
| 1.304348
| 1.782609
| 16.365299
| 10.112023
| 2.007657
| -2.024272
| 2.041278
| -2.03193
| 5.66047
| -0.136702
| 2.494552
| 3.819846
| 407.592675
| 17.338653
| 13.973139
| 13.973139
| 11.057749
| 8.321285
| 8.321285
| 5.456045
| 5.456045
| 3.216052
| 3.216052
| 1.899768
| 1.899768
| -1.65
| 78,760.484185
| 21.35
| 15.253563
| 16.54656
| 139.09402
| 15.319582
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 74.794363
| 19.262465
| 6.420822
| 12.207933
| 20.114119
| 5.969305
| 0
| 0
| 0
| 64.077421
| 0
| 48.608161
| 0
| 0
| 0
| 0
| 0
| 0
| 33.49682
| 4.794537
| 0
| 51.869489
| 48.608161
| 0
| 0
| 0
| 77.76
| 12.073272
| 15.007592
| 0
| 12.524788
| 12.841643
| 25.683286
| 0
| 24.30408
| 24.30408
| 6.923737
| 5.106527
| 0
| 0
| 10.334474
| 27.74213
| 0
| -0.838195
| 0
| 18.455246
| 2.139679
| 0
| 0.526316
| 23
| 3
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 4
| 13
| 0
| 0
| 0
| 0
| 3.7682
| 94.2024
| 1
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CCCCCC(C=CC=CC=CC=CC(CCCC(=O)O)O)O
|
1,768
| 10.370021
| 10.370021
| 0.0052
| -0.973631
| 0.252797
| 336.472
| 304.216
| 336.23006
| 136
| 0
| 0.302841
| -0.48123
| 0.48123
| 0.302841
| 0.958333
| 1.708333
| 2.416667
| 16.365566
| 10.06705
| 2.123932
| -2.127731
| 2.062069
| -2.232189
| 5.66043
| -0.136801
| 2.547587
| 3.810691
| 421.354786
| 18.045759
| 14.680246
| 14.680246
| 11.574586
| 8.804449
| 8.804449
| 5.744749
| 5.744749
| 3.475638
| 3.475638
| 2.029702
| 2.029702
| -1.65
| 135,080.724835
| 22.35
| 16.216344
| 15.253563
| 145.458962
| 15.319582
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 68.373541
| 32.104108
| 6.420822
| 12.207933
| 20.114119
| 5.969305
| 0
| 0
| 0
| 70.498243
| 0
| 48.608161
| 0
| 0
| 0
| 0
| 0
| 0
| 33.49682
| 4.794537
| 0
| 58.29031
| 48.608161
| 0
| 0
| 0
| 77.76
| 18.177238
| 15.007592
| 0
| 12.841643
| 6.420822
| 12.841643
| 25.338485
| 12.15204
| 12.15204
| 25.151798
| 5.106527
| 0
| 0
| 10.370021
| 27.880208
| 0
| -0.890966
| 0
| 19.773268
| 2.200803
| 0
| 0.55
| 24
| 3
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 4
| 14
| 0
| 0
| 0
| 0
| 4.1583
| 98.8194
| 1
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)O
|
1,769
| 10.344922
| 10.344922
| 0.109707
| -0.816049
| 0.263028
| 320.473
| 288.217
| 320.235145
| 130
| 0
| 0.302841
| -0.48123
| 0.48123
| 0.302841
| 0.956522
| 1.652174
| 2.347826
| 16.365242
| 10.127438
| 2.006509
| -2.017336
| 2.026379
| -2.031978
| 5.660461
| -0.1367
| 2.511997
| 3.593369
| 391.690967
| 17.175516
| 14.362789
| 14.362789
| 11.163902
| 8.69608
| 8.69608
| 5.576363
| 5.576363
| 3.322995
| 3.322995
| 1.984044
| 1.984044
| -1.61
| 88,756.395152
| 21.39
| 16.755264
| 18.341087
| 140.664729
| 10.213055
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 68.373541
| 38.52493
| 6.420822
| 6.103966
| 15.007592
| 5.969305
| 0
| 0
| 0
| 70.815098
| 0
| 48.608161
| 0
| 0
| 0
| 0
| 0
| 0
| 22.286326
| 4.794537
| 0
| 64.711132
| 48.608161
| 0
| 0
| 0
| 57.53
| 12.073272
| 9.901065
| 0
| 6.420822
| 12.841643
| 12.841643
| 25.683286
| 6.07602
| 18.22806
| 31.227818
| 5.106527
| 0
| 0
| 10.344922
| 18.107856
| 0
| -0.816049
| 0
| 23.645674
| 2.217597
| 0
| 0.55
| 23
| 2
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 3
| 14
| 0
| 0
| 0
| 0
| 5.1875
| 97.4296
| 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
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
CCCCCC=CCC=CCC=CC=CC(CCCC(=O)O)O
|
1,770
| 10.411568
| 10.411568
| 0.084707
| -0.83504
| 0.132583
| 336.472
| 304.216
| 336.23006
| 136
| 0
| 0.302841
| -0.48123
| 0.48123
| 0.302841
| 1
| 1.708333
| 2.375
| 17.111586
| 10.12633
| 2.049844
| -2.059765
| 2.057133
| -2.075901
| 5.660479
| -0.266656
| 2.566708
| 3.736713
| 407.861911
| 17.882623
| 14.771037
| 14.771037
| 11.701907
| 8.856157
| 8.856157
| 5.652876
| 5.652876
| 3.439642
| 3.439642
| 2.059601
| 2.059601
| -1.65
| 153,512.229457
| 22.35
| 17.699934
| 16.715932
| 145.707569
| 5.106527
| 6.103966
| 0
| 0
| 0
| 5.969305
| 10.051773
| 4.887571
| 0
| 0
| 68.373541
| 38.52493
| 6.420822
| 0
| 20.045871
| 5.969305
| 0
| 0
| 0
| 70.815098
| 0
| 48.608161
| 0
| 0
| 0
| 0
| 0
| 0
| 22.437034
| 9.682108
| 0
| 64.711132
| 48.608161
| 0
| 0
| 0
| 66.76
| 12.073272
| 4.794537
| 0
| 6.420822
| 12.841643
| 12.841643
| 25.683286
| 6.07602
| 18.22806
| 36.115389
| 10.363763
| 0
| 0
| 14.715533
| 17.29699
| 0
| -0.83504
| 0
| 23.608615
| 2.213902
| 0
| 0.55
| 24
| 2
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 2
| 4
| 15
| 0
| 0
| 0
| 0
| 5.6848
| 98.9246
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
CCCCCC=CCC=CCC=CC=CC(CCCC(=O)O)OO
|
1,771
| 12.315921
| 12.315921
| 0.083692
| -1.281844
| 0.322668
| 443.46
| 418.26
| 443.180484
| 170
| 0
| 0.325721
| -0.481229
| 0.481229
| 0.325721
| 1.21875
| 1.9375
| 2.59375
| 16.371438
| 9.905787
| 2.229599
| -2.247706
| 2.231689
| -2.406291
| 5.962155
| -0.140088
| 2.747642
| 1.541466
| 1,065.34018
| 23.250348
| 17.258727
| 17.258727
| 15.223254
| 10.195523
| 10.195523
| 7.764098
| 7.764098
| 5.403
| 5.403
| 3.627256
| 3.627256
| -3.89
| 10,533,591.215823
| 22.787589
| 9.944598
| 5.836436
| 182.610496
