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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1,200
| 10.528311
| 10.528311
| 0.26325
| -0.704735
| 0.369204
| 348.527
| 312.239
| 348.266445
| 142
| 0
| 0.302851
| -0.48123
| 0.48123
| 0.302851
| 1.16
| 1.96
| 2.68
| 16.365195
| 9.547672
| 2.433713
| -2.502189
| 2.529675
| -2.409548
| 5.660617
| -0.136604
| 2.552255
| 1.758616
| 448.188685
| 18.070703
| 15.777002
| 15.777002
| 12.096555
| 10.329073
| 10.329073
| 8.102025
| 8.102025
| 6.053352
| 6.053352
| 4.540135
| 4.540135
| -1.09
| 298,955.889748
| 20.22471
| 10.800808
| 6.969885
| 152.762157
| 10.213055
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 50.490282
| 68.617376
| 6.420822
| 6.103966
| 15.007592
| 5.969305
| 0
| 0
| 23.671624
| 83.656741
| 0
| 24.30408
| 0
| 0
| 0
| 0
| 0
| 0
| 22.286326
| 4.794537
| 23.671624
| 77.552775
| 24.30408
| 0
| 0
| 0
| 57.53
| 5.969305
| 9.901065
| 0
| 12.524788
| 11.835812
| 43.93992
| 32.104108
| 0
| 0
| 31.227818
| 5.106527
| 0
| 0
| 10.528311
| 18.807445
| 0
| 2.382112
| 0
| 19.924679
| 2.190786
| 0
| 0.772727
| 25
| 2
| 3
| 3
| 0
| 3
| 0
| 0
| 0
| 2
| 2
| 3
| 12
| 3
| 0
| 3
| 3
| 5.3473
| 102.3436
| 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
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
CCCCCC(C=CC1CC2CC(C2)C1CC=CCCCC(=O)O)O
|
1,201
| 10.180343
| 10.180343
| 0.142543
| -0.933439
| 0.509593
| 290.271
| 276.159
| 290.079038
| 110
| 0
| 0.157305
| -0.507679
| 0.507679
| 0.157305
| 0.904762
| 1.666667
| 2.380952
| 16.506072
| 9.936488
| 2.319067
| -2.309886
| 2.421834
| -2.298533
| 5.515693
| 0.019665
| 2.421471
| 1.997881
| 696.803465
| 15.1459
| 10.892875
| 10.892875
| 9.952397
| 6.368997
| 6.368997
| 4.99966
| 4.99966
| 3.514868
| 3.514868
| 2.465958
| 2.465958
| -2.6
| 57,289.590265
| 13.386159
| 4.746545
| 2.295403
| 119.662207
| 30.2695
| 23.352502
| 11.499024
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6.066367
| 17.696186
| 24.117007
| 6.103966
| 30.2695
| 0
| 0
| 0
| 0
| 18.628754
| 0
| 41.458738
| 0
| 28.747559
| 4.736863
| 0
| 28.747559
| 0
| 31.636603
| 6.420822
| 0
| 17.230869
| 30.331835
| 0
| 0
| 0
| 110.38
| 12.207933
| 25.532637
| 0
| 35.168381
| 11.126903
| 0
| 30.331835
| 0
| 0
| 0
| 4.736863
| 5.624026
| 0
| 0
| 48.29762
| 0.89429
| -0.588933
| 6.666153
| -1.559823
| 0
| 0
| 0.2
| 21
| 5
| 6
| 0
| 1
| 1
| 2
| 0
| 2
| 6
| 5
| 6
| 1
| 0
| 0
| 0
| 3
| 1.5461
| 72.623
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
|
1,202
| 5.770662
| 5.770662
| 0.587838
| 0.587838
| 0.717123
| 208.692
| 195.588
| 208.076726
| 74
| 0
| 0.128528
| -0.310596
| 0.310596
| 0.128528
| 1.357143
| 2.285714
| 2.857143
| 35.495696
| 9.846178
| 2.390832
| -2.19345
| 2.391244
| -2.210926
| 6.288794
| 0.505245
| 2.79719
| 1.857837
| 335.645698
| 9.543606
| 7.9106
| 8.666529
| 6.8265
| 5.202499
| 5.580463
| 4.303885
| 4.691134
| 3.478482
| 3.70206
| 2.799164
| 2.910953
| -0.6
| 4,050.331229
| 8.687738
| 3.211703
| 1.334211
| 88.68217
| 5.316789
| 5.15311
| 0
| 0
| 0
| 0
| 0
| 4.983979
| 0
| 0
| 17.667307
| 30.892283
| 24.198431
| 0
| 0
| 11.60094
| 0
| 10.300767
| 0
| 37.264053
| 0
| 29.046139
| 0
| 0
| 5.316789
| 0
| 0
| 11.60094
| 17.06766
| 0
| 0
| 30.743822
| 18.329578
| 5.15311
| 0
| 0
| 24.92
| 0
| 0
| 0
| 0
| 17.112857
| 6.041841
| 24.825916
| 0
| 12.263211
| 16.367134
| 11.60094
| 0
| 5.770662
| 4.144933
| 4.218051
| 1.341759
| 0.665293
| 5.439158
| 5.864587
| 0
| 0
| 0.545455
| 14
| 1
| 2
| 0
| 2
| 2
| 0
| 1
| 1
| 2
| 1
| 3
| 1
| 0
| 2
| 2
| 3
| 2.3429
| 56.5507
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CC2C(CC1N2)C3=CN=C(C=C3)Cl
|
1,203
| 12.385426
| 12.385426
| 0.086417
| 0.086417
| 0.547969
| 345.527
| 310.247
| 345.266779
| 140
| 0
| 0.309164
| -0.462097
| 0.462097
| 0.309164
| 1.04
| 1.84
| 2.68
| 16.550407
| 9.571783
| 2.532469
| -2.457867
| 2.530475
| -2.43582
| 5.752371
| -0.143995
| 2.889801
| 1.572189
| 530.120261
| 17.551677
| 16.194067
| 16.194067
| 12.058551
| 10.667094
| 10.667094
| 9.244934
| 9.244934
| 7.970479
| 7.970479
| 6.431418
| 6.431418
| -0.83
| 716,696.601947
| 17.57719
| 7.057547
| 3.177104
| 152.725009
| 4.736863
| 6.103966
| 0
| 0
| 0
| 5.969305
| 9.694447
| 0
| 0
| 0
| 37.835327
| 64.332151
| 18.001588
| 5.917906
| 9.5314
| 5.969305
| 0
| 4.89991
| 29.58953
| 83.401695
| 7.047672
| 12.15204
| 0
| 0
| 0
| 0
| 0
| 0
| 36.104535
| 9.5314
| 29.58953
| 65.214047
| 12.15204
| 0
| 0
| 0
| 29.54
| 0
| 4.794537
| 0
| 17.991178
| 23.919494
| 18.256634
| 44.945751
| 0
| 0
| 37.947096
| 4.736863
| 5.691284
| 0
| 14.925497
| 0
| 0
| 2.709186
| 1.249764
| 15.510106
| 4.472942
| 2.274555
| 0.863636
| 25
| 0
| 3
| 2
| 2
| 4
| 0
| 0
| 0
| 3
| 0
| 3
| 2
| 2
| 2
| 4
| 4
| 4.4194
| 100.093
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1CCCC(N1C)C=CC2C3CCCCC3CC4C2C(OC4=O)C
|
1,204
| 3.213399
| 3.213399
| 0.567037
| 0.567037
| 0.691109
| 149.237
| 134.117
| 149.120449
| 60
| 0
| 0.00761
| -0.316946
| 0.316946
| 0.00761
| 1.272727
| 1.909091
| 2.454545
| 14.84594
| 10.08384
| 1.972709
| -2.083215
| 2.010502
| -2.228318
| 5.149945
| 0.608411
| 2.060753
| 2.50812
| 193.287568
| 8.104448
| 7.171208
| 7.171208
| 5.325699
| 4.038511
| 4.038511
| 2.879445
| 2.879445
| 1.877512
| 1.877512
| 1.069709
| 1.069709
| -0.82
| 370.935581
| 8.278232
| 4.140518
| 2.724337
| 68.441034
| 5.316789
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 30.331835
| 25.955682
| 6.041841
| 0
| 0
| 0
| 0
| 5.316789
| 0
| 19.3864
| 7.047672
| 35.895287
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 13.089513
| 6.420822
| 0
| 12.487189
| 30.331835
| 0
| 0
| 0
| 12.03
| 0
| 0
| 0
| 0
| 6.041841
| 6.420822
| 5.563451
| 0
| 13.114039
| 36.505994
| 0
| 0
| 0
| 0
| 3.213399
| 1.397546
| 0
| 11.099426
| 1.108472
| 2.1875
| 1.993657
| 0.4
| 11
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 1
| 1
| 3
| 0
| 0
| 0
| 1
| 1.837
| 48.6677
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(CC1=CC=CC=C1)NC
|
1,205
| 3.788333
| 3.788333
| 0.010023
| 0.010023
| 0.720284
| 221.303
| 206.183
| 221.120449
| 84
| 0
| 0.067223
| -0.296645
| 0.296645
| 0.067223
| 1
| 1.705882
| 2.588235
| 15.052022
| 9.82319
| 2.445477
| -2.340348
| 2.473697
| -2.407369
| 5.536767
| 0.3886
| 2.607119
| 2.049976
| 588.979103
| 11.457819
| 9.903259
| 9.903259
| 8.288642
| 6.243852
| 6.243852
| 5.270445
| 5.270445
| 4.317864
| 4.317864
| 3.549999
| 3.549999
| -1.6
| 17,488.551202
| 9.432136
| 2.99142
| 1.074222
| 101.486466
| 0
| 0
| 0
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 48.530937
| 35.598365
| 6.041841
| 5.538925
| 0
| 0
| 0
| 5.316789
| 0
| 24.925325
| 0
| 70.784743
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 0
| 11.959747
| 0
| 35.219384
| 48.530937
| 0
| 0
| 0
| 12.03
| 0
| 0
| 0
| 5.538925
| 6.041841
| 6.420822
| 22.253806
| 0
| 0
| 60.771462
| 0
| 0
| 0
| 0
| 3.788333
| 5.882523
| 0
| 18.155926
| 1.113866
| 2.309352
| 0
| 0.25
| 17
| 1
| 1
| 0
| 2
| 2
| 2
| 0
| 2
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 4
| 3.1505
| 68.9187
| 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
| 2
| 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
|
CC12C3=CC=CC=C3CC(N1)C4=CC=CC=C24
|
1,206
| 9.670525
| 9.670525
| 0.238333
| 0.238333
| 0.69802
| 217.312
| 198.16
| 217.146664
| 86
| 0
| 0.115392
| -0.507956
| 0.507956
| 0.115392
| 1.4375
| 2.25
| 3.0625
| 16.254696
| 9.594334
| 2.447293
| -2.49977
| 2.461088
| -2.556062
| 5.435248
| 0.157606
| 2.245291
| 2.177552
| 428.74356
| 11.336499
| 9.955285
| 9.955285
| 7.610009
| 6.168583
| 6.168583
| 5.562333
| 5.562333
| 4.807973
| 4.807973
| 3.505631
| 3.505631
| -1.02
| 5,586.283709
| 10.154319
| 3.235733
| 1.22604
| 96.683374
| 10.423316
| 5.749512
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 19.913841
| 53.978933
| 6.041841
| 0
| 5.106527
| 0
| 0
| 5.316789
| 5.917906
| 38.145949
| 6.544756
| 29.326004
| 0
| 5.749512
| 5.316789
| 0
| 5.749512
| 0
| 17.693125
| 11.835812
| 5.917906
| 31.395199
| 18.199101
| 0
| 0
| 0
| 32.26
| 0
| 5.106527
| 0
| 5.41499
| 17.709259
| 12.965578
| 17.547725
| 0
| 12.132734
| 25.23063
| 0
| 0
| 0
| 0
| 13.288932
| 3.023843
| 1.055285
| 6.492211
| 2.271319
| 5.785077
| 0
| 0.571429
| 16
| 2
| 2
| 1
| 1
| 2
| 1
| 0
| 1
| 2
| 2
| 2
| 0
| 0
| 1
| 1
| 3
| 2.204
| 64.7345
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1C2CC3=C(C1(CCN2)C)C=C(C=C3)O