| 31.564278
| 11.859704
| 0
| 5.948339
| 11.466447
| 11.938611
| 14.383612
| 4.794537
| 4.983979
| 0
| 12.132734
| 49.297378
| 18.52903
| 5.563451
| 24.596666
| 29.611992
| 0
| 15.284746
| 5.917906
| 38.145949
| 17.595212
| 51.309627
| 0
| 0
| 21.926512
| 11.766202
| 0
| 0
| 50.613399
| 22.430718
| 5.917906
| 40.747357
| 29.060005
| 0
| 0
| 0
| 187.5
| 23.887631
| 19.178149
| 0
| 30.267155
| 29.910344
| 18.405095
| 0
| 24.265468
| 0
| 20.601534
| 15.946722
| 0
| 0
| 52.855541
| 23.41453
| 7.122727
| -2.041091
| 5.522827
| 1.597885
| 0.694248
| 0
| 0.380952
| 32
| 7
| 11
| 0
| 1
| 1
| 1
| 1
| 2
| 7
| 6
| 11
| 9
| 0
| 0
| 0
| 3
| 0.6169
| 115.4766
| 2
| 0
| 0
| 1
| 0
| 2
| 1
| 0
| 2
| 2
| 3
| 1
| 0
| 0
| 0
| 1
| 3
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(CNC2=C1C(=O)N=C(N2)N)CCC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O
|
1,772
| 10.756944
| 10.756944
| 0.125
| -0.125
| 0.341477
| 113.16
| 102.072
| 113.084064
| 46
| 0
| 0.167105
| -0.623653
| 0.623653
| 0.167105
| 1.625
| 2.25
| 2.375
| 16.479364
| 10.03582
| 2.294325
| -2.161025
| 2.187496
| -2.265675
| 5.530201
| -0.526817
| 1.862419
| 2.73057
| 126.490225
| 6.198671
| 5.347026
| 5.347026
| 3.627827
| 2.926182
| 2.926182
| 2.859479
| 2.859479
| 1.647673
| 1.647673
| 0.892346
| 0.892346
| -0.53
| 63.322252
| 5.603869
| 1.471472
| 0.702861
| 49.411697
| 5.207253
| 0
| 11.753526
| 0
| 0
| 0
| 0
| 4.738834
| 0
| 0
| 0
| 0
| 26.689118
| 0
| 4.738834
| 6.214601
| 0
| 0
| 0
| 32.228043
| 0
| 5.207253
| 0
| 0
| 0
| 0
| 0
| 0
| 16.49236
| 0
| 5.207253
| 26.689118
| 0
| 0
| 0
| 0
| 26.07
| 0
| 5.207253
| 0
| 5.538925
| 0
| 17.580477
| 0
| 6.214601
| 13.847474
| 0
| 0
| 1.048611
| 0
| 0
| 10.756944
| -0.125
| 0
| 0
| 3.645833
| 3.923611
| 0
| 0.833333
| 8
| 0
| 2
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 1.1399
| 33.0044
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1(CCC=[N+]1[O-])C
|
1,773
| 12.313109
| 12.313109
| 0.351944
| -1.139282
| 0.800195
| 252.273
| 240.177
| 252.089878
| 94
| 0
| 0.322409
| -0.315682
| 0.322409
| 0.315682
| 0.736842
| 1.210526
| 1.578947
| 16.18805
| 9.827899
| 2.48427
| -2.265719
| 2.317963
| -2.443135
| 6.090843
| -0.12243
| 2.764775
| 2.230836
| 583.608538
| 13.294682
| 10.089999
| 10.089999
| 9.232017
| 5.979615
| 5.979615
| 4.390299
| 4.390299
| 3.28229
| 3.28229
| 2.404675
| 2.404675
| -2.62
| 37,379.762502
| 11.469264
| 4.242357
| 1.688636
| 110.000261
| 5.316789
| 0
| 5.538925
| 0
| 5.90718
| 6.031115
| 10.111326
| 4.794537
| 0
| 0
| 60.663671
| 11.126903
| 0
| 0
| 9.589074
| 11.938294
| 0
| 10.633577
| 0
| 5.538925
| 0
| 71.790574
| 0
| 0
| 10.633577
| 4.794537
| 0
| 0
| 11.938294
| 10.333462
| 0
| 11.126903
| 60.663671
| 0
| 0
| 0
| 58.2
| 11.57004
| 9.589074
| 0
| 5.90718
| 0
| 11.126903
| 0
| 0
| 60.663671
| 10.633577
| 0
| 0
| 0
| 23.885787
| 5.065825
| 0.341366
| -0.351944
| 17.975634
| 0
| 0
| 0
| 0.066667
| 19
| 2
| 4
| 0
| 1
| 1
| 2
| 0
| 2
| 2
| 2
| 4
| 2
| 0
| 1
| 1
| 3
| 1.7696
| 70.3384
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
|
C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=CC=C3
|
1,774
| 11.672315
| 11.672315
| 0.015985
| -0.539537
| 0.525068
| 223.192
| 214.12
| 223.070539
| 84
| 0
| 0.414588
| -0.446861
| 0.446861
| 0.414588
| 1.5
| 2.3125
| 3.125
| 16.56479
| 10.184629
| 2.401439
| -2.279231
| 2.294057
| -2.454888
| 5.942339
| 0.178906
| 2.595972
| 2.210863
| 524.895334
| 11.284093
| 8.188086
| 8.188086
| 7.664704
| 4.762399
| 4.762399
| 3.632442
| 3.632442
| 2.630853
| 2.630853
| 1.940495
| 1.940495
| -2.25
| 7,107.771411
| 9.010771
| 2.873661
| 1.062436
| 89.404981
| 20.771298
| 12.424745
| 5.687386
| 5.948339
| 0
| 11.652507
| 9.694447
| 4.794537
| 4.983979
| 0
| 0
| 0
| 6.544756
| 6.041841
| 9.5314
| 23.546828
| 0
| 9.967957
| 0
| 6.041841
| 29.102004
| 10.353804
| 0
| 0
| 21.509633
| 22.248126
| 0
| 0
| 35.254676
| 4.736863
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 113.34
| 11.652507
| 9.589074
| 0
| 24.284448
| 12.362619
| 0
| 4.89991
| 0
| 0
| 15.284746
| 10.47053
| 4.877149
| 0
| 30.728265
| 2.986806
| 5.047643
| 0.4258
| -0.160625
| -0.523313
| 0.784944
| 0
| 0.375
| 16
| 4
| 8
| 0
| 2
| 2
| 0
| 1
| 1
| 6
| 3
| 8
| 0
| 0
| 1
| 1
| 3
| -0.8972
| 55.3748
| 0
| 0
| 0
| 1
| 0
| 2
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 2
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C2COC(=O)N2C3=C(N1)NC(=NC3=O)N
|
1,775
| 10.289715
| 10.289715
| 0.210679
| -0.74603
| 0.2866
| 302.458
| 272.218
| 302.22458
| 122
| 0
| 0.302875
| -0.48123
| 0.48123
| 0.302875
| 0.909091
| 1.590909
| 2.272727
| 16.365133
| 10.164306
| 1.921341
| -1.901737
| 2.003805
| -1.919515
| 5.660899
| -0.136594
| 2.498265
| 3.442332
| 405.158519
| 16.305272
| 13.890631
| 13.890631
| 10.770056
| 8.394988
| 8.394988
| 5.186369
| 5.186369
| 3.056007
| 3.056007
| 1.802893
| 1.802893
| -1.75
| 61,147.523799
| 20.25
| 17.301948
| 18.25
| 135.559323
| 5.106527
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 5.920434
| 62.141935
| 32.104108
| 19.262465
| 0
| 9.901065
| 5.969305
| 0
| 0
| 0
| 71.131953
| 0
| 36.456121
| 0
| 11.840869
| 0
| 0
| 0
| 0
| 11.075833
| 4.794537
| 11.840869
| 71.131953
| 36.456121
| 0
| 0
| 0
| 37.3
| 5.969305
| 4.794537
| 0
| 6.420822
| 12.841643
| 19.262465
| 25.683286
| 0
| 0
| 55.220726
| 5.106527
| 0
| 0
| 10.289715
| 8.469062
| 0
| 5.272327
| 0
| 22.408353
| 2.227209
| 0
| 0.55
| 22
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 12
| 0
| 0
| 0
| 0
| 5.6639
| 94.6758
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
|
CCCCCC=CCC=CCC=CCC#CCCCC(=O)O
|
1,776
| 10.417361
| 10.417361
| 0.250262
| -0.717882
| 0.2637
| 320.473
| 288.217
| 320.235145
| 130
| 0
| 0.302841
| -0.48123
| 0.48123
| 0.302841
| 0.956522
| 1.652174
| 2.347826
| 16.595669
| 10.107007
| 2.360807
| -1.919472
| 2.296258
| -1.974584
| 5.660516
| -0.136657
| 3.261912
| 1.90983
| 395.690967
| 16.752866
| 14.45358
| 14.45358
| 11.236382
| 9.059115
| 9.059115
| 6.116055
| 6.116055
| 3.954
| 3.954
| 2.497318
| 2.497318
| -1.35
| 194,843.766759
| 19.696189
| 13.122341
| 11.820719
| 140.667812
| 9.84339
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 56.221501
| 44.945751
| 6.420822
| 12.207933
| 14.637928
| 5.969305
| 0
| 0
| 0
| 83.339886
| 0
| 36.456121
| 0
| 0
| 0
| 0
| 0
| 0
| 23.283765
| 9.5314
| 0
| 71.131953
| 36.456121
| 0
| 0
| 0
| 49.83
| 5.969305
| 4.794537
| 0
| 12.524788
| 6.103966
| 32.104108
| 25.683286
| 0
| 0
| 43.379858
| 9.84339
| 5.527374
| 0
| 10.417361
| 8.5763
| 0
| -0.717882
| 0
| 23.799089
| 2.231093
| 0
| 0.65
| 23
| 1
| 3
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 1
| 3
| 14
| 0
| 1
| 1
| 1
| 5.4279
| 95.5608
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 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
| 2
| 0
|
CCCCCC=CCC=CCC=CCC1C(O1)CCCC(=O)O
|
1,777
| 11.625253
| 11.625253
| 0.195082
| -1.212872
| 0.825115
| 258.06
| 253.02
| 256.964648
| 82
| 0
| 0.351953
| -0.476565
| 0.476565
| 0.351953
| 1.25
| 1.9375
| 2.5625
| 35.496835
| 10.16347
| 2.104428
| -2.024829
| 2.238345
| -2.093371
| 6.380261
| 0.069057
| 2.146714
| 2.925557
| 648.28958
| 11.869879
| 7.75169
| 9.263548
| 7.486071
| 4.24187
| 4.997799
| 3.162588
| 4.006224
| 2.07658
| 2.592889
| 1.422249
| 2.008794
| -1.52
| 3,567.83804
| 10.980103
| 3.808227
| 1.770388
| 99.421468
| 10.090506
| 5.693928
| 5.42879
| 0
| 0
| 5.969305
| 4.794537
| 4.794537
| 0
| 0
| 23.20188
| 12.132734
| 11.089
| 15.925558
| 9.901065
| 40.07411
| 0
| 4.983979
| 0
| 0
| 0
| 44.161623
| 0
| 0
| 5.42879
| 0
| 0
| 23.20188
| 16.059811
| 0
| 0
| 10.488465
| 22.993638
| 10.045267
| 10.902925
| 0
| 70.16
| 11.398096
| 9.589074
| 0
| 16.102786
| 10.539334
| 6.066367
| 12.132734
| 0
| 0
| 4.983979
| 28.308407
| 0
| 11.60194
| 24.936158
| 9.528115
| -0.34162
| -1.212872
| 3.877168
| 0
| 0
| 0
| 0
| 16
| 2
| 4
| 0
| 0
| 0
| 1
| 1
| 2
| 2
| 2
| 6
| 1
| 0
| 0
| 0
| 2
| 2.5331
| 61.548
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=C(C=C(C2=C1NC(=CC2=O)C(=O)O)Cl)Cl
|
1,778
| 10.267936
| 10.267936
| 0.17802
| -0.772393
| 0.593853
| 296.41
| 272.218
| 296.17763
| 116
| 0
| 0.302875
| -0.48123
| 0.48123
| 0.302875
| 0.727273
| 1.181818
| 1.636364
| 16.365133
| 10.185239
| 1.921142
| -1.868875
| 1.961791
| -1.919559
| 5.660927
| -0.136594
| 2.498265
| 3.583234
| 541.456014
| 16.305272
| 13.42653
| 13.42653
| 10.770056
| 7.816818
| 7.816818
| 4.648942
| 4.648942
| 2.628079
| 2.628079
| 1.47575
| 1.47575
| -2.29
| 61,147.523799
| 19.71
| 16.763447
| 17.71
| 134.625809
| 5.106527
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 11.840869
| 55.287986
| 12.841643
| 19.262465
| 19.262465
| 9.901065
| 5.969305
| 0
| 0
| 0
| 71.131953
| 0
| 0
| 0
| 47.363475
| 0
| 0
| 0
| 0
| 11.075833
| 4.794537
| 47.363475
| 71.131953
| 0
| 0
| 0
| 0
| 37.3
| 5.969305
| 4.794537
| 0
| 6.420822
| 32.104108
| 6.420822
| 19.262465
| 0
| 0
| 54.287212
| 5.106527
| 0
| 0
| 10.267936
| 8.447283
| 0
| 23.047949
| 0
| 7.717985
| 2.185513
| 0
| 0.55
| 22
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 6
| 0
| 0
| 0
| 0
| 4.0055
| 90.5838
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
|
CCCCCC#CCC#CCC#CCC#CCCCC(=O)O
|
1,779
| 10.276287
| 10.276287
| 0.18904
| -0.762847
| 0.491164
| 300.442
| 272.218
| 300.20893
| 120
| 0
| 0.302875
| -0.48123
| 0.48123
| 0.302875
| 0.727273
| 1.227273
| 1.818182
| 16.365133
| 10.102473
| 1.922065
| -1.957042
| 2.055351
| -1.91956
| 5.660914
| -0.136594
| 2.498265
| 3.433336
| 457.141725
| 16.305272
| 13.840743
| 13.840743
| 10.770056
| 8.359711
| 8.359711
| 5.179272
| 5.179272
| 3.076302
| 3.076302
| 1.836886
| 1.836886
| -1.85
| 61,147.523799
| 20.15
| 17.202219
| 18.15
| 135.626583
| 5.106527
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 11.840869
| 62.709583
| 12.841643
| 19.262465
| 12.841643
| 9.901065
| 5.969305
| 0
| 0
| 0
| 83.973597
| 0
| 0
| 0
| 35.522606
| 0
| 0
| 0
| 0
| 11.075833
| 4.794537
| 35.522606
| 83.973597
| 0
| 0
| 0
| 0
| 37.3
| 5.969305
| 4.794537
| 0
| 6.420822
| 25.683286
| 6.420822
| 38.52493
| 0
| 0
| 42.446343
| 5.106527
| 0
| 0
| 10.276287
| 8.455634
| 0
| 17.292244
| 0
| 11.408803
| 2.233699
| 0
| 0.65
| 22
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 9
| 0
| 0
| 0
| 0
| 4.7823
| 92.0418