|
1,207
| 10.763279
| 10.763279
| 0.382037
| -1.281714
| 0.482851
| 189.127
| 182.071
| 189.03857
| 72
| 0
| 0.439535
| -0.480034
| 0.480034
| 0.439535
| 1.692308
| 2.307692
| 2.692308
| 16.535519
| 10.315568
| 2.145346
| -2.021938
| 1.825283
| -2.366834
| 5.723651
| -0.138756
| 2.297674
| 2.860553
| 412.294616
| 10.008072
| 6.389228
| 6.389228
| 6.002908
| 3.292769
| 3.292769
| 2.314702
| 2.314702
| 1.308334
| 1.308334
| 0.690942
| 0.690942
| -1.83
| 751.339434
| 9.259526
| 3.270692
| 2.056152
| 70.539873
| 15.36329
| 6.041841
| 0
| 0
| 0
| 17.415112
| 4.794537
| 14.573053
| 0
| 4.739784
| 0
| 0
| 0
| 6.544756
| 14.42416
| 5.969305
| 0
| 9.723763
| 5.733667
| 12.586597
| 0
| 21.034881
| 0
| 0
| 17.179474
| 0
| 0
| 0
| 26.841436
| 11.339294
| 0
| 0
| 14.112169
| 0
| 0
| 0
| 131.32
| 23.456952
| 14.383612
| 0
| 6.544756
| 4.739784
| 0
| 0
| 4.983979
| 0
| 4.523095
| 10.840195
| 4.841481
| 0
| 33.234303
| 8.370636
| 4.27359
| -2.223761
| -1.28088
| 0
| -0.382037
| 0
| 0.4
| 13
| 4
| 8
| 0
| 0
| 0
| 0
| 1
| 1
| 6
| 3
| 8
| 3
| 0
| 0
| 0
| 1
| -2.4585
| 39.1999
| 1
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(C(C(=O)O)N)N1C(=O)NC(=O)O1
|
1,208
| 11.483058
| 11.483058
| 0.00176
| -0.04754
| 0.268104
| 610.751
| 568.415
| 610.30319
| 234
| 0
| 0.201483
| -0.504239
| 0.504239
| 0.201483
| 0.8
| 1.533333
| 2.288889
| 16.521947
| 9.855416
| 2.406019
| -2.432258
| 2.508797
| -3.102575
| 5.611969
| -0.922677
| 3.025714
| 1.429424
| 1,766.430434
| 31.45709
| 26.645478
| 26.645478
| 21.64453
| 15.69905
| 15.69905
| 13.256622
| 13.256622
| 10.139402
| 10.139402
| 7.393602
| 7.393602
| -4.4
| 14,502,310,152.58411
| 29.318691
| 11.19429
| 5.216166
| 264.101727
| 38.543447
| 17.833193
| 34.497071
| 5.749512
| 0
| 0
| 0
| 0
| 0
| 0
| 18.199101
| 64.718375
| 31.246738
| 54.015575
| 38.543447
| 0
| 0
| 0
| 0
| 37.766968
| 48.452124
| 94.04438
| 0
| 45.996095
| 23.847362
| 0
| 45.996095
| 0
| 63.148209
| 25.683286
| 0
| 45.464391
| 60.663671
| 0
| 0
| 0
| 81.82
| 0
| 10.213055
| 0
| 23.582705
| 45.400923
| 49.042332
| 21.590264
| 20.285962
| 30.331835
| 45.408484
| 18.947452
| 25.189892
| 0
| 1.428615
| 22.451107
| 6.750661
| 3.195438
| 20.091661
| 3.240175
| 1.923019
| 9.896099
| 0.351351
| 45
| 3
| 8
| 0
| 4
| 4
| 4
| 0
| 4
| 6
| 3
| 8
| 2
| 0
| 0
| 0
| 8
| 5.2839
| 171.3767
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 2
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C[NH+]1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)O)O3)[N+](CCC6=CC(=C5O)OC)(C)C)OC
|
1,209
| 11.480303
| 11.480303
| 0.001573
| -0.050295
| 0.244941
| 609.743
| 568.415
| 609.295913
| 234
| 0
| 0.201483
| -0.504239
| 0.504239
| 0.201483
| 0.8
| 1.533333
| 2.288889
| 16.521947
| 9.855416
| 2.405141
| -2.4323
| 2.510586
| -2.483665
| 5.612362
| -0.922677
| 3.025714
| 1.429424
| 1,766.430434
| 31.45709
| 26.592691
| 26.592691
| 21.64453
| 15.578461
| 15.578461
| 13.104089
| 13.104089
| 9.994581
| 9.994581
| 7.267128
| 7.267128
| -4.4
| 14,502,310,152.58411
| 29.318691
| 11.19429
| 5.216166
| 264.101727
| 33.643537
| 11.791353
| 34.497071
| 5.749512
| 0
| 0
| 4.89991
| 0
| 0
| 0
| 18.199101
| 90.171142
| 25.42824
| 40.423147
| 33.643537
| 0
| 0
| 4.89991
| 0
| 37.766968
| 48.452124
| 94.04438
| 0
| 45.996095
| 18.947452
| 0
| 45.996095
| 0
| 68.048119
| 25.683286
| 0
| 45.464391
| 60.663671
| 0
| 0
| 0
| 80.62
| 0
| 10.213055
| 0
| 23.582705
| 45.400923
| 49.042332
| 16.690354
| 20.285962
| 30.331835
| 50.308394
| 18.947452
| 25.163992
| 0
| 2.375134
| 22.444237
| 6.661754
| 3.143828
| 19.91125
| 3.160452
| 1.837713
| 9.801641
| 0.351351
| 45
| 2
| 8
| 0
| 4
| 4
| 4
| 0
| 4
| 7
| 2
| 8
| 2
| 0
| 0
| 0
| 8
| 6.701
| 172.253
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 2
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)O)O3)[N+](CCC6=CC(=C5O)OC)(C)C)OC
|
1,210
| 10.970387
| 10.970387
| 0.449629
| -1.406961
| 0.692818
| 233.231
| 222.143
| 233.091275
| 88
| 0
| 0.327544
| -0.479625
| 0.479625
| 0.327544
| 1.411765
| 2.058824
| 2.529412
| 16.369171
| 9.924894
| 2.294849
| -2.190303
| 2.209974
| -2.410868
| 5.796934
| -0.142534
| 2.821755
| 2.338279
| 518.139103
| 12.466255
| 9.083854
| 9.083854
| 8.014874
| 4.8822
| 4.8822
| 3.820263
| 3.820263
| 2.532396
| 2.532396
| 1.373088
| 1.373088
| -2.28
| 9,514.956808
| 11.212719
| 3.945472
| 1.996949
| 96.652435
| 10.840195
| 5.538925
| 0
| 5.824404
| 0
| 5.969305
| 0
| 4.794537
| 5.213385
| 10.197364
| 24.265468
| 17.700574
| 5.563451
| 0
| 9.901065
| 5.969305
| 0
| 20.624134
| 5.733667
| 12.462662
| 0
| 29.82892
| 0
| 11.387856
| 5.733667
| 0
| 0
| 0
| 31.699966
| 10.333462
| 0
| 12.487189
| 24.265468
| 0
| 11.387856
| 0
| 117.78
| 11.508231
| 4.794537
| 0
| 0
| 11.387856
| 5.563451
| 6.923737
| 24.265468
| 0
| 20.624134
| 10.840195
| 0
| 0
| 10.970387
| 22.405553
| 5.544192
| -0.629249
| 6.682639
| 0
| 1.443145
| 0
| 0.2
| 17
| 4
| 7
| 0
| 0
| 0
| 1
| 1
| 2
| 5
| 3
| 7
| 3
| 0
| 0
| 0
| 2
| 0.1252
| 58.7889
| 1
| 0
| 0
| 0
| 0
| 4
| 1
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 3
| 1
| 1
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
|
CC(C1=CC=C(C=C1)C2=NNN=N2)(C(=O)O)N
|
1,211
| 10.718796
| 10.718796
| 0.239005
| -0.329861
| 0.610008
| 182.307
| 160.131
| 182.167065
| 76
| 0
| 0.072594
| -0.389046
| 0.389046
| 0.072594
| 1.076923
| 1.692308
| 2.384615
| 16.287404
| 9.538633
| 2.524095
| -2.548773
| 2.545284
| -2.550872
| 5.036408
| -0.164214
| 2.087931
| 2.270455
| 197.301158
| 9.527098
| 8.974311
| 8.974311
| 6.084934
| 5.808541
| 5.808541
| 5.485298
| 5.485298
| 4.762565
| 4.762565
| 3.647822
| 3.647822
| -0.04
| 947.92045
| 9.512541
| 2.979117
| 1.237793
| 81.536186
| 5.106527
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 33.109939
| 37.016183
| 0
| 5.601051
| 5.106527
| 0
| 0
| 0
| 11.332897
| 64.394277
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 10.707578
| 0
| 11.332897
| 58.793226
| 0
| 0
| 0
| 0
| 20.23
| 0
| 5.106527
| 0
| 11.016041
| 5.917906
| 6.420822
| 38.52493
| 0
| 0
| 13.847474
| 0
| 0
| 0
| 0
| 10.718796
| -0.090856
| 0.519954
| 0
| 8.639259
| 4.546181
| 0
| 1
| 13
| 1
| 1
| 2
| 0
| 2
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 2
| 0
| 2
| 2
| 3.1178
| 54.5398
| 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
| 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
|
CC1CCCC2(C1(CCCC2)O)C
|
1,212
| 10.353556
| 10.353556
| 0.039352
| -1.288634
| 0.492425
| 159.141
| 150.069
| 159.053158
| 62
| 0
| 0.323226
| -0.481024
| 0.481024
| 0.323226
| 1.363636
| 1.818182
| 2.090909
| 16.374141
| 9.688507
| 2.497864
| -2.381005
| 2.353399
| -2.590462
| 5.838202
| -0.156203
| 1.792969
| 2.504702
| 206.627823
| 8.646264
| 5.779838
| 5.779838
| 4.955013
| 3.206416
| 3.206416
| 2.904701
| 2.904701
| 1.996468
| 1.996468
| 1.168833
| 1.168833
| -1.1
| 168.539059
| 8.00101
| 2.197101
| 1.186218
| 62.809533
| 15.946722
| 5.538925
| 0
| 0
| 0
| 11.938611
| 9.589074
| 0
| 0
| 0
| 0
| 12.841643
| 0
| 5.917906
| 19.802129
| 11.938611
| 0
| 0
| 11.651574
| 18.380568
| 0
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 27.690591
| 9.589074
| 5.917906
| 12.841643
| 0
| 0
| 0
| 0
| 100.62
| 23.395442
| 9.589074
| 0
| 12.841643
| 0
| 0
| 0
| 0
| 0
| 0
| 15.946722
| 0
| 0
| 20.59702
| 16.872887
| 4.022292
| -2.654236
| 0
| 0.078704
| 0
| 0
| 0.666667
| 11
| 4
| 5
| 1
| 0
| 1
| 0
| 0
| 0
| 3
| 3
| 5
| 2
| 1
| 0
| 1
| 1
| -0.7369
| 34.914
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(CC1(C(=O)O)N)C(=O)O
|
1,213
| 5.876265
| 5.876265
| 0.068333
| -0.068333
| 0.723065
| 190.073
| 181.001
| 189.011205
| 60
| 0
| 0.063939
| -0.324125
| 0.324125
| 0.063939
| 1.363636
| 2
| 2.454545
| 35.498261
| 10.109208
| 2.061575
| -2.07518
| 2.278894
| -2.048002
| 6.420136
| 0.818468
| 1.93918
| 3.165083
| 258.269013
| 8.430721
| 6.14268
| 7.654538
| 5.125898
| 3.32134
| 4.077269
| 2.43172
| 3.216885
| 1.472028
| 2.305549
| 0.872146
| 1.352085
| -0.24
| 275.363604
| 8.852937
| 3.437837
| 1.86332
| 76.10771
| 5.733667
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 35.334614
| 18.553556
| 6.041841
| 10.045267
| 0
| 23.20188
| 0
| 0
| 5.733667
| 12.965578
| 0
| 33.807819
| 0
| 0
| 5.733667
| 0
| 0
| 23.20188
| 0
| 0
| 0
| 18.52903
| 18.199101
| 10.045267
| 0
| 0
| 26.02
| 0
| 0
| 0
| 6.041841
| 10.045267
| 5.563451
| 0
| 6.066367
| 19.056471
| 0
| 28.935547
| 0
| 11.646667
| 0
| 1.116327
| 6.528457
| 0
| 5.391543
| 0
| 1.872562
| 0
| 0.25
| 11
| 2
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 1
| 3
| 1
| 0
| 0
| 0
| 1
| 3.0131
| 49.0644
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CC(C1=C(C(=CC=C1)Cl)Cl)N
|
1,214
| 10.288795
| 10.288795
| 0.083773
| -4.000644
| 0.434616
| 197.127
| 185.031
| 197.045309
| 72
| 0
| 0.325063
| -0.480086
| 0.480086
| 0.325063
| 1.5
| 2
| 2.333333
| 31.190889
| 10.173186
| 2.155348
| -2.057747
| 2.347852
| -2.294941
| 7.512454
| -0.138201
| 1.838191
| 3.576119
| 200.01526
| 9.776021
| 6.381372
| 7.275799
| 5.327186
| 3.35679
| 5.154394
| 2.47525
| 4.251832
| 1.281727
| 2.180529
| 0.640647
| 1.235163
| -0.42
| 229.773818
| 11.58
| 4.567743
| 6.300409
| 69.546074
| 20.627018
| 6.041841
| 0
| 0
| 0
| 13.565068
| 9.359585
| 0
| 0
| 0
| 0
| 12.841643
| 6.16191
| 0
| 24.252936
| 13.565068
| 0
| 0
| 5.733667
| 18.883484
| 6.16191
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 7.595762
| 33.066407
| 9.359585
| 0
| 12.841643
| 0
| 0
| 0
| 0
| 120.85
| 19.606908
| 9.359585
| 0
| 19.003553
| 0
| 0
| 0
| 0
| 0
| 0
| 20.627018
| 10.288795
| 0
| 26.919782
| 8.292375
| 5.093331
| -1.152119
| -1.030972
| -0.104992
| 0
| -4.000644
| 0.8
| 12
| 5
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 4
| 7
| 5
| 0
| 0
| 0
| 0
| -0.6438
| 41.7563
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(CC(C(=O)O)N)CP(=O)(O)O
|
1,215
| 10.404393
| 10.404393
| 0.017778
| -1.110556
| 0.597654
| 167.164
| 158.092
| 167.058243
| 64
| 0
| 0.324624
| -0.507955
| 0.507955
| 0.324624
| 1.5
| 2.166667
| 2.666667
| 16.367661
| 10.086668
| 2.130953
| -2.052512
| 2.156408
| -2.197892
| 5.748322
| -0.138192
| 2.027216
| 2.951594
| 298.109376
| 9.137828
| 6.266777
| 6.266777
| 5.609061
| 3.383389
| 3.383389
| 2.410895
| 2.410895
| 1.49538
| 1.49538
| 0.860822
| 0.860822
| -1.55
| 464.232357
| 8.545694
| 3.23154
| 1.733155
| 69.251168
| 15.946722
| 11.791353
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 12.132734
| 17.696186
| 0
| 0
| 15.007592
| 5.969305
| 0
| 0
| 5.733667
| 6.041841
| 0
| 29.82892
| 0
| 5.749512
| 5.733667
| 0
| 5.749512
| 0
| 16.18236
| 4.794537
| 0
| 11.605292
| 24.265468
| 0
| 0
| 0
| 83.55
| 12.011146
| 4.794537
| 0
| 5.749512
| 5.563451
| 0
| 12.132734
| 12.132734
| 0
| 0
| 15.946722
| 0
| 0
| 10.404393
| 17.514928
| 5.687222
| -1.092778
| 4.819567
| 0
| 0
| 0
| 0.125
| 12
| 4
| 4
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 3
| 4
| 2
| 0
| 0
| 0
| 1
| 0.4766
| 42.671
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CC(=C1)O)C(C(=O)O)N
|
1,216
| 9.857765
| 9.857765
| 0.12287
| -0.223029
| 0.707455
| 289.762
| 273.634
| 289.086956
| 104
| 0
| 0.176289
| -0.504215
| 0.504215
| 0.176289
| 1.15
| 1.9
| 2.65
| 35.495692
| 9.874973
| 2.246197
| -2.195108
| 2.42124
| -2.203266
| 6.32769
| 0.40233
| 2.682507
| 2.16988
| 628.119153
| 14.11252
| 10.935164
| 11.691093
| 9.681541
| 6.670488
| 7.048453
| 5.043456
| 5.42142
| 3.833752
| 4.24088
| 2.802348
| 3.10276
| -1.71
| 52,941.962639
| 13.28127
| 5.348086
| 2.23381
| 122.384031
| 15.529843
| 0
| 11.499024
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 41.932775
| 35.7223
| 12.462662
| 5.022633
| 10.213055
| 11.60094
| 0
| 5.316789
| 0
| 12.338728
| 13.089513
| 58.11119
| 0
| 11.499024
| 5.316789
| 0
| 11.499024
| 11.60094
| 23.302568
| 6.420822
| 0
| 22.608261
| 36.398202
| 5.022633
| 0
| 0
| 52.49
| 0
| 10.213055
| 0
| 22.439563
| 0
| 30.637237
| 5.563451
| 6.066367
| 18.199101
| 17.449523
| 11.60094
| 0
| 6.203959
| 0
| 23.321548
| 3.07558
| -0.256102
| 11.762985
| 0.741409
| 1.595066
| 0
| 0.25
| 20
| 3
| 3
| 0
| 1
| 1
| 2
| 0
| 2
| 3
| 3
| 4
| 1
| 0
| 0
| 0
| 3
| 3.0288
| 79.6403
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CNCC(C2=CC(=C(C(=C21)Cl)O)O)C3=CC=CC=C3
|
1,217
| 9.606224
| 9.606224
| 0.409197
| 0.409197
| 0.862022
| 247.382
| 222.182
| 247.193614
| 100
| 0
| 0.115371
| -0.507956
| 0.507956
| 0.115371
| 1.166667
| 1.888889
| 2.555556
| 16.254687
| 9.868821
| 2.229252
| -2.34641
| 2.271831
| -2.398342
| 5.366991
| 0.179665
| 2.373636
| 2.088871
| 382.683392
| 12.957819
| 11.653576
| 11.653576
| 8.740713
| 7.290112
| 7.290112
| 5.385605
| 5.385605
| 3.930324
| 3.930324
| 3.08732
| 3.08732
| -1.02
| 13,985.465726
| 13.412566
| 6.235942
| 3.050446
| 110.629061
| 10.006437
| 5.749512
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 19.913841
| 68.453258
| 6.041841
| 0
| 5.106527
| 0
| 0
| 4.89991
| 0
| 51.993423
| 13.089513
| 29.326004
| 0
| 5.749512
| 0
| 0
| 5.749512
| 0
| 29.137791
| 12.841643
| 0
| 44.236842
| 18.199101
| 0
| 0
| 0
| 23.47
| 0
| 5.106527
| 0
| 0
| 11.791353
| 12.841643
| 43.478881
| 0
| 12.132734
| 24.813751
| 0
| 0
| 0
| 2.631932
| 9.606224
| 2.778197
| 0.409197
| 6.524505
| 5.970745
| 6.912533
| 0
| 0.625
| 18
| 1
| 2
| 1
| 0
| 1
| 1
| 0
| 1
| 2
| 1
| 2
| 5
| 0
| 0
| 0
| 2
| 3.3715
| 76.0748
| 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
| 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
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCCN(CCC)C1CCC2=C(C1)C=C(C=C2)O
|
1,218
| 9.997184
| 9.997184
| 0.490877
| 0.490877
| 0.862022
| 247.382
| 222.182
| 247.193614
| 100
| 0
| 0.118598
| -0.507664
| 0.507664
| 0.118598
| 1.222222
| 1.944444
| 2.611111
| 16.255414
| 9.864442
| 2.243853
| -2.347853
| 2.303648
| -2.398669
| 5.410325
| 0.178648
| 2.386538
| 2.117503
| 382.683392
| 12.957819
| 11.653576
| 11.653576
| 8.75755
| 7.296095
| 7.296095
| 5.347407
| 5.347407
| 3.972998
| 3.972998
| 3.113835
| 3.113835
| -1.02
| 14,498.215901
| 13.412566
| 6.235942
| 2.862656
| 110.629061
| 10.006437
| 5.749512
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 25.980209
| 62.386891
| 6.041841
| 0
| 5.106527
| 0
| 0
| 4.89991
| 0
| 51.993423
| 13.089513
| 29.326004
| 0
| 5.749512
| 0
| 0
| 5.749512
| 0
| 29.137791
| 12.841643
| 0
| 44.236842
| 18.199101
| 0
| 0
| 0
| 23.47
| 0
| 5.106527
| 0
| 0
| 11.791353
| 12.841643
| 43.478881
| 0
| 12.132734
| 24.813751
| 0
| 0
| 0
| 2.606528
| 9.997184
| 2.532549
| 0.490877
| 6.565593
| 5.782784
| 6.857819
| 0
| 0.625
| 18
| 1
| 2
| 1
| 0
| 1
| 1
| 0
| 1
| 2
| 1
| 2
| 5
| 0
| 0
| 0
| 2
| 3.3715
| 76.0748
| 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
| 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
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCCN(CCC)C1CCC2=C(C1)C(=CC=C2)O
|
1,219
| 11.000316
| 11.000316
| 0.020833
| -1.138889
| 0.573855
| 186.167
| 176.087
| 186.064057
| 72
| 0
| 0.320322
| -0.480078
| 0.480078
| 0.320322
| 1.769231
| 2.384615
| 2.769231
| 16.466348
| 10.090612
| 2.172294
| -2.018814
| 2.025707
| -2.33418
| 5.730409
| -0.138
| 2.351841
| 2.853573
| 364.814601
| 10.008072
| 7.033766
| 7.033766
| 6.019745
| 3.673914
| 3.673914
| 2.716843
| 2.716843
| 1.737121
| 1.737121
| 0.949625
| 0.949625
| -1.56
| 801.977874
| 9.527413
| 3.442238
| 1.967854
| 73.313674
| 15.36329
| 11.802088
| 0
| 0
| 5.559267
| 5.969305
| 9.589074
| 0
| 5.156663
| 0
| 0
| 6.923737
| 6.420822
| 5.563451
| 14.42416
| 5.969305
| 0
| 5.156663
| 5.733667
| 19.3864
| 0
| 21.677503
| 0
| 0
| 11.292934
| 0
| 0
| 0
| 22.274337
| 11.215359
| 6.923737
| 11.323699
| 9.317632
| 0
| 0
| 0
| 109.32
| 17.570413
| 9.589074
| 0
| 11.984273
| 5.760247
| 0
| 0
| 6.923737
| 0
| 9.679758
| 10.840195
| 4.689912
| 0
| 21.380575
| 10.59689
| 5.116389
| -0.762315
| -1.071852
| -0.020833
| 1.571234
| 0
| 0.428571
| 13
| 4
| 6
| 0
| 0
| 0
| 0
| 1
| 1
| 4
| 3
| 6
| 3
| 0
| 0
| 0
| 1
| -0.76928
| 43.3809
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=C(C(=O)NO1)CC(C(=O)O)N
|
1,220
| 10.798967
| 10.798967
| 0.097166
| -1.502943
| 0.677847
| 209.201
| 198.113
| 209.068808
| 80
| 0
| 0.335179
| -0.479625
| 0.479625
| 0.335179
| 1.2
| 1.666667
| 2
| 16.370993
| 9.925827
| 2.295168
| -2.189476
| 2.179284
| -2.411368
| 5.876876
| -0.142537
| 2.172959
| 3.088498
| 394.388345
| 11.637828
| 8.097675
| 8.097675
| 6.853078
| 4.215504
| 4.215504
| 3.390006
| 3.390006
| 2.175804
| 2.175804
| 1.082505
| 1.082505
| -1.88
| 1,660.140589
| 11.19622
| 3.702169
| 2.133581
| 86.142574
| 15.946722
| 5.538925
| 0
| 0
| 0
| 11.938611
| 0
| 9.589074
| 0
| 0
| 12.132734
| 24.619923
| 0
| 5.563451
| 19.802129
| 11.938611
| 0
| 0
| 5.733667
| 12.462662
| 0
| 35.392371
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 22.151665