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
|
CCCCCCCCC#CCC#CCC#CCCCC(=O)O
|
1,780
| 9.49641
| 9.49641
| 0.195198
| 0.195198
| 0.320294
| 396.454
| 376.294
| 396.169859
| 148
| 0
| 0.138065
| -0.507966
| 0.507966
| 0.138065
| 0.7
| 1.3
| 2.033333
| 16.254662
| 10.139119
| 2.162403
| -2.100156
| 2.274829
| -2.203872
| 5.856738
| 0.475171
| 3.514418
| 1.366521
| 1,362.020406
| 20.078775
| 16.106707
| 16.106707
| 14.725479
| 9.988601
| 9.988601
| 7.56747
| 7.56747
| 5.55725
| 5.55725
| 3.997331
| 3.997331
| -3.68
| 22,055,676.967919
| 17.201637
| 6.688079
| 2.918317
| 171.749491
| 15.074484
| 17.398321
| 0
| 0
| 0
| 0
| 10.633577
| 9.967957
| 0
| 0
| 6.066367
| 60.160755
| 24.216416
| 28.232578
| 5.106527
| 22.066803
| 0
| 30.569491
| 0
| 6.165776
| 13.089513
| 66.227122
| 0
| 28.525224
| 10.633577
| 0
| 5.749512
| 0
| 38.131954
| 0
| 0
| 11.729227
| 60.663671
| 0
| 44.842515
| 0
| 101.65
| 0
| 5.106527
| 0
| 11.915287
| 0
| 57.932028
| 5.563451
| 12.132734
| 24.265468
| 49.850981
| 4.983979
| 0
| 0
| 16.264806
| 16.385766
| 6.926285
| 1.842425
| 19.426674
| 0.195198
| 1.958847
| 0
| 0.130435
| 30
| 5
| 7
| 0
| 1
| 1
| 3
| 2
| 5
| 5
| 5
| 7
| 3
| 0
| 1
| 1
| 6
| 3.6702
| 117.0286
| 0
| 0
| 0
| 0
| 0
| 4
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 4
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
|
C1CNC(N1)C2=CC3=C(C=C2)N=C(N3)C4=CC5=C(C=C4)N=C(N5)C6=CC=C(C=C6)O
|
1,781
| 11.15399
| 11.15399
| 0.016866
| -0.842237
| 0.512768
| 451.379
| 431.219
| 450.068402
| 152
| 0
| 0.404438
| -0.441545
| 0.441545
| 0.404438
| 1.206897
| 1.862069
| 2.448276
| 35.496837
| 10.147393
| 2.215261
| -2.136186
| 2.372391
| -2.153095
| 7.989647
| 0.145404
| 2.974963
| 2.075053
| 988.965841
| 20.965891
| 15.932681
| 18.261035
| 13.829408
| 8.875414
| 10.44784
| 6.629655
| 8.564754
| 4.05639
| 5.587104
| 2.764927
| 4.681436
| -2.22
| 2,946,106.069697
| 21.487942
| 9.518994
| 5.65355
| 182.938273
| 15.03763
| 10.850364
| 6.606882
| 0
| 0
| 6.09324
| 4.983979
| 9.778516
| 0
| 0
| 48.811239
| 41.813193
| 27.334437
| 12.238684
| 9.5314
| 41.057005
| 0
| 14.535057
| 5.733667
| 42.838462
| 0
| 69.852573
| 0
| 0
| 5.733667
| 4.794537
| 0
| 34.963765
| 20.628297
| 17.888501
| 0
| 36.847164
| 52.646966
| 10.045267
| 0
| 0
| 83.03
| 6.09324
| 4.794537
| 0
| 12.524788
| 22.414428
| 21.178823
| 11.761885
| 18.460054
| 28.832568
| 18.831453
| 38.656389
| 7.055414
| 13.875043
| 20.85857
| 2.046647
| 7.096082
| 0.76214
| 9.25496
| 2.627524
| 4.645843
| 0
| 0.25
| 29
| 2
| 6
| 0
| 0
| 0
| 1
| 2
| 3
| 6
| 1
| 9
| 7
| 0
| 0
| 0
| 3
| 5.5031
| 114.6124
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)C1=C(N(C(=N1)COC(=O)N)CC2=CC=NC=C2)SC3=CC(=CC(=C3)Cl)Cl
|
1,782
| 11.811195
| 11.811195
| 0.342298
| -0.342298
| 0.615455
| 363.438
| 346.302
| 363.092914
| 130
| 0
| 0.307639
| -0.496768
| 0.496768
| 0.307639
| 1
| 1.769231
| 2.5
| 32.166602
| 10.140093
| 2.246743
| -2.127886
| 2.457865
| -2.03979
| 8.082935
| -0.133607
| 3.096759
| 1.961375
| 1,002.10548
| 18.095647
| 14.43106
| 15.247556
| 12.669035
| 8.192465
| 9.008962
| 5.813611
| 6.86581
| 4.122447
| 5.312803
| 2.965894
| 4.096242
| -2.92
| 1,409,830.576752
| 16.543171
| 6.766224
| 2.906194
| 155.605722
| 14.040826
| 5.749512
| 5.759165
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 36.027353
| 41.961654
| 18.016064
| 23.396248
| 14.268263
| 28.395492
| 0
| 4.5671
| 0
| 11.819221
| 7.109798
| 78.117894
| 0
| 11.436898
| 4.736863
| 0
| 5.749512
| 11.761885
| 17.646202
| 9.5314
| 0
| 18.181117
| 71.755998
| 0
| 16.351688
| 0
| 40.46
| 0
| 4.794537
| 0
| 5.969305
| 5.759165
| 32.494898
| 6.923737
| 18.871682
| 54.72778
| 16.699834
| 9.473726
| 12.991667
| 1.596438
| 13.802559
| 0
| 2.880217
| 1.0046
| 19.843662
| 1.981334
| 1.425221
| 1.640968
| 0.095238
| 26
| 0
| 4
| 0
| 1
| 1
| 2
| 1
| 3
| 5
| 0
| 5
| 3
| 0
| 0
| 0
| 4
| 4.9805
| 103.2
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 3
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)OC1=C(SC2=CC=CC=C2N3C1=CC=C3)C4=CC=C(C=C4)OC
|
1,783
| 12.436195
| 12.436195
| 0.416372
| -0.416372
| 0.620835
| 392.48
| 372.32
| 392.119464
| 142
| 0
| 0.414317
| -0.496768
| 0.496768
| 0.414317
| 1
| 1.75
| 2.464286
| 32.166602
| 10.140502
| 2.25978
| -2.164844
| 2.459133
| -2.223736
| 8.082937
| 0.162494
| 3.154074
| 1.936612
| 1,051.653643
| 19.672998
| 15.878273
| 16.69477
| 13.579719
| 8.810499
| 9.626995
| 6.482364
| 7.534563
| 4.431177
| 5.621533
| 3.000762
| 4.13111
| -3.12
| 3,521,094.325297
| 18.252968
| 7.480396
| 3.269592
| 167.730498
| 18.940735
| 5.749512
| 5.759165
| 0
| 0
| 6.09324
| 0
| 4.794537
| 0
| 0
| 36.027353
| 41.961654
| 25.187671
| 23.396248
| 14.268263
| 28.519426
| 0
| 9.467009
| 0
| 4.895483
| 21.205142
| 78.117894
| 0
| 11.436898
| 4.736863
| 4.794537
| 5.749512
| 11.761885
| 36.765391
| 4.736863
| 0
| 11.257379
| 71.755998
| 0
| 16.351688
| 0
| 43.7
| 6.09324
| 4.794537
| 0
| 0
| 5.759165
| 32.494898
| 4.89991
| 32.967026
| 54.72778
| 16.699834
| 9.473726
| 13.203961
| 1.589635
| 15.823845
| 0
| 2.837677
| 1.313565
| 19.843662
| 1.564961
| 0
| 4.98936
| 0.136364
| 28
| 0
| 5
| 0
| 1
| 1
| 2
| 1
| 3
| 5
| 0