| 10.333462
| 0
| 22.845177
| 24.265468
| 0
| 0
| 0
| 100.62
| 17.477536
| 9.589074
| 0
| 5.563451
| 5.563451
| 0
| 31.189205
| 0
| 0
| 0
| 15.946722
| 0
| 0
| 21.347178
| 17.471979
| 4.515383
| -2.221135
| 5.450972
| 0
| 1.352289
| 0
| 0.2
| 15
| 4
| 5
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 3
| 5
| 3
| 0
| 0
| 0
| 1
| 0.6433
| 52.5765
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 2
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CC(C1=CC=C(C=C1)C(=O)O)(C(=O)O)N
|
1,221
| 10.426753
| 10.426753
| 0.131607
| -0.419119
| 0.899911
| 315.457
| 286.225
| 315.219829
| 126
| 0
| 0.115392
| -0.507956
| 0.507956
| 0.115392
| 1.217391
| 1.956522
| 2.608696
| 16.29369
| 9.488564
| 2.582198
| -2.620794
| 2.583656
| -2.650904
| 5.457871
| -0.066487
| 3.205767
| 1.786519
| 634.528886
| 16.457819
| 14.600789
| 14.600789
| 10.812227
| 9.101252
| 9.101252
| 8.663537
| 8.663537
| 7.28343
| 7.28343
| 5.54262
| 5.54262
| -1.06
| 252,370.788981
| 15.466679
| 4.733367
| 2.090755
| 138.8714
| 10.213055
| 5.749512
| 0
| 0
| 0
| 0
| 4.89991
| 0
| 0
| 0
| 26.837579
| 67.323492
| 18.001588
| 5.601051
| 10.213055
| 0
| 0
| 4.89991
| 5.41499
| 69.933202
| 13.089513
| 29.326004
| 0
| 5.749512
| 0
| 0
| 5.749512
| 0
| 39.845369
| 11.835812
| 5.41499
| 57.581401
| 18.199101
| 0
| 0
| 0
| 43.7
| 5.601051
| 10.213055
| 0
| 10.829981
| 11.791353
| 45.193621
| 11.126903
| 0
| 12.132734
| 31.737488
| 0
| 0
| 0
| 2.552289
| 20.461995
| 2.614312
| 0.389395
| 6.431109
| 5.157832
| 8.976402
| 0
| 0.7
| 23
| 2
| 3
| 2
| 1
| 3
| 1
| 0
| 1
| 3
| 2
| 3
| 3
| 1
| 1
| 2
| 4
| 3.2215
| 91.7226
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 1
| 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
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC12CCN(C(C1(C)C)CC3=C2C=C(C=C3)O)CC4(CC4)O
|
1,222
| 11.46533
| 11.46533
| 0.089019
| -0.590908
| 0.725322
| 361.529
| 330.281
| 361.240565
| 142
| 0
| 0.07257
| -0.389221
| 0.389221
| 0.07257
| 0.962963
| 1.666667
| 2.481481
| 16.286449
| 9.657262
| 2.488664
| -2.529231
| 2.513128
| -2.545027
| 5.51178
| -0.119192
| 2.802091
| 1.639807
| 880.132874
| 18.81119
| 16.83322
| 16.83322
| 12.872923
| 10.532364
| 10.532364
| 9.917881
| 9.917881
| 7.629354
| 7.629354
| 5.759029
| 5.759029
| -1.64
| 1,866,671.534368
| 17.457888
| 5.926518
| 2.606254
| 162.769319
| 5.106527
| 0
| 0
| 0
| 0
| 0
| 4.89991
| 0
| 0
| 0
| 63.235781
| 58.915534
| 25.04926
| 5.601051
| 5.106527
| 0
| 0
| 4.89991
| 5.41499
| 64.015296
| 13.089513
| 70.281827
| 0
| 0
| 0
| 0
| 0
| 0
| 28.697001
| 12.841643
| 5.41499
| 73.389859
| 42.464569
| 0
| 0
| 0
| 23.47
| 5.601051
| 5.106527
| 0
| 5.41499
| 11.959747
| 38.772799
| 22.253806
| 5.563451
| 0
| 68.135691
| 0
| 0
| 0
| 2.651875
| 11.46533
| 6.938612
| 0.478685
| 16.327427
| 3.990455
| 8.647616
| 0
| 0.52
| 27
| 1
| 2
| 1
| 2
| 3
| 2
| 0
| 2
| 2
| 1
| 2
| 0
| 0
| 1
| 1
| 5
| 4.8448
| 110.0878
| 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
| 2
| 0
| 0
| 0
| 2
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)(C)C1(CCN2CC3C4=CC=CC=C4CCC5=C3C(=CC=C5)C2C1)O
|
1,223
| 10.017664
| 10.017664
| 0.095046
| -0.227408
| 0.662165
| 329.827
| 309.667
| 329.118257
| 120
| 0
| 0.176289
| -0.504215
| 0.504215
| 0.176289
| 1.26087
| 2
| 2.695652
| 35.495692
| 9.873232
| 2.275178
| -2.241847
| 2.430383
| -2.284406
| 6.327707
| 0.305778
| 2.739927
| 2.133966
| 715.054707
| 16.396977
| 12.873941
| 13.62987
| 11.113392
| 7.728562
| 8.106526
| 5.887582
| 6.265547
| 4.439616
| 4.846744
| 3.28631
| 3.586722
| -1.97
| 208,541.298244
| 15.907916
| 6.648771
| 3.073197
| 140.999225
| 10.213055
| 0
| 11.499024
| 0
| 0
| 0
| 4.89991
| 0
| 0
| 6.578936
| 48.008795
| 29.177543
| 25.552175
| 5.022633
| 10.213055
| 11.60094
| 0
| 4.89991
| 0
| 12.338728
| 19.634269
| 70.766146
| 0
| 11.499024
| 0
| 0
| 11.499024
| 11.60094
| 34.747234
| 6.420822
| 0
| 22.608261
| 49.053158
| 5.022633
| 0
| 0
| 43.7
| 0
| 10.213055
| 0
| 22.439563
| 0
| 37.181994
| 5.563451
| 6.066367
| 24.275121
| 23.61158
| 11.60094
| 0
| 6.31784
| 2.314574
| 20.251349
| 3.079919
| -0.292684
| 11.849287
| 2.63271
| 6.291449
| 0
| 0.263158
| 23
| 2
| 3
| 0
| 1
| 1
| 2
| 0
| 2
| 3
| 2
| 4
| 3
| 0
| 0
| 0
| 3
| 3.9272
| 93.4076
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C=CCN1CCC2=C(C(=C(C=C2C(C1)C3=CC=CC=C3)O)O)Cl
|
1,224
| 10.56588
| 10.56588
| 0.44375
| -1.081389
| 0.524873
| 173.168
| 162.08
| 173.068808
| 68
| 0
| 0.321097
| -0.480971
| 0.480971
| 0.321097
| 1.25
| 1.916667
| 2.333333
| 16.375911
| 9.91013
| 2.347557
| -2.255657
| 2.160875
| -2.490991
| 5.823819
| -0.151769
| 2.040124
| 2.665364
| 181.583057
| 9.137828
| 6.486945
| 6.486945
| 5.625898
| 3.816622
| 3.816622
| 2.856992
| 2.856992
| 2.041774
| 2.041774
| 1.413933
| 1.413933
| -1.1
| 475.348829
| 8.991743
| 3.532179
| 1.733557
| 69.384446
| 15.529843
| 6.041841
| 0
| 0
| 0
| 11.938611
| 9.589074
| 0
| 0
| 0
| 0
| 19.3864
| 0
| 5.917906
| 19.802129
| 11.938611
| 0
| 5.316789
| 5.917906
| 18.883484
| 6.544756
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 34.738263
| 9.589074
| 5.917906
| 12.841643
| 0
| 0
| 0
| 0
| 86.63
| 23.898357
| 9.589074
| 0
| 0
| 12.965578
| 6.420822
| 0
| 0
| 0
| 5.316789
| 10.213055
| 0
| 0
| 21.109259
| 19.955509
| 0
| -2.895417
| -0.920139
| 1.166713
| 0.584074
| 0
| 0.714286
| 12
| 3
| 5
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 3
| 5
| 2
| 0
| 1
| 1
| 1
| -0.4762
| 39.7863
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CC(C(NC1)C(=O)O)C(=O)O
|
1,225
| 11.255957
| 11.255957
| 0.188611
| 0.188611
| 0.647201
| 176.219
| 164.123
| 176.094963
| 68
| 0
| 0.222467
| -0.337132
| 0.337132
| 0.222467
| 1.538462
| 2.384615
| 2.923077
| 16.153592
| 10.126337
| 2.287482
| -2.181425
| 2.288144
| -2.224559
| 5.781106
| -0.127261
| 2.494105
| 2.23636
| 309.960601
| 9.259149
| 7.60364
| 7.60364
| 6.287694
| 4.454101
| 4.454101
| 3.31372
| 3.31372
| 2.521722
| 2.521722
| 1.723378
| 1.723378
| -1.38
| 1,536.368653
| 8.228799
| 3.16565
| 1.414423
| 77.391286
| 4.89991
| 0
| 0
| 5.90718
| 0
| 0
| 9.778516
| 0
| 0
| 0
| 6.066367
| 18.553556
| 19.665337
| 11.735769
| 4.794537
| 5.90718
| 0
| 9.883888
| 0
| 18.883484
| 7.047672
| 30.089873
| 0
| 0
| 0
| 0
| 0
| 0
| 22.83874
| 4.794537
| 0
| 24.577412
| 24.395945
| 0
| 0
| 0
| 33.2
| 0
| 4.794537
| 0
| 11.949021
| 6.420822
| 12.11475
| 0
| 11.096753
| 25.246773
| 4.983979
| 0
| 0
| 0
| 17.287762
| 0
| 0.996157
| 0.218197
| 6.007072
| 3.315533
| 0
| 1.841944
| 0.4
| 13
| 0
| 3
| 0
| 1
| 1
| 0
| 1
| 1
| 2
| 0
| 3
| 1
| 0
| 1
| 1
| 2
| 1.3749
| 48.982
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CN1C(CCC1=O)C2=CC=CC=N2
|
1,226
| 10.719287
| 10.719287
| 0.14418
| -3.926288
| 0.460177
| 252.207
| 235.071
| 252.087508
| 94
| 0
| 0.325112
| -0.480044
| 0.480044
| 0.325112
| 1.5
| 2.1875
| 2.75
| 31.190889
| 10.182565
| 2.243342
| -2.309308
| 2.342726
| -2.537975
| 7.512475
| -0.140209
| 2.15875
| 2.26991
| 292.153257
| 12.181798
| 8.872556
| 9.766983
| 7.382829
| 5.114368
| 6.911972
| 3.8874
| 5.663982
| 2.48138
| 3.380182
| 1.679712
| 2.233076
| -0.46
| 2,579.705914
| 13.60435
| 5.745269
| 5.046762
| 93.604874
| 20.210139
| 6.041841
| 0
| 0
| 0
| 13.565068
| 14.259495
| 0
| 0
| 0
| 0
| 12.965578
| 19.634269
| 6.16191
| 24.252936
| 13.565068
| 0
| 10.216698
| 0
| 12.462662
| 32.340936
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 7.595762
| 64.145342
| 9.359585
| 0
| 6.420822
| 0
| 0
| 0
| 0
| 110.1
| 19.606908
| 9.359585
| 0
| 6.16191
| 32.599847
| 0
| 0
| 0
| 4.89991
| 5.316789
| 14.893351
| 10.614951
| 0
| 29.973915
| 11.657437
| 0
| -0.889178
| -0.579808
| 0.241353
| 2.213173
| -3.926288
| 0.875
| 16
| 4
| 7
| 0
| 1
| 1
| 0
| 0
| 0
| 4
| 4
| 8
| 5
| 0
| 1
| 1
| 1
| -1.0874
| 57.3946
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CN(CC(N1)C(=O)O)CCCP(=O)(O)O
|
1,227
| 5.779357
| 5.779357
| 0.114507
| 0.114507
| 0.864934
| 321.158
| 305.03
| 321.022577
| 84
| 0
| 0.132226
| -0.496433
| 0.496433
| 0.132226
| 1.266667
| 1.866667
| 2.333333
| 126.912704
| 10.063871
| 2.101108
| -2.132113
| 2.299309
| -2.178982
| 14.111949
| 0.395118
| 2.189055
| 3.10253
| 339.604961
| 11.422285
| 9.210969
| 11.368467
| 7.078917
| 4.740913
| 5.819662
| 3.480009
| 4.6422
| 2.096737
| 2.939752
| 1.430086
| 2.088825
| -0.49
| 1,946.070098
| 12.578918
| 5.554634
| 3.238178