| 6
| 3
| 0
| 0
| 0
| 4
| 5.1156
| 111.602
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 3
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN(C)C(=O)OC1=C(SC2=CC=CC=C2N3C1=CC=C3)C4=CC=C(C=C4)OC
|
1,784
| 5.763567
| 5.763567
| 0.681767
| 0.681767
| 0.699194
| 314.385
| 292.209
| 314.163043
| 122
| 0
| 0.215753
| -0.493601
| 0.493601
| 0.215753
| 1.130435
| 2
| 2.695652
| 16.493832
| 10.1437
| 2.092744
| -2.068964
| 2.154265
| -2.014947
| 5.944941
| 0.303021
| 3.230347
| 1.323357
| 646.541239
| 15.907567
| 13.455671
| 13.455671
| 11.309663
| 8.138009
| 8.138009
| 5.65344
| 5.65344
| 3.699752
| 3.699752
| 2.505722
| 2.505722
| -2.3
| 344,367.922434
| 15.590178
| 7.809739
| 4.58227
| 135.854892
| 13.996821
| 18.116641
| 0
| 5.897745
| 0
| 0
| 0
| 4.992405
| 0
| 0
| 5.156663
| 50.45167
| 18.05064
| 18.845566
| 13.996821
| 5.897745
| 0
| 5.156663
| 4.992405
| 32.607024
| 19.75852
| 47.349462
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 0
| 30.812929
| 11.157685
| 6.923737
| 36.280092
| 39.847335
| 0
| 0
| 0
| 56.85
| 0
| 0
| 0
| 0
| 6.606882
| 67.499809
| 0
| 0
| 37.255573
| 10.149068
| 13.996821
| 16.395281
| 0
| 4.299468
| 3.889937
| 1.956433
| 2.591169
| 9.918179
| 4.179474
| 4.103392
| 0
| 0.444444
| 23
| 0
| 5
| 0
| 1
| 1
| 1
| 1
| 2
| 5
| 0
| 5
| 8
| 0
| 0
| 0
| 3
| 3.55162
| 88.088
| 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
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
|
CC1=NOC(=C1)CCCCCOC2=CC=C(C=C2)C3=NCCO3
|
1,785
| 5.78469
| 5.78469
| 0.247037
| 0.247037
| 0.688767
| 328.412
| 304.22
| 328.178693
| 128
| 0
| 0.216034
| -0.493601
| 0.493601
| 0.216034
| 1.166667
| 2
| 2.666667
| 16.495075
| 10.143661
| 2.152415
| -2.068902
| 2.168249
| -2.021609
| 5.947284
| 0.302932
| 3.197152
| 1.338799
| 676.175277
| 16.77781
| 14.325914
| 14.325914
| 11.70351
| 8.565579
| 8.565579
| 6.212383
| 6.212383
| 3.913169
| 3.913169
| 2.628057
| 2.628057
| -2.3
| 475,851.254995
| 16.55403
| 7.994371
| 4.599679
| 142.219834
| 13.996821
| 18.116641
| 0
| 5.897745
| 0
| 0
| 0
| 4.992405
| 0
| 0
| 5.156663
| 57.375408
| 18.05064
| 18.342651
| 13.996821
| 5.897745
| 0
| 5.156663
| 4.992405
| 45.572602
| 13.213764
| 47.349462
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 0
| 30.310013
| 11.157685
| 6.923737
| 43.203829
| 39.847335
| 0
| 0
| 0
| 56.85
| 0
| 0
| 0
| 6.041841
| 6.606882
| 60.955053
| 0
| 0
| 44.17931
| 10.149068
| 13.996821
| 16.535272
| 0
| 4.452245
| 3.894048
| 1.953014
| 2.586416
| 10.188549
| 4.171548
| 5.385573
| 0
| 0.473684
| 24
| 0
| 5
| 0
| 1
| 1
| 1
| 1
| 2
| 5
| 0
| 5
| 8
| 0
| 0
| 0
| 3
| 3.94012
| 92.683
| 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
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
|
CC1COC(=N1)C2=CC=C(C=C2)OCCCCCC3=CC(=NO3)C
|
1,786
| 6.275373
| 6.275373
| 0.585958
| 0.585958
| 0.670559
| 348.83
| 327.662
| 348.12407
| 128
| 0
| 0.215807
| -0.492032
| 0.492032
| 0.215807
| 1.208333
| 2.125
| 2.833333
| 35.495692
| 10.143436
| 2.121571
| -2.09228
| 2.263608
| -2.02368
| 6.319905
| 0.303193
| 3.234617
| 1.383147
| 712.039478
| 16.77781
| 13.756285
| 14.512214
| 11.720347
| 8.243658
| 8.621622
| 5.774264
| 6.181464
| 3.766152
| 4.061522
| 2.555015
| 2.790112
| -2.01
| 496,148.257124
| 16.834089
| 8.196143
| 4.507751
| 146.158158
| 13.996821
| 18.116641
| 0
| 5.897745
| 0
| 0
| 0
| 4.992405
| 0
| 0
| 16.757603
| 44.385303
| 18.05064
| 23.8682
| 13.996821
| 17.498685
| 0
| 5.156663
| 4.992405
| 32.607024
| 19.75852
| 46.305728
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 11.60094
| 30.812929
| 11.157685
| 6.923737
| 36.280092
| 33.780968
| 5.022633
| 0
| 0
| 56.85
| 0
| 0
| 0
| 0
| 36.428411
| 42.700913
| 0
| 0
| 31.189205
| 10.149068
| 25.597761
| 16.388764
| 6.275373
| 4.281937
| 4.470934
| 1.826472
| 2.305623
| 7.625236
| 4.015224
| 3.921547
| 0
| 0.444444
| 24
| 0
| 5
| 0
| 1
| 1
| 1
| 1
| 2
| 5
| 0
| 6
| 8
| 0
| 0
| 0
| 3
| 4.20502
| 93.098
| 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
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
|
CC1=NOC(=C1)CCCCCOC2=C(C=C(C=C2)C3=NCCO3)Cl
|
1,787
| 11.991937
| 11.991937
| 0.030997
| -4.063075
| 0.129413
| 411.348
| 385.14
| 411.140666
| 156
| 0
| 0.326765
| -0.393579
| 0.393579
| 0.326765
| 1
| 1.666667
| 2.259259
| 31.19089
| 10.078762
| 2.239619
| -2.220428
| 2.350106
| -2.429619
| 7.512461
| -0.071496
| 2.579495
| 2.722389
| 744.084019
| 20.61252
| 14.537038
| 15.431466
| 12.546731
| 8.338145
| 10.135749
| 6.149516
| 7.926098
| 3.881122
| 4.779923
| 2.389869
| 3.025418
| -1.53
| 424,914.976612
| 23.509262
| 10.713658
| 8.348256
| 153.62137
| 35.529721
| 18.025796
| 0
| 0
| 5.559267
| 13.285506
| 19.327543
| 4.794537
| 0
| 0
| 6.420822
| 19.262465
| 12.706666
| 18.2743
| 34.777981
| 13.413625
| 0
| 9.967957
| 0
| 43.995186
| 24.630337
| 26.401536
| 0
| 0
| 16.565799
| 5.817863
| 0
| 7.595762
| 77.806337
| 10.98587
| 0
| 24.825916
| 9.589074
| 0
| 0
| 0
| 216.2
| 43.763554
| 29.473705
| 0
| 36.929624
| 12.841643
| 0
| 0
| 0
| 0
| 15.284746
| 14.893351
| 10.795878
| 0
| 45.496736
| 40.087663
| -1.254606
| 0.030997
| 0
| -3.554657
| -1.066713
| -4.063075
| 0.714286
| 27
| 9
| 12
| 0
| 0
| 0
| 0
| 1
| 1
| 8
| 9
| 13
| 12
| 0
| 0
| 0
| 1
| -2.5594
| 95.7454
| 0
| 4
| 4
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
C(CCC1=C(NC(=O)NC1=O)NCC(C(C(CO)O)O)O)CCP(=O)(O)O
|
1,788
| 5.819431
| 5.819431
| 0.250733
| 0.250733
| 0.578037
| 356.466
| 328.242
| 356.209993
| 140
| 0
| 0.216034
| -0.493601
| 0.493601
| 0.216034
| 1.076923
| 1.846154
| 2.538462
| 16.495074
| 10.10035
| 2.152447
| -2.071261
| 2.169826
| -2.02115
| 5.947292
| 0.303629
| 3.259617
| 1.249928
| 706.301199
| 18.192024
| 15.740128
| 15.740128
| 12.70351
| 9.565579
| 9.565579
| 6.91949
| 6.91949
| 4.413169
| 4.413169
| 2.98161
| 2.98161
| -2.3
| 1,270,038.115544
| 18.489868
| 9.412078
| 5.613214
| 154.949718
| 13.996821
| 18.116641
| 0
| 5.897745
| 0
| 0
| 0
| 4.992405
| 0
| 0
| 24.419128
| 50.954586
| 18.05064
| 18.342651
| 13.996821
| 5.897745
| 0
| 5.156663
| 4.992405
| 58.414245
| 13.213764
| 47.349462
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 0
| 30.310013
| 11.157685
| 6.923737
| 56.045472
| 39.847335
| 0
| 0
| 0
| 56.85
| 0
| 0
| 0
| 6.041841
| 6.606882
| 54.534231
| 19.262465
| 0
| 37.255573
| 17.072805
| 13.996821
| 16.604276
| 0
| 4.464081
| 3.910802
| 1.97884
| 2.641972
| 10.271691
| 6.852475
| 5.44253
| 0
| 0.52381
| 26
| 0
| 5
| 0
| 1
| 1
| 1
| 1
| 2
| 5
| 0
| 5
| 10
| 0
| 0
| 0
| 3
| 4.72032
| 101.917
| 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
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
|
CC1COC(=N1)C2=CC=C(C=C2)OCCCCCCCC3=CC(=NO3)C
|
1,789
| 6.335932
| 6.335932
| 0.203303
| 0.203303
| 0.51124
| 390.911
| 363.695
| 390.17102
| 146
| 0
| 0.216088
| -0.492032
| 0.492032
| 0.216088
| 1.148148
| 1.962963
| 2.666667
| 35.495692
| 10.100304
| 2.167761
| -2.09363
| 2.268309
| -2.028055
| 6.319936
| 0.303804
| 3.263875
| 1.302726
| 772.537255
| 19.062267
| 16.040742
| 16.796671
| 13.114194
| 9.671228
| 10.049192
| 7.040313
| 7.447513
| 4.479569
| 4.774939
| 3.030904
| 3.266001
| -2.01
| 1,829,803.633328
| 19.743356
| 9.789139
| 5.994774
| 165.252984
| 13.996821
| 18.116641
| 0
| 5.897745
| 0
| 0
| 0
| 4.992405
| 0
| 0
| 36.020068
| 44.888219
| 18.05064
| 23.365284
| 13.996821
| 17.498685
| 0
| 5.156663
| 4.992405
| 58.414245
| 13.213764
| 46.305728
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 11.60094
| 30.310013
| 11.157685
| 6.923737
| 56.045472
| 33.780968
| 5.022633
| 0
| 0
| 56.85
| 0
| 0
| 0
| 6.041841
| 29.883654
| 42.700913
| 12.841643
| 0
| 38.112943
| 10.149068
| 25.597761
| 16.598176
| 6.335932
| 4.44655
| 4.504979
| 1.8526
| 2.362535
| 7.914665
| 6.647983
| 5.281025
| 0
| 0.52381
| 27
| 0
| 5
| 0
| 1
| 1
| 1
| 1
| 2
| 5
| 0
| 6
| 10
| 0
| 0
| 0
| 3
| 5.37372
| 106.927
| 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
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
|
CC1COC(=N1)C2=CC(=C(C=C2)OCCCCCCCC3=CC(=NO3)C)Cl
|
1,790
| 11.269961
| 11.269961
| 0.056759
| -4.190398
| 0.830845
| 251.307
| 238.203
| 251.061614
| 90
| 0
| 0.294636
| -0.377159
| 0.377159
| 0.294636
| 1
| 1.588235
| 2.176471
| 32.239783
| 10.088934
| 2.14433
| -2.156233
| 2.292852
| -2.090688
| 7.856635
| 0.483956
| 2.255109
| 2.888652
| 662.505119
| 12.629392
| 9.583274
| 10.39977
| 7.909702
| 5.0761
| 6.516163
| 3.997902
| 5.387861
| 2.618773
| 3.530582
| 1.879465
| 2.585906
| -1.59
| 5,876.814209
| 11.882654
| 4.013398
| 2.112757
| 100.231422
| 4.89991
| 4.895483
| 0
| 0
| 10.118127
| 0
| 4.55275
| 0
| 8.417797
| 0
| 24.265468
| 12.132734
| 30.555179
| 0
| 12.970547
| 26.577962
| 0
| 0
| 0
| 4.895483
| 18.995254
| 36.398202
| 0
| 0
| 4.89991
| 5.687386
| 0
| 0
| 27.065891
| 10.118127
| 0
| 0
| 41.293686
| 0
| 10.772448
| 0
| 57.61
| 10.118127
| 12.970547
| 0
| 4.895483
| 5.386224
| 11.07361
| 6.066367
| 18.199101
| 31.127988
| 0
| 0
| 31.71504
| 0
| 1.842156
| 1.327616
| 0.910185
| 0
| 10.211091
| 0
| 0
| -0.422755
| 0.166667
| 17
| 1
| 4
| 0
| 0
| 0
| 2
| 0
| 2
| 3
| 1
| 5
| 2
| 0
| 0
| 0
| 2
| 2.1525
| 68.0896
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 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
|
CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)O
|
1,791
| 11.507056
| 11.507056
| 0.040132
| -0.789624
| 0.465437
| 257.685
| 245.589
| 257.079186
| 92
| 0
| 0.302153
| -0.381653
| 0.381653
| 0.302153
| 1.352941
| 1.941176
| 2.411765
| 35.495697
| 10.358438
| 2.16965
| -2.130941
| 2.222182
| -2.246778
| 6.315924
| 0.09984
| 2.188333
| 3.251041
| 481.007193
| 13.162772
| 9.307118
| 10.063047
| 7.824275
| 4.468807
| 4.846771
| 3.308119
| 3.666133
| 1.720279
| 1.973826
| 1.030709
| 1.326513
| -2.09
| 3,873.348526
| 12.977069
| 4.829419
| 2.93911
| 102.470084
| 22.100912
| 0
| 28.442318
| 0
| 0
| 5.90718
| 4.794537
| 9.967957
| 4.992405
| 0
| 11.60094
| 0
| 14.095344
| 0
| 4.794537
| 35.1034
| 0
| 9.967957
| 16.45974
| 0
| 24.728921
| 10.847038
| 0
| 0
| 22.100912
| 11.635726
| 0
| 11.60094
| 35.930035
| 0
| 0
| 10.488465
| 4.992405
| 5.15311
| 0
| 0
| 136.51
| 5.90718
| 4.794537
| 0
| 22.624455
| 5.817863
| 0
| 0
| 18.995254
| 0
| 14.960362
| 28.801942
| 0
| 5.842958
| 24.174824
| 0.040132
| 15.535221
| -0.912286
| 0
| 0
| 0