| 104.084933
| 15.207393
| 11.499024
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 53.631615
| 6.041841
| 17.789777
| 9.473726
| 22.590871
| 0
| 0
| 5.733667
| 19.3864
| 14.219595
| 21.266368
| 0
| 11.499024
| 15.207393
| 0
| 11.499024
| 22.590871
| 20.261436
| 6.420822
| 3.570182
| 12.487189
| 12.132734
| 0
| 0
| 0
| 44.48
| 0
| 0
| 0
| 6.041841
| 0
| 27.053479
| 0
| 14.219595
| 19.056471
| 22.590871
| 15.207393
| 11.615466
| 2.223464
| 0
| 0
| 6.867103
| 1.740324
| 4.073905
| 0.788148
| 1.976075
| 3.335515
| 0.454545
| 15
| 2
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 1
| 4
| 4
| 0
| 0
| 0
| 1
| 2.1981
| 69.6164
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(CC1=CC(=C(C=C1OC)I)OC)N
|
1,228
| 10.765077
| 10.765077
| 0.300606
| -1.080026
| 0.517635
| 297.758
| 279.614
| 297.08991
| 110
| 0
| 0.130687
| -0.546898
| 0.546898
| 0.130687
| 1.25
| 1.9
| 2.5
| 35.495691
| 10.017958
| 2.450187
| -2.117607
| 2.318272
| -2.382084
| 6.301061
| -0.312378
| 3.208711
| 1.498094
| 439.691665
| 14.424439
| 11.270106
| 12.026035
| 9.622628
| 6.861303
| 7.239268
| 5.037019
| 5.473454
| 3.422127
| 3.674104
| 2.03838
| 2.164369
| -1.26
| 56,601.664535
| 15.135003
| 6.952512
| 4.388915
| 123.196164
| 19.37479
| 11.350563
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 30.863405
| 37.107112
| 5.022633
| 19.183069
| 19.37479
| 17.570245
| 0
| 0
| 0
| 37.705159
| 13.213764
| 29.288102
| 0
| 5.749512
| 9.84339
| 0
| 5.749512
| 11.60094
| 24.78412
| 9.5314
| 0
| 32.104108
| 24.265468
| 5.022633
| 0
| 0
| 61.89
| 11.570356
| 9.901065
| 0
| 0
| 24.657219
| 31.432798
| 0
| 12.132734
| 12.132734
| 0
| 21.074666
| 10.526838
| 5.782308
| 10.765077
| 11.460905
| -0.972414
| -0.263651
| 7.282323
| 4.322609
| 0.957116
| 0
| 0.533333
| 20
| 0
| 4
| 0
| 1
| 1
| 1
| 0
| 1
| 4
| 0
| 5
| 9
| 0
| 1
| 1
| 2
| 2.1882
| 73.722
| 1
| 0
| 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
| 1
| 0
| 0
| 0
| 0
| 1
| 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
| 4
| 0
|
C1C(O1)(CCCCCCOC2=CC=C(C=C2)Cl)C(=O)[O-]
|
1,229
| 10.876188
| 10.876188
| 0.363106
| -0.861303
| 0.559564
| 298.766
| 279.614
| 298.097187
| 110
| 0
| 0.337913
| -0.4936
| 0.4936
| 0.337913
| 1.25
| 1.9
| 2.5
| 35.495691
| 10.017958
| 2.512825
| -2.071862
| 2.326924
| -2.231492
| 6.301062
| -0.143017
| 3.208711
| 1.498094
| 439.691665
| 14.424439
| 11.309071
| 12.065
| 9.622628
| 6.880786
| 7.25875
| 5.054714
| 5.49115
| 3.43988
| 3.691857
| 2.048875
| 2.174863
| -1.26
| 56,601.664535
| 15.135003
| 6.952512
| 4.388915
| 123.196164
| 14.580253
| 5.749512
| 5.601051
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 24.442583
| 43.527933
| 5.022633
| 13.213764
| 19.37479
| 17.570245
| 0
| 0
| 0
| 37.705159
| 13.213764
| 29.288102
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 11.60094
| 29.890647
| 9.5314
| 0
| 32.104108
| 24.265468
| 5.022633
| 0
| 0
| 59.06
| 11.570356
| 4.794537
| 0
| 0
| 24.657219
| 31.432798
| 0
| 12.132734
| 12.132734
| 0
| 26.181193
| 10.599338
| 5.786752
| 10.876188
| 9.636594
| -0.861303
| -0.005387
| 7.308046
| 4.48892
| 1.031961
| 0
| 0.533333
| 20
| 1
| 4
| 0
| 1
| 1
| 1
| 0
| 1
| 3
| 1
| 5
| 9
| 0
| 1
| 1
| 2
| 3.5229
| 76.3508
| 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
| 1
| 0
| 0
| 0
| 0
| 1
| 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
| 4
| 0
|
C1C(O1)(CCCCCCOC2=CC=C(C=C2)Cl)C(=O)O
|
1,230
| 10.456019
| 10.456019
| 0.37037
| -0.472222
| 0.396109
| 116.12
| 108.056
| 116.058577
| 46
| 0
| 0.262376
| -0.319766
| 0.319766
| 0.262376
| 1.875
| 2.5
| 2.625
| 16.511925
| 10.273156
| 2.26123
| -2.022821
| 2.035288
| -2.312312
| 5.818897
| -0.157478
| 1.984343
| 2.566274
| 102.605938
| 6.146264
| 4.37159
| 4.37159
| 3.715214
| 2.474215
| 2.474215
| 1.856548
| 1.856548
| 1.223501
| 1.223501
| 0.686451
| 0.686451
| -0.61
| 75.405052
| 5.525318
| 1.719679
| 0.676667
| 46.837765
| 5.733667
| 0
| 0
| 0
| 5.90718
| 0
| 10.00179
| 5.063218
| 0
| 0
| 0
| 6.420822
| 0
| 12.586597
| 10.00179
| 5.90718
| 0
| 5.063218
| 5.733667
| 12.462662
| 6.544756
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 28.764248
| 4.794537
| 0
| 6.420822
| 0
| 0
| 0
| 0
| 66.56
| 6.041841
| 4.794537
| 0
| 5.90718
| 18.028796
| 0
| 0
| 0
| 0
| 0
| 10.940921
| 0
| 0
| 10.456019
| 9.229306
| 5.217454
| -0.37037
| -0.472222
| 0.564815
| 0.375
| 0
| 0.75
| 8
| 3
| 4
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 2
| 4
| 0
| 0
| 1
| 1
| 1
| -1.0648
| 26.0919
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CN(C(=O)C1N)O
|
1,231
| 10.419529
| 10.419529
| 0.081019
| -1.28338
| 0.513746
| 158.113
| 152.065
| 158.032757
| 60
| 0
| 0.328037
| -0.479741
| 0.479741
| 0.328037
| 1.818182
| 2.454545
| 2.818182
| 16.469311
| 10.23557
| 2.176286
| -1.973639
| 2.046074
| -2.195689
| 5.735993
| -0.138677
| 2.336103
| 2.930051
| 312.282361
| 8.430721
| 5.404009
| 5.404009
| 5.109061
| 2.778137
| 2.778137
| 1.93099
| 1.93099
| 1.115405
| 1.115405
| 0.572313
| 0.572313
| -1.56
| 343.407079
| 7.545932
| 2.586365
| 1.468316
| 60.58379
| 15.36329
| 0
| 11.802088
| 0
| 5.559267
| 5.969305
| 9.589074
| 0
| 5.156663
| 0
| 0
| 0
| 6.066367
| 0
| 14.42416
| 5.969305
| 0
| 5.156663
| 5.733667
| 6.041841
| 0
| 22.180419
| 0
| 0
| 11.292934
| 0
| 0
| 0
| 16.232496
| 4.794537
| 0
| 11.802088
| 15.383999
| 0
| 0
| 0
| 109.32
| 17.570413
| 9.589074
| 0
| 5.760247
| 0
| 6.066367
| 0
| 0
| 5.156663
| 4.523095
| 10.840195
| 4.444028
| 0
| 20.627584
| 10.274268
| 4.59588
| -1.323843
| -0.284583
| 0
| 0
| 0
| 0.2
| 11
| 4
| 6
| 0
| 0
| 0
| 0
| 1
| 1
| 4
| 3
| 6
| 2
| 0
| 0
| 0
| 1
| -0.9477
| 33.8929
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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(ONC1=O)C(C(=O)O)N
|
1,232
| 10.364885
| 10.364885
| 0.104053
| -0.669622
| 0.369229
| 484.637
| 444.317
| 484.293722
| 192
| 0
| 0.202776
| -0.49287
| 0.49287
| 0.202776
| 0.828571
| 1.428571
| 1.914286
| 16.531184
| 9.693657
| 2.369927
| -2.326767
| 2.448165
| -2.324119
| 5.561637
| 0.289873
| 2.880534
| 2.111013
| 976.322651
| 26.009861
| 22.435304
| 22.435304
| 16.791121
| 11.908355
| 11.908355
| 8.998037
| 8.998037
| 6.706062
| 6.706062
| 4.450263
| 4.450263
| -3.11
| 38,881,372.39327
| 28.129537
| 13.104897
| 6.518532
| 210.047711
| 28.584224
| 0
| 22.998047
| 5.749512
| 0
| 0
| 0
| 0
| 5.261892
| 0
| 19.913841
| 74.165171
| 6.544756
| 47.033199
| 23.684315
| 0
| 5.261892
| 4.89991
| 5.917906
| 38.52493
| 55.686173
| 41.458738
| 0
| 34.81678
| 23.684315
| 0
| 28.747559
| 0
| 60.586082
| 11.835812
| 17.249019
| 37.816021
| 30.331835
| 0
| 0
| 0
| 73.18
| 5.41499
| 5.261892
| 0
| 5.917906
| 17.248535
| 49.414453
| 5.563451
| 35.548988
| 24.265468
| 37.930644
| 23.684315
| 27.304154
| 0
| 2.299958
| 10.364885
| 1.411819
| 3.24223
| 12.479364
| 2.502621
| 5.967386
| 10.177583
| 0.535714
| 35
| 0
| 7
| 0
| 0
| 0
| 2
| 0
| 2
| 7
| 0
| 7
| 14
| 0
| 0
| 0
| 2
| 5.10168
| 138.208
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C(=C2)OC)OC)OC
|
1,233
| 9.798686
| 9.798686
| 0.203036
| 0.203036
| 0.822957
| 257.377
| 234.193
| 257.177964
| 102
| 0
| 0.115392
| -0.507956
| 0.507956
| 0.115392
| 1.526316
| 2.315789
| 3.052632
| 16.254701
| 9.587665
| 2.475063
| -2.54127
| 2.486195
| -2.573644
| 5.436799
| 0.039815
| 2.383237
| 2.056937
| 509.983571
| 13.620956
| 11.894063
| 11.894063
| 9.058697
| 7.233505
| 7.233505
| 6.352675
| 6.352675
| 5.470921
| 5.470921
| 4.087941
| 4.087941
| -1.28
| 23,508.248622
| 12.738622
| 4.378234
| 1.811542
| 115.298568
| 5.106527
| 5.749512
| 0
| 0
| 0
| 0
| 4.89991
| 0
| 0
| 6.578936
| 25.989862
| 53.978933
| 12.586597
| 0
| 5.106527
| 0
| 0
| 4.89991
| 5.917906
| 38.145949
| 13.089513
| 41.98096
| 0
| 5.749512
| 0
| 0
| 5.749512
| 0
| 29.137791
| 11.835812
| 5.917906
| 31.395199
| 30.854057
| 0
| 0
| 0
| 23.47
| 0
| 5.106527
| 0
| 5.41499
| 17.709259
| 25.931156
| 11.126903
| 0
| 18.208754
| 31.392687
| 0
| 0
| 0
| 2.564696
| 9.798686
| 2.986985
| 1.02282
| 6.532118
| 4.274691
| 10.73667
| 0
| 0.529412
| 19
| 1
| 2
| 1
| 1
| 2
| 1
| 0
| 1
| 2
| 1
| 2
| 2
| 0
| 1
| 1
| 3
| 3.1024
| 78.5018
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 1
| 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
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1C2CC3=C(C1(CCN2CC=C)C)C=C(C=C3)O
|
1,234
| 13.581937
| 13.581937
| 0.033743
| -0.877509
| 0.128662
| 609.723
| 570.411
| 609.283886
| 234
| 0
| 0.33625
| -0.46558
| 0.46558
| 0.33625
| 0.888889
| 1.466667
| 2.022222
| 16.62851
| 9.67837
| 2.391791
| -2.426418
| 2.421319
| -2.433962
| 5.994677
| -0.384484
| 3.067568
| 1.249617
| 1,566.447845
| 31.976116
| 25.953918
| 25.953918
| 21.746056
| 15.266725
| 15.266725
| 11.624312
| 11.624312
| 9.014148
| 9.014148
| 6.743893
| 6.743893
| -4.76
| 11,728,158,362.033031
| 31.658165
| 13.904446
| 6.682672
| 263.236487
| 19.690424
| 0
| 0
| 0
| 5.687386
| 11.938611
| 10.114318
| 9.589074
| 0
| 0
| 72.796405
| 62.889807
| 35.48656
| 35.704106
| 23.986111
| 17.625997
| 0
| 10.216698
| 0
| 44.442836
| 33.350949
| 134.274099
| 0
| 0
| 5.316789
| 5.687386
| 0
| 0
| 55.11278
| 24.477791
| 10.114318
| 55.7182
| 107.469427
| 0
| 0
| 0
| 111.01
| 22.779828
| 19.703393
| 0
| 28.855468
| 23.378352
| 32.475912
| 30.369435
| 25.980209
| 0
| 70.880369
| 9.473726
| 10.815598
| 0
| 39.895673
| 14.623246
| 4.420134
| -2.074072
| 27.395679
| 2.631217
| 6.278012
| 1.264513
| 0.333333
| 45
| 1
| 9
| 0
| 2
| 2
| 3
| 0
| 3
| 8
| 1
| 9
| 10
| 0
| 1
| 1
| 5
| 6.018
| 171.3031
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 1
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CC1=C(C(C(=C(N1)C)C(=O)OCCCN2CCC(CC2)(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC
|
1,235
| 9.377929
| 9.377929
| 0.051362
| -0.713426
| 0.633375
| 183.207
| 170.103
| 183.089543
| 72
| 0
| 0.160347
| -0.504255
| 0.504255
| 0.160347
| 1.538462
| 2.230769
| 2.769231
| 16.474095
| 10.097105
| 2.079507
| -2.098303
| 2.278988
| -2.108598
| 5.418979
| 0.18589
| 2.172107
| 2.986669
| 288.188345
| 9.844935
| 7.396534
| 7.396534
| 6.185071
| 3.937384
| 3.937384
| 2.682786
| 2.682786
| 1.811813
| 1.811813
| 1.037567
| 1.037567
| -1.26
| 875.359174
| 9.825179
| 4.112565
| 2.105391
| 76.568133
| 20.683585
| 0
| 11.499024
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6.066367
| 17.696186
| 6.544756
| 13.213764
| 14.949918
| 0
| 0
| 0
| 5.733667
| 6.103966
| 13.654554
| 23.762553
| 0
| 11.499024
| 10.47053
| 0
| 11.499024
| 0
| 23.867609
| 0
| 0
| 11.667418
| 18.199101
| 0
| 0
| 0
| 75.71
| 6.103966
| 10.213055
| 0
| 12.294268
| 11.312963
| 0
| 13.176165
| 12.132734
| 0
| 0
| 10.47053
| 4.878361
| 0
| 0
| 18.629488
| 5.916573
| 0.389325
| 4.634213
| -0.713426
| 0.146755
| 1.452044
| 0.333333
| 13
| 4
| 4
| 0
| 0
| 0
| 1
| 0
| 1
| 4
| 3
| 4
| 3
| 0
| 0
| 0
| 1
| 0.3929
| 48.673
| 0
| 1
| 1
| 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=CC(=C1)C(CN)O)O
|
1,236
| 6.332633
| 6.332633
| 0.424583
| 0.424583
| 0.759643
| 344.911
| 323.743
| 344.111397
| 120
| 0
| 0.040963
| -0.303825
| 0.303825
| 0.040963
| 1
| 1.782609
| 2.608696
| 35.495692
| 9.964594
| 2.289019
| -2.38036
| 2.432349
| -2.459843
| 7.991103
| 0.109593
| 2.720448
| 1.758283
| 710.265843
| 15.81119
| 13.334976
| 14.907402
| 11.20351
| 8.183415
| 9.377876
| 6.451099
| 7.971312
| 4.91526
| 6.36024
| 3.540816
| 4.836257
| -1
| 296,082.670339
| 15.5232
| 6.481481
| 3.157434
| 146.977473
| 4.89991
| 0
| 0
| 0
| 0
| 0
| 4.89991
| 0
| 0
| 0
| 41.561926
| 48.860865
| 47.034467
| 0
| 0
| 23.362825
| 0
| 9.799819
| 0
| 22.253629
| 33.226698
| 58.614106
| 0
| 0
| 0
| 0
| 0
| 23.362825
| 43.026517
| 6.420822
| 0
| 17.168744
| 52.255536
| 5.022633
| 0
| 0
| 6.48
| 0
| 0
| 0
| 0
| 6.041841
| 37.622481
| 20.91787
| 0
| 17.828252
| 53.245694
| 11.60094
| 0
| 8.21724
| 7.780605
| 0.842068
| 2.844448
| 0
| 15.618304
| 1.069672
| 4.530044
| 2.20873
| 0.368421
| 23
| 0
| 2
| 0
| 2
| 2
| 2
| 0
| 2
| 3
| 0
| 4
| 1
| 0
| 1
| 1
| 4
| 4.3358
| 97.532
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl
|
1,237
| 11.784171
| 11.784171
| 0.006306
| -0.580181
| 0.412271
| 480.447
| 446.175
| 479.178354
| 166
| 0
| 0.230572
| -0.490135
| 0.490135
| 0.230572
| 1.366667
| 2.1
| 2.8
| 79.91873
| 9.703118
| 2.379813
| -2.441977
| 2.371369
| -2.543963
| 9.09157
| -0.120384
| 3.199313
| 1.441536
| 843.085837
| 21.77781
| 18.132874
| 19.718871
| 14.222094
| 10.712966
| 11.834435
| 9.279213
| 9.839947
| 6.443373
| 6.952659
| 4.439753
| 4.579937
| -1.57
| 5,013,118.777068
| 23.10067
| 9.706608
| 5.769168
| 186.827102
| 25.460946
| 18.46036
| 0
| 5.90718
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 21.996311
| 70.571505
| 34.722375
| 5.33009
| 14.637928
| 32.740049
| 0
| 15.617556
| 5.917906
| 63.636315
| 18.481728
| 30.462312
| 0
| 5.749512
| 15.37044
| 0
| 5.749512
| 15.929944
| 51.661231
| 4.794537
| 5.917906
| 46.454498
| 30.462312
| 0
| 10.902925
| 0
| 86.38
| 6.103966
| 9.901065
| 0
| 23.591912
| 17.792752
| 42.335723
| 0
| 0
| 30.462312
| 52.318711
| 4.736863
| 5.867512
| 3.223314
| 14.952214
| 18.488712
| 0.811592
| 1.266354
| 7.85684
| 5.424428
| 7.192366
| 0
| 0.608696
| 30
| 4
| 6
| 1
| 0
| 1
| 1
| 1
| 2
| 4
| 4
| 7
| 9
| 1
| 0
| 1
| 3
| 3.7358
| 124.1819
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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(CC1)C(C)(C)NC(=O)CBr)NCC(COC2=CC=CC3=C2C=CN3)O
|
1,238
| 10.023014
| 10.023014
| 0.47896
| 0.47896
| 0.864038
| 309.453
| 282.237
| 309.209264
| 122
| 0
| 0.11854
| -0.507665
| 0.507665
| 0.11854
| 1.043478
| 1.869565
| 2.652174
| 16.255405
| 9.863818
| 2.245476
| -2.350645
| 2.303206
| -2.40635
| 5.409506
| 0.180904
| 2.592792
| 1.667873
| 622.993626
| 16.070703
| 14.040327
| 14.040327
| 11.275188
| 8.853225
| 8.853225
| 6.583006
| 6.583006
| 4.989146
| 4.989146
| 3.76105
| 3.76105
| -1.8
| 243,618.741035
| 16.07173
| 7.649704
| 3.941847
| 139.321213
| 5.106527
| 5.749512
| 0
| 0
| 0
| 0
| 4.89991
| 0
| 0
| 0
| 49.388307
| 61.405586
| 12.586597
| 0
| 5.106527
| 0
| 0
| 4.89991
| 0
| 45.069686
| 13.089513
| 65.221291
| 0
| 5.749512
| 0
| 0
| 5.749512
| 0
| 29.137791
| 19.262465
| 0
| 36.455735
| 48.530937
| 0
| 0
| 0
| 23.47
| 0
| 5.106527
| 0
| 0
| 11.791353
| 38.772799
| 23.111176
| 0
| 12.132734
| 48.221849
| 0
| 0
| 0
| 2.652765
| 10.023014
| 3.92387
| 0.47896
| 17.352967
| 5.526323
| 4.5421
| 0
| 0.428571
| 23
| 1
| 2
| 1
| 0
| 1
| 2
| 0
| 2
| 2
| 1
| 2
| 6
| 0
| 0
| 0
| 3
| 4.2042
| 95.9298
| 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
| 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
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCCN(CCC1=CC=CC=C1)C2CCC3=C(C2)C=CC=C3O
|
1,239
| 9.921276
| 9.921276
| 0.039137
| -0.044582
| 0.674467
| 295.382
| 274.214
| 295.157229
| 114
| 0
| 0.157207
| -0.504253
| 0.504253
| 0.157207
| 1.136364
| 1.863636
| 2.590909
| 16.30295
| 9.874384
| 2.249011
| -2.24013
| 2.370383
| -2.284374
| 5.497397
| 0.305774
| 2.695607
| 2.072619
| 666.635443
| 15.526733
| 12.573327
| 12.573327
| 10.685872
| 7.61693
| 7.61693
| 5.801256
| 5.801256
| 4.33919
| 4.33919
| 3.222243
| 3.222243
| -2.26
| 135,880.1557
| 14.667876
| 6.241214
| 2.85338
| 130.695959
| 10.213055
| 0
| 11.499024
| 0
| 0
| 0
| 4.89991
| 0
| 0
| 6.578936
| 36.407855
| 35.24391
| 25.552175
| 0
| 10.213055
| 0
| 0
| 4.89991
| 0
| 12.338728
| 19.634269
| 71.80988
| 0
| 11.499024
| 0
| 0
| 11.499024
| 0
| 34.747234
| 6.420822
| 0
| 22.608261
| 55.119525
| 0
| 0
| 0
| 43.7
| 0
| 10.213055
| 0
| 17.41693
| 0
| 37.181994
| 5.563451
| 12.132734
| 24.275121
| 23.61158
| 0
| 0
| 0
| 2.359883
| 19.734697
| 3.4385
| 0.101606
| 13.760135
| 2.785051
| 6.486796
| 0
| 0.263158
| 22
| 2
| 3
| 0
| 1
| 1
| 2
| 0
| 2
| 3
| 2
| 3
| 3
| 0
| 0
| 0
| 3
| 3.2738
| 88.3976
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C=CCN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)O)O
|
1,240
| 9.761376
| 9.761376
| 0.034758
| -0.040203
| 0.685708
| 255.317
| 238.181
| 255.125929
| 98
| 0
| 0.157207
| -0.504253
| 0.504253
| 0.157207
| 1
| 1.736842
| 2.526316
| 16.302942
| 9.876165
| 2.213361
| -2.184509
| 2.356004
| -2.203266
| 5.496542
| 0.4021
| 2.627859
| 2.108318
| 580.802846
| 13.242276
| 10.63455
| 10.63455
| 9.25402
| 6.558856
| 6.558856
| 4.95713
| 4.95713
| 3.733326
| 3.733326
| 2.739302
| 2.739302
| -2
| 34,288.307411
| 12.055402
| 4.938272
| 2.290723
| 112.080764
| 15.529843
| 0
| 11.499024
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 30.331835
| 41.788667
| 12.462662
| 0
| 10.213055
| 0
| 0
| 5.316789
| 0
| 12.338728
| 13.089513
| 59.154924
| 0
| 11.499024
| 5.316789
| 0
| 11.499024
| 0
| 23.302568
| 6.420822
| 0
| 22.608261
| 42.464569
| 0
| 0
| 0
| 52.49
| 0
| 10.213055
| 0
| 17.41693