| 3.430262
| 0.25
| 17
| 6
| 8
| 0
| 0
| 0
| 0
| 1
| 1
| 5
| 3
| 9
| 2
| 0
| 0
| 0
| 1
| -0.8082
| 65.9217
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 4
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
|
CN(C)C1=NC(=C(N=C1Cl)C(=O)N=C(N)N)N
|
1,792
| 11.768484
| 11.768484
| 0.03366
| -0.759892
| 0.534117
| 311.777
| 293.633
| 311.126136
| 114
| 0
| 0.302153
| -0.381653
| 0.381653
| 0.302153
| 1.142857
| 1.761905
| 2.333333
| 35.495697
| 10.209864
| 2.205322
| -2.220049
| 2.263527
| -2.269918
| 6.316244
| 0.099839
| 2.685216
| 2.318062
| 562.969524
| 15.405413
| 11.549759
| 12.305688
| 9.986071
| 6.706835
| 7.084799
| 4.814954
| 5.172967
| 3.20227
| 3.455816
| 2.229864
| 2.47616
| -2.09
| 50,788.166839
| 15.301718
| 6.574506
| 3.719943
| 126.924021
| 22.100912
| 0
| 28.442318
| 0
| 0
| 5.90718
| 4.794537
| 9.967957
| 4.992405
| 0
| 24.442583
| 12.841643
| 13.089513
| 0
| 4.794537
| 35.1034
| 0
| 9.967957
| 16.45974
| 25.683286
| 23.72309
| 10.847038
| 0
| 0
| 22.100912
| 11.635726
| 0
| 11.60094
| 34.924204
| 0
| 0
| 36.171752
| 4.992405
| 5.15311
| 0
| 0
| 136.51
| 5.90718
| 4.794537
| 0
| 22.624455
| 5.817863
| 25.931156
| 12.841643
| 0
| 4.89991
| 14.960362
| 28.801942
| 0
| 6.134595
| 25.392916
| 0.125225
| 15.955043
| -0.66278
| 0
| 4.481522
| 1.684591
| 0
| 0.5
| 21
| 6
| 8
| 0
| 1
| 1
| 0
| 1
| 1
| 5
| 3
| 9
| 2
| 0
| 1
| 1
| 2
| 0.5062
| 82.2757
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 4
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
|
C1CCCN(CC1)C2=NC(=C(N=C2Cl)C(=O)N=C(N)N)N
|
1,793
| 11.710471
| 11.710471
| 0.070833
| -0.781439
| 0.538946
| 299.766
| 281.622
| 299.126136
| 110
| 0
| 0.302153
| -0.381653
| 0.381653
| 0.302153
| 1.4
| 2
| 2.45
| 35.495697
| 10.284397
| 2.204655
| -2.264978
| 2.255188
| -2.31869
| 6.316339
| 0.09984
| 2.320077
| 3.278832
| 539.818332
| 15.447229
| 11.591575
| 12.347504
| 9.272963
| 6.010613
| 6.388578
| 4.293456
| 4.651469
| 2.53276
| 2.786307
| 1.688403
| 1.923733
| -2.09
| 16,324.064279
| 15.965835
| 6.376012
| 3.473536
| 121.56491
| 22.100912
| 0
| 28.442318
| 0
| 0
| 5.90718
| 4.794537
| 9.967957
| 4.992405
| 0
| 11.60094
| 20.771212
| 12.586597
| 0
| 4.794537
| 35.1034
| 0
| 9.967957
| 16.45974
| 26.813052
| 17.178334
| 10.847038
| 0
| 0
| 22.100912
| 11.635726
| 0
| 11.60094
| 34.421289
| 0
| 0
| 31.259677
| 4.992405
| 5.15311
| 0
| 0
| 136.51
| 5.90718
| 4.794537
| 0
| 28.666296
| 12.362619
| 0
| 0
| 0
| 25.671121
| 14.960362
| 28.801942
| 0
| 6.06555
| 25.048088
| 0.073049
| 15.824584
| -0.813679
| 0.157832
| 0
| 6.589021
| 0
| 0.454545
| 20
| 6
| 8
| 0
| 0
| 0
| 0
| 1
| 1
| 5
| 3
| 9
| 4
| 0
| 0
| 0
| 1
| 0.3605
| 79.7507
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 4
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
|
CCN(C1=NC(=C(N=C1Cl)C(=O)N=C(N)N)N)C(C)C
|
1,794
| 11.70396
| 11.70396
| 0.047007
| -0.789943
| 0.529376
| 299.766
| 281.622
| 299.126136
| 110
| 0
| 0.302153
| -0.381653
| 0.381653
| 0.302153
| 1.3
| 1.85
| 2.3
| 35.495697
| 10.080999
| 2.241571
| -2.328908
| 2.278278
| -2.387754
| 6.316391
| 0.09984
| 2.280037
| 3.291592
| 560.625447
| 15.662772
| 11.807118
| 12.563047
| 9.0356
| 5.7452
| 6.123164
| 5.14353
| 5.501543
| 2.620608
| 2.874155
| 1.277285
| 1.530832
| -2.09
| 12,640.527654
| 15.965835
| 5.494957
| 3.473536
| 121.56491
| 22.100912
| 0
| 28.442318
| 0
| 0
| 5.90718
| 4.794537
| 9.967957
| 4.992405
| 0
| 11.60094
| 20.771212
| 12.586597
| 0
| 4.794537
| 35.1034
| 0
| 9.967957
| 16.45974
| 26.310137
| 17.681249
| 10.847038
| 0
| 0
| 22.100912
| 11.635726
| 0
| 11.60094
| 34.421289
| 0
| 0
| 31.259677
| 4.992405
| 5.15311
| 0
| 0
| 136.51
| 5.90718
| 4.794537
| 0
| 28.16338
| 5.817863
| 0
| 0
| 11.947582
| 20.771212
| 14.960362
| 28.801942
| 0
| 6.048884
| 24.888192
| 0.047007
| 15.553147
| -0.89029
| 0
| 0
| 5.915707
| 1.798464
| 0.454545
| 20
| 6
| 8
| 0
| 0
| 0
| 0
| 1
| 1
| 5
| 3
| 9
| 2
| 0
| 0
| 0
| 1
| 0.3605
| 79.7507
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 4
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)(C)N(C)C1=NC(=C(N=C1Cl)C(=O)N=C(N)N)N
|
1,795
| 5.899206
| 5.899206
| 0.676656
| 0.676656
| 0.585817
| 302.462
| 272.222
| 302.235814
| 122
| 0
| 0.119548
| -0.493576
| 0.493576
| 0.119548
| 1.045455
| 1.818182
| 2.590909
| 16.476732
| 10.101537
| 2.043137
| -2.067751
| 2.238409
| -2.016186
| 5.841637
| 0.304428
| 2.928816
| 1.733781
| 547.358801
| 15.62311
| 13.866067
| 13.866067
| 10.846867
| 8.777092
| 8.777092
| 6.029761
| 6.029761
| 4.169183
| 4.169183
| 2.858831
| 2.858831
| -1.48
| 137,967.749835
| 16.88311
| 9.519513
| 5.059425
| 133.790027
| 15.454509
| 5.749512
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 45.448667
| 43.148952
| 17.099769
| 6.606882
| 4.736863
| 10.902925
| 0
| 4.983979
| 5.733667
| 58.29031
| 13.151638
| 29.959396
| 0
| 5.749512
| 10.47053
| 0
| 5.749512
| 0
| 18.135617
| 6.420822
| 0
| 57.43294
| 24.395945
| 0
| 10.902925
| 0
| 51.04
| 0
| 0
| 0
| 0
| 6.544756
| 30.714738
| 49.474605
| 0
| 6.066367
| 30.237293
| 10.47053
| 5.899206
| 0
| 3.289792
| 1.23844
| 8.09645
| 0.968847
| 6.277593
| 12.14623
| 3.750108
| 0
| 0.578947