| 0
| 30.637237
| 5.563451
| 12.132734
| 18.199101
| 17.449523
| 0
| 0
| 0
| 0
| 22.83331
| 3.43416
| 0.138188
| 13.655568
| 0.867566
| 1.737874
| 0
| 0.25
| 19
| 3
| 3
| 0
| 1
| 1
| 2
| 0
| 2
| 3
| 3
| 3
| 1
| 0
| 0
| 0
| 3
| 2.3754
| 74.6303
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CNCC(C2=CC(=C(C=C21)O)O)C3=CC=CC=C3
|
1,241
| 10.037205
| 10.037205
| 0.317315
| 0.317315
| 0.8592
| 332.241
| 314.097
| 331.057176
| 104
| 0
| 0.129572
| -0.506765
| 0.506765
| 0.129572
| 1.2
| 1.95
| 2.7
| 79.918731
| 9.877202
| 2.235217
| -2.218736
| 2.361831
| -2.237876
| 9.10346
| 0.337656
| 2.608931
| 2.121243
| 611.887111
| 14.11252
| 11.512514
| 13.098511
| 9.647867
| 6.896794
| 7.689793
| 5.477946
| 6.332283
| 4.043127
| 4.678285
| 2.943004
| 3.333793
| -1.32
| 48,734.824394
| 13.653385
| 5.584015
| 2.604623
| 127.728992
| 10.006437
| 5.749512
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 30.331835
| 58.221526
| 19.007419
| 4.47272
| 5.106527
| 15.929944
| 0
| 4.89991
| 0
| 12.338728
| 20.137185
| 63.627643
| 0
| 5.749512
| 0
| 0
| 5.749512
| 15.929944
| 30.143622
| 6.420822
| 0
| 22.608261
| 46.937289
| 0
| 0
| 0
| 23.47
| 0
| 5.106527
| 0
| 0
| 11.667418
| 23.983054
| 16.690354
| 0
| 12.132734
| 58.209361
| 0
| 0.784828
| 3.427503
| 2.363709
| 10.037205
| 3.887362
| 0.645309
| 14.552096
| 1.021872
| 2.033368
| 2.163414
| 0.294118
| 20
| 1
| 2
| 0
| 1
| 1
| 2
| 0
| 2
| 2
| 1
| 3
| 1
| 0
| 0
| 0
| 3
| 3.7745
| 85.2928
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)O)Br
|
1,242
| 12.022735
| 12.022735
| 0.00017
| -0.997778
| 0.582744
| 242.344
| 224.2
| 242.108899
| 90
| 0
| 0.263536
| -0.304304
| 0.304304
| 0.263536
| 1.4375
| 2.0625
| 2.5
| 32.116954
| 9.700507
| 2.501125
| -2.35556
| 2.375846
| -2.539292
| 7.965209
| -0.145379
| 2.175547
| 3.113449
| 340.876264
| 12.344935
| 9.909594
| 10.804022
| 7.484435
| 5.621109
| 6.068323
| 4.209316
| 4.632922
| 3.340224
| 3.552027
| 2.30832
| 2.50069
| -0.84
| 2,793.402002
| 13.225963
| 4.99385
| 2.00414
| 101.306137
| 5.316789
| 5.41499
| 5.167652
| 5.90718
| 5.90718
| 0
| 9.589074
| 0
| 4.992405
| 12.628789
| 27.192033
| 18.759549
| 0
| 0
| 9.589074
| 29.6108
| 0
| 5.316789
| 16.325301
| 40.033676
| 0
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 12.628789
| 16.982011
| 9.589074
| 11.332897
| 40.033676
| 4.992405
| 0
| 0
| 0
| 58.53
| 5.41499
| 9.589074
| 0
| 22.899917
| 6.420822
| 12.841643
| 0
| 0
| 20.771212
| 22.937982
| 0
| 0
| 3.914502
| 27.780771
| 2.645025
| -0.997778
| -0.619599
| 0
| 2.25867
| 5.823965
| 0
| 0.727273
| 16
| 1
| 4
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 2
| 5
| 4
| 0
| 0
| 0
| 1
| 1.7612
| 66.3667
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCCC(C)C1(C(=O)NC(=NC1=O)S)CC
|
1,243
| 10.430967
| 10.430967
| 0.102927
| -1.606944
| 0.658593
| 198.174
| 188.094
| 198.052823
| 76
| 0
| 0.336716
| -0.504255
| 0.504255
| 0.336716
| 1.5
| 2.142857
| 2.642857
| 16.474359
| 10.097236
| 2.167586
| -2.082321
| 2.282959
| -2.097786
| 5.739441
| -0.14648
| 2.170985
| 3.057511
| 347.055592
| 10.715178
| 7.467538
| 7.467538
| 6.557749
| 3.837293
| 3.837293
| 2.67206
| 2.67206
| 1.753432
| 1.753432
| 1.006873
| 1.006873
| -1.75
| 1,237.461607
| 10.331633
| 3.972117
| 1.94218
| 80.183998
| 20.056445
| 0
| 17.60299
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 6.066367
| 17.696186
| 0
| 7.109798
| 24.850982
| 5.969305
| 0
| 0
| 0
| 6.103966
| 7.109798
| 23.762553
| 0
| 11.499024
| 4.736863
| 0
| 11.499024
| 0
| 28.398685
| 4.794537
| 0
| 11.667418
| 18.199101
| 0
| 0
| 0
| 86.99
| 12.073272
| 15.007592
| 0
| 17.062475
| 0
| 0
| 25.308899
| 0
| 0
| 0
| 9.84339
| 4.761486
| 0
| 10.430967
| 26.888204
| 0.159398
| -1.324647
| 3.852269
| -1.606944
| 0
| 1.339267
| 0.222222
| 14
| 3
| 5
| 0
| 0
| 0
| 1
| 0
| 1
| 4
| 3
| 5
| 3
| 0
| 0
| 0
| 1
| 0.5188
| 47.2544
| 1
| 1
| 1
| 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)C(C(=O)O)O)O
|
1,244
| 12.840692
| 12.840692
| 0.086014
| -0.885584
| 0.896426
| 355.434
| 330.234
| 355.178358
| 138
| 0
| 0.173963
| -0.492857
| 0.492857
| 0.173963
| 1.346154
| 2.192308
| 2.961538
| 16.531354
| 9.48687
| 2.727175
| -2.621855
| 2.645253
| -2.762344
| 5.89622
| -0.188429
| 3.37163
| 1.57145
| 818.474259
| 17.681434
| 15.162778
| 15.162778
| 12.581484
| 9.9445
| 9.9445
| 8.899116
| 8.899116
| 7.762951
| 7.762951
| 6.413901
| 6.413901
| -1.59
| 2,395,765.794413
| 15.466091
| 4.815656
| 1.629014
| 152.819059
| 14.580253
| 0
| 23.386235
| 0
| 0
| 0
| 9.694447
| 0
| 0
| 0
| 6.066367
| 56.196589
| 24.57087
| 18.125839
| 19.37479
| 5.783245
| 0
| 4.89991
| 5.917906
| 61.686778
| 20.19931
| 23.259637
| 0
| 11.499024
| 9.473726
| 0
| 11.499024
| 0
| 53.73585
| 16.630349
| 5.917906
| 43.231011
| 12.132734
| 0
| 0
| 0
| 59
| 17.120008
| 9.901065
| 0
| 11.825086
| 24.340667
| 37.412514
| 18.405095
| 7.109798
| 6.066367
| 10.966277
| 9.473726
| 11.787351
| 0
| 15.355512
| 12.082206
| 0.820642
| 2.315552
| 4.164771
| 4.647877
| 2.021407
| 1.638015
| 0.666667
| 26
| 1
| 5
| 3
| 2
| 5
| 1
| 0
| 1
| 5
| 1
| 5
| 3
| 2
| 1
| 3
| 6
| 1.8284
| 94.6848
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=C2C3=C(CC4C5(C3(CCN4CC6CC6)C(O2)C(=O)CC5)O)C=C1
|
1,245
| 12.282923
| 12.282923
| 0.097377
| -0.743969
| 0.796196
| 372.461
| 344.237
| 372.193674
| 146
| 0
| 0.335989
| -0.48936
| 0.48936
| 0.335989
| 1.259259
| 2
| 2.703704
| 16.513296
| 9.829105
| 2.405799
| -2.392444
| 2.520989
| -2.361514
| 5.936803
| 0.015091
| 2.580828
| 2.13736
| 955.55508
| 19.507707
| 16.718035
| 16.718035
| 12.731183
| 9.923806
| 9.923806
| 8.583953
| 8.583953
| 6.020129
| 6.020129
| 4.275221
| 4.275221
| -2.01
| 1,043,044.089525
| 18.357814
| 6.264353
| 2.833065
| 158.833316
| 18.997404
| 23.204041
| 5.58302
| 0
| 0
| 5.625586
| 0
| 4.794537
| 0
| 0
| 20.268296
| 45.597128
| 17.547725
| 17.053642
| 18.997404
| 10.969244
| 0
| 0
| 5.917906
| 78.110956
| 0
| 33.176845
| 0
| 11.499024
| 15.099312
| 0
| 11.499024
| 0
| 16.811545
| 12.841643
| 5.917906
| 70.25465
| 15.278055
| 0
| 10.969244
| 0
| 68.9
| 11.729553
| 9.901065
| 0
| 17.622923
| 16.895983
| 47.945926
| 0
| 6.066367
| 13.847474
| 20.771212
| 13.890877
| 18.285735
| 0
| 12.282923
| 11.853022
| 2.220169
| 1.295264
| 1.561102
| 2.446075
| 10.139044
| 0
| 0.590909
| 27
| 1
| 5
| 0
| 2
| 2
| 1
| 1
| 2
| 5
| 1
| 5
| 2
| 0
| 0
| 0
| 4
| 4.2995
| 103.7208
| 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
| 1
| 0
| 6
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCCC1=CC(=O)OC2=C1C3=C(CCC(O3)(C)C)C4=C2C(C(C(O4)C)C)O
|
1,246
| 12.779123
| 12.779123
| 0.052017
| -0.396832
| 0.558315
| 382.392
| 362.232
| 382.128514
| 144
| 0
| 0.342869
| -0.453585
| 0.453585
| 0.342869
| 0.928571
| 1.678571
| 2.535714
| 16.702065
| 9.844347
| 2.499507
| -2.441624
| 2.527836
| -2.496559
| 5.979447
| -0.927033
| 3.374005
| 1.518199
| 1,030.041256
| 19.043241
| 15.689232
| 15.689232
| 13.526807
| 9.413623
| 9.413623
| 8.190854
| 8.190854
| 6.266464
| 6.266464
| 4.852963
| 4.852963
| -2.93
| 5,825,746.692205
| 16.063481
| 5.320337
| 2.048177
| 161.448705
| 28.167346
| 5.563451
| 35.143855
| 13.585885
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 6.066367
| 23.762553
| 17.547725
| 20.6401
| 32.961883
| 5.969305
| 0
| 0
| 0
| 18.566629
| 34.225985
| 46.519274
| 0
| 22.998047
| 18.947452
| 0
| 22.998047
| 0
| 44.678321
| 11.157685
| 0
| 39.19415
| 24.265468
| 0
| 0
| 0
| 63.22
| 6.103966
| 4.794537
| 0
| 25.597031
| 21.545506
| 35.591505
| 5.563451
| 0
| 12.132734
| 26.228078
| 23.684315
| 28.832867
| 0
| 12.779123
| 0
| 3.712586
| 2.280121
| 7.86528
| 0.537827
| 1.30371
| 4.355153
| 0.380952
| 28
| 0
| 7
| 0
| 4
| 4
| 2
| 0
| 2
| 6
| 0
| 7
| 1
| 0
| 0
| 0
| 6
| 2.7293
| 96.7069
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 5
| 0
| 0
| 0
| 1
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C[N+]1(CCC2=CC3=C(C=C2C1C4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3)C
|
1,247
| 10.189602
| 10.189602
| 0.064002
| -1.049735
| 0.437094
| 306.27
| 292.158
| 306.073953
| 116
| 0
| 0.199777
| -0.507679
| 0.507679
| 0.199777
| 0.863636
| 1.5
| 2.136364
| 16.506205
| 9.934322
| 2.32572
| -2.310775
| 2.440757
| -2.298759
| 5.539802
| 0.019556
| 2.442381
| 2.028211
| 717.906201
| 16.016143
| 11.262738
| 11.262738
| 10.363081
| 6.509271
| 6.509271
| 5.159271
| 5.159271
| 3.607409