| 22
| 3
| 3
| 0
| 0
| 0
| 1
| 1
| 2
| 2
| 2
| 3
| 11
| 0
| 0
| 0
| 2
| 4.7985
| 94.5451
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
|
CCCCCCCCCOC1=CC2=C(C=C1)NC=C2CCN
|
1,796
| 10.883867
| 10.883867
| 0.232639
| -3.805009
| 0.485693
| 237.286
| 228.214
| 237.011059
| 78
| 0
| 0.363971
| -0.247309
| 0.363971
| 0.247309
| 1.642857
| 2.214286
| 2.571429
| 32.247988
| 10.710069
| 2.222241
| -1.8628
| 2.157027
| -2.343331
| 7.907552
| -0.714527
| 2.297965
| 3.116902
| 463.321343
| 10.930721
| 7.513019
| 9.146012
| 6.303549
| 3.479959
| 5.842775
| 2.522924
| 5.23558
| 1.235908
| 3.567174
| 0.709042
| 2.343142
| -1.06
| 967.443073
| 11.01728
| 3.594088
| 2.465112
| 84.596365
| 0
| 7.047672
| 0
| 0
| 14.362947
| 11.038738
| 0
| 18.351308
| 5.316789
| 4.681803
| 5.098682
| 11.336786
| 6.923737
| 0
| 17.894137
| 32.398815
| 0
| 5.098682
| 12.186646
| 11.263393
| 5.316789
| 0
| 0
| 0
| 15.137565
| 5.131558
| 0
| 11.336786
| 19.423659
| 21.8655
| 0
| 6.923737
| 4.339656
| 0
| 0
| 0
| 106.03
| 10.023291
| 13.212334
| 0
| 10.246835
| 5.131558
| 11.336786
| 18.653212
| 0
| 0
| 10.41547
| 5.138974
| 22.776969
| 0.801713
| 10.698062
| 11.252804
| 0
| -0.300723
| 0
| 0
| 1.315813
| -2.294638
| 0.4
| 14
| 3
| 7
| 0
| 0
| 0
| 0
| 1
| 1
| 5
| 2
| 9
| 2
| 0
| 0
| 0
| 1
| -1.4266
| 48.9669
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)NC1=[N+](N=C(S1)S(=O)(=O)N)C
|
1,797
| 13.189
| 13.189
| 0.374674
| -1.304767
| 0.600611
| 389.452
| 362.236
| 389.195071
| 152
| 0
| 0.370405
| -0.475397
| 0.475397
| 0.370405
| 1.214286
| 1.892857
| 2.464286
| 16.523674
| 9.970525
| 2.414427
| -2.36614
| 2.200933
| -2.610742
| 5.882163
| -0.149005
| 2.659715
| 2.211487
| 734.616523
| 20.681434
| 16.12935
| 16.12935
| 13.328606
| 9.30257
| 9.30257
| 6.739064
| 6.739064
| 4.481126
| 4.481126
| 3.152788
| 3.152788
| -2.87
| 1,282,184.569158
| 21.430303
| 9.889462
| 5.561703
| 163.88709
| 25.793756
| 0
| 6.103966
| 11.666345
| 5.90718
| 5.969305
| 9.589074
| 4.794537
| 0
| 0
| 37.255573
| 24.481115
| 20.01325
| 12.083682
| 24.227002
| 17.783665
| 0
| 10.216698
| 5.733667
| 44.876766
| 13.089513
| 47.730472
| 0
| 0
| 11.050456
| 0
| 0
| 0
| 59.067263
| 25.541296
| 0
| 25.831748
| 42.16702
| 0
| 0
| 0
| 121.96
| 24.156953
| 19.490139
| 0
| 17.573524
| 19.510334
| 11.984273
| 12.999757
| 4.89991
| 37.255573
| 5.316789
| 10.47053
| 5.44856
| 0
| 37.723326
| 11.875448
| 7.10297
| -2.451856
| 8.051273
| 1.390743
| 4.192869
| 0
| 0.45
| 28
| 4
| 8
| 0
| 1
| 1
| 1
| 0
| 1
| 5
| 3
| 8
| 8
| 0
| 0
| 0
| 2
| 0.667
| 103.1889
| 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(C=C(O2)C(=O)O)N)NC(=O)C
|
1,798
| 5.433632
| 5.433632
| 0.325463
| 0.325463
| 0.371256
| 161.188
| 152.116
| 161.082173
| 60
| 0
| 0.270253
| -0.344575
| 0.344575
| 0.270253
| 1.5
| 2.333333
| 3.083333
| 14.860123
| 10.165854
| 2.024024
| -1.915291
| 2.094589
| -2.456317
| 5.953927
| -0.113724
| 2.49119
| 2.676772
| 429.30541
| 8.552042
| 6.411315
| 6.411315
| 5.770857
| 3.585865
| 3.585865
| 2.589807
| 2.589807
| 1.753574
| 1.753574
| 1.115152
| 1.115152
| -1.84
| 924.231496
| 6.844729
| 2.335571
| 0.934297
| 68.93206
| 4.983979
| 0
| 0
| 0
| 5.83562
| 0
| 11.142951
| 4.983979
| 0
| 0
| 0
| 18.199101
| 0
| 22.924173
| 5.409284
| 16.869021
| 0
| 9.967957
| 5.733667
| 0
| 0
| 30.089873
| 0
| 0
| 11.142951
| 0
| 0
| 0
| 15.803577
| 0
| 0
| 5.563451
| 24.526421
| 0
| 11.033401
| 0
| 80.29
| 0
| 0
| 0
| 0
| 5.83562
| 16.596853
| 0
| 6.32732
| 18.199101
| 9.967957
| 11.142951
| 0
| 0
| 7.051961
| 5.433632
| 8.121271
| 0.325463
| 5.594306
| 1.640034
| 0
| 0
| 0
| 12
| 5
| 4
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 3
| 4
| 1
| 0
| 0
| 0
| 2
| -0.9727
| 46.3155
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 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
|
C1=CC2=C(C=C1C(=[NH2+])N)NC=N2
|
1,799
| 7.207226
| 7.207226
| 0.075463
| 0.075463
| 0.426766
| 160.18
| 152.116
| 160.074896
| 60
| 0
| 0.122354
| -0.383681
| 0.383681
| 0.122354
| 1.5
| 2.333333
| 3.083333
| 14.860123
| 10.165854
| 1.986715
| -1.955137
| 2.099626
| -2.099184
| 5.973278
| 1.344045
| 2.49119
| 2.676772
| 429.30541
| 8.552042
| 6.333965
| 6.333965
| 5.770857
| 3.54719
| 3.54719
| 2.54814
| 2.54814
| 1.731245
| 1.731245
| 1.103123
| 1.103123
| -1.84
| 924.231496
| 6.844729
| 2.335571
| 0.934297
| 68.93206
| 10.717646
| 5.83562
| 0
| 0
| 0
| 0
| 5.409284
| 4.983979
| 0
| 0
| 0
| 18.199101
| 5.563451
| 17.360722
| 0
| 16.869021
| 5.409284
| 9.967957
| 5.733667
| 0
| 0
| 30.089873
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 15.803577
| 0
| 5.409284
| 5.563451
| 24.526421
| 0
| 11.033401
| 0
| 78.55
| 0
| 0
| 0
| 5.83562
| 5.563451
| 11.033401
| 0
| 12.393687
| 12.132734
| 9.967957
| 11.142951
| 0
| 0
| 7.003776
| 7.207226
| 7.831271
| 0.075463
| 5.429306
| 1.619626
| 0
| 0
| 0
| 12
| 4
| 4
| 0
| 0
| 0
| 1
| 1
| 2
| 2
| 3
| 4
| 1
| 0
| 0
| 0
| 2
| 0.84697
| 47.1098
| 0
| 0
| 0
| 1
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 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
|
C1=CC2=C(C=C1C(=N)N)NC=N2
|
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