| 3.607409
| 2.538128
| 2.538128
| -2.8
| 84,086.307808
| 14.150516
| 4.88486
| 2.209437
| 124.45644
| 35.376027
| 17.248535
| 23.352502
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 12.132734
| 29.680459
| 6.103966
| 35.376027
| 0
| 0
| 0
| 0
| 18.628754
| 0
| 35.392371
| 0
| 34.497071
| 4.736863
| 0
| 34.497071
| 0
| 36.743131
| 6.420822
| 0
| 17.230869
| 24.265468
| 0
| 0
| 0
| 130.61
| 29.456468
| 30.639164
| 0
| 29.232809
| 5.563451
| 18.199101
| 6.066367
| 0
| 0
| 0
| 4.736863
| 5.567915
| 0
| 0
| 57.927123
| 0.599588
| -1.942602
| 4.772506
| -1.92453
| 0
| 0
| 0.2
| 22
| 6
| 7
| 0
| 1
| 1
| 2
| 0
| 2
| 7
| 6
| 7
| 1
| 0
| 0
| 0
| 3
| 1.2517
| 74.2878
| 0
| 1
| 1
| 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
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O
|
1,248
| 9.650843
| 9.650843
| 0.164259
| 0.164259
| 0.718544
| 218.3
| 200.156
| 218.141913
| 86
| 0
| 0.115527
| -0.507953
| 0.507953
| 0.115527
| 1.375
| 2.125
| 2.875
| 16.254731
| 9.812108
| 2.515764
| -2.320229
| 2.509842
| -2.448721
| 5.654167
| 0.267975
| 2.646777
| 2.196993
| 445.558776
| 11.499636
| 10.065255
| 10.065255
| 7.537529
| 5.804529
| 5.804529
| 5.334101
| 5.334101
| 4.313496
| 4.313496
| 3.564022
| 3.564022
| -1.22
| 6,315.210149
| 9.967562
| 2.916396
| 1.015979
| 96.288237
| 10.006437
| 5.749512
| 0
| 0
| 0
| 0
| 4.89991
| 0
| 0
| 0
| 6.923737
| 37.231046
| 24.694805
| 6.165776
| 5.106527
| 5.687386
| 0
| 4.89991
| 0
| 24.925325
| 25.54001
| 23.762553
| 0
| 5.749512
| 4.89991
| 5.687386
| 5.749512
| 0
| 36.812313
| 5.41499
| 0
| 18.90801
| 18.199101
| 0
| 0
| 0
| 26.71
| 0
| 5.106527
| 0
| 5.41499
| 11.915287
| 12.965578
| 11.250838
| 6.066367
| 12.132734
| 30.818901
| 0
| 0
| 0
| 4.734941
| 9.650843
| 2.720926
| 0.378313
| 5.742866
| 1.596204
| 3.43407
| 4.32517
| 0.538462
| 16
| 1
| 3
| 0
| 2
| 2
| 1
| 0
| 1
| 3
| 1
| 3
| 0
| 0
| 1
| 1
| 3
| 1.7613
| 64.8968
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC12CCN(C1N(C3=C2C=C(C=C3)O)C)C
|
1,249
| 10.428653
| 10.428653
| 0.036273
| 0.036273
| 0.517548
| 312.453
| 284.229
| 312.20893
| 124
| 0
| 0.119479
| -0.507951
| 0.507951
| 0.119479
| 1.173913
| 1.913043
| 2.652174
| 16.260823
| 9.67415
| 2.374956
| -2.373298
| 2.531987
| -2.225699
| 5.511707
| 0.348829
| 2.604585
| 2.203334
| 666.419185
| 16.775656
| 14.523819
| 14.523819
| 10.809368
| 8.73976
| 8.73976
| 7.931998
| 7.931998
| 5.954153
| 5.954153
| 4.489841
| 4.489841
| -1.7
| 136,699.036113
| 16.168132
| 5.738487
| 2.797077
| 139.103134
| 10.213055
| 11.499024
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 44.069461
| 61.636106
| 11.481358
| 0
| 10.213055
| 0
| 0
| 0
| 11.332897
| 58.793226
| 0
| 47.060802
| 0
| 11.499024
| 0
| 0
| 11.499024
| 0
| 10.213055
| 0
| 11.332897
| 64.356677
| 41.49735
| 0
| 0
| 0
| 40.46
| 0
| 10.213055
| 0
| 22.83192
| 5.917906
| 24.825916
| 23.987852
| 23.772206
| 0
| 27.350147
| 0
| 0
| 0
| 0
| 20.361162
| 5.211896
| 0.926225
| 4.860098
| 5.731193
| 11.326094
| 0
| 0.52381
| 23
| 2
| 2
| 2
| 0
| 2
| 1
| 0
| 1
| 2
| 2
| 2
| 1
| 0
| 0
| 0
| 3
| 5.6742
| 94.7086
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1CCC2=C(CCCC2(C)C)C(C1=C)C3=C(C=CC(=C3)O)O
|
1,250
| 12.021026
| 12.021026
| 0.068385
| -1.447913
| 0.731601
| 326.436
| 300.228
| 326.188195
| 128
| 0
| 0.213634
| -0.358543
| 0.358543
| 0.213634
| 1.291667
| 2.083333
| 2.875
| 16.623787
| 9.680546
| 2.444977
| -2.409035
| 2.523117
| -2.410211
| 6.019719
| -0.139015
| 2.66159
| 1.964664
| 732.182817
| 17.11252
| 14.815752
| 14.815752
| 11.317116
| 9.097051
| 9.097051
| 8.313336
| 8.313336
| 6.317951
| 6.317951
| 4.851321
| 4.851321
| -1.45
| 287,052.464002
| 16.042029
| 5.271435
| 2.29114
| 143.325658
| 9.84339
| 0
| 5.783245
| 5.787111
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 26.344316
| 78.384379
| 5.573105
| 6.606882
| 14.637928
| 5.783245
| 0
| 0
| 11.332897
| 58.662431
| 6.606882
| 46.093583
| 0
| 0
| 0
| 0
| 0
| 0
| 23.283765
| 9.5314
| 11.332897
| 52.87532
| 46.093583
| 0
| 0
| 0
| 46.53
| 5.787111
| 9.901065
| 0
| 11.198235
| 18.097893
| 31.256391
| 35.292175
| 6.07602
| 0
| 20.771212
| 4.736863
| 5.812637
| 0
| 12.021026
| 10.959903
| 6.154551
| -1.106244
| 0
| 10.127638
| 7.363822
| 0
| 0.571429
| 24
| 1
| 3
| 3
| 1
| 4
| 0
| 0
| 0
| 3
| 1
| 3
| 0
| 0
| 0
| 0
| 4
| 4.0037
| 93.2138
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 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
|
CC1CCC2=C(CCCC2(C)C)C3=C1COC4(C3=CC(=O)C=C4)O
|
1,251
| 11.454454
| 11.454454
| 0.041618
| -0.434491
| 0.683535
| 242.322
| 224.178
| 242.141913
| 94
| 0
| 0.24763
| -0.325837
| 0.325837
| 0.24763
| 1.5
| 2.277778
| 3
| 16.137702
| 9.634252
| 2.431335
| -2.447623
| 2.469081
| -2.478163
| 5.48302
| 0.409096
| 2.264849
| 2.281618
| 623.625927
| 12.913849
| 10.786563
| 10.786563
| 8.541861
| 6.3991
| 6.3991
| 5.430595
| 5.430595
| 4.174225
| 4.174225
| 3.572305
| 3.572305
| -1.61
| 12,923.229156
| 11.478701
| 3.689445
| 1.435804
| 106.411017
| 10.717646
| 0
| 0
| 5.559267
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 17.725145
| 43.892041
| 17.678201
| 5.538925
| 0
| 0
| 0
| 4.983979
| 11.651574
| 32.228043
| 0
| 57.042167
| 0
| 0
| 11.292934
| 0
| 0
| 0
| 4.983979
| 11.959747
| 5.917906
| 31.525676
| 40.225521
| 0
| 0
| 0
| 58.88
| 5.538925
| 4.794537
| 0
| 5.559267
| 5.917906
| 24.099023
| 11.146209
| 6.066367
| 6.066367
| 30.983493
| 5.733667
| 0
| 0
| 14.40345
| 0
| 10.908731
| 0.332685
| 3.473403
| 6.111059
| 4.187339
| 0
| 0.4
| 18
| 3
| 3
| 2
| 0
| 2
| 0
| 1
| 1
| 2
| 2
| 3
| 0
| 0
| 0
| 0
| 3
| 1.9975
| 72.2531
| 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
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC=C1C2CC3=C(C1(CC(=C2)C)N)C=CC(=O)N3
|
1,252
| 9.709769
| 9.709769
| 0.028935
| -0.028935
| 0.617949
| 156.269
| 136.109
| 156.151415
| 66
| 0
| 0.057293
| -0.392821
| 0.392821
| 0.057293
| 1.272727
| 1.909091
| 2.363636
| 16.267157
| 9.754711
| 2.280715
| -2.333995
| 2.325028
| -2.311411
| 4.790135
| 0.02656
| 1.853731
| 2.437159
| 120.041185
| 8.430721
| 7.877935
| 7.877935
| 5.109061
| 4.78991
| 4.78991
| 4.393443
| 4.393443
| 2.98719
| 2.98719
| 2.151882
| 2.151882
| -0.04
| 252.107381
| 9.051241
| 3.572829
| 2.193986
| 69.812133
| 5.106527
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 27.192033
| 30.595361
| 0
| 6.103966
| 5.106527
| 0
| 0
| 0
| 17.753718
| 46.137643
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 11.210494
| 0
| 17.753718
| 40.033676
| 0
| 0
| 0
| 0
| 20.23
| 0
| 5.106527
| 0
| 6.103966
| 11.835812
| 12.338728
| 12.841643
| 0
| 0
| 20.771212
| 0
| 0
| 0
| 0
| 9.709769
| 0
| 1.94787
| 0
| 3.515463
| 6.660231
| 0
| 1
| 11
| 1
| 1
| 1
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 1
| 1
| 1
| 0
| 1
| 1
| 2.4395
| 47.3498
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1CCC(C(C1)O)C(C)C
|
1,253
| 10.481509
| 10.481509
| 0.081806
| -0.538837
| 0.760347
| 285.343
| 266.191
| 285.136493
| 110
| 0
| 0.165481
| -0.492857
| 0.492857
| 0.165481
| 1.380952
| 2.285714
| 3.142857
| 16.534898
| 9.535267
| 2.627741
| -2.533258
| 2.608151
| -2.641524
| 5.616522
| -0.017733
| 2.828576
| 1.835247
| 655.68046
| 14.18987
| 12.003833
| 12.003833
| 10.253185
| 7.722682
| 7.722682
| 6.625907
| 6.625907
| 5.884904
| 5.884904
| 5.128273
| 5.128273
| -1.52
| 150,327.478001
| 12.066927
| 3.81342
| 1.245497
| 123.304025
| 19.897042
| 12.207933
| 11.499024
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 18.218407
| 31.016218
| 22.938189
| 7.109798
| 14.580253
| 0
| 0
| 5.316789
| 5.917906
| 36.506407
| 13.654554
| 35.411677
| 0
| 11.499024
| 14.790515
| 0
| 11.499024
| 0
| 37.010855
| 11.835812
| 5.917906
| 17.547725
| 24.284774
| 0
| 0
| 0
| 50.72
| 6.103966
| 5.106527
| 0
| 11.518957
| 11.959747
| 30.885423
| 11.126903
| 7.109798
| 12.142387
| 17.459176
| 9.473726
| 11.763224
| 0
| 0
| 14.134279
| 2.573056
| 2.063948
| 4.615568
| 5.434129
| 0.983806
| 1.68199
| 0.529412
| 21
| 2
| 4
| 2
| 2
| 4
| 1
| 0
| 1
| 4
| 2
| 4
| 1
| 0
| 1
| 1
| 5
| 1.1589
| 77.8365
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=C2C3=C(CC4C5C3(CCN4)C(O2)C(C=C5)O)C=C1
|
1,254
| 10.540163
| 10.540163
| 0.493611
| -0.768365
| 0.639289
| 166.22
| 152.108
| 166.09938
| 66
| 0
| 0.330729
| -0.477882
| 0.477882
| 0.330729
| 1.75
| 2.416667
| 2.75
| 16.365797
| 9.855221
| 2.174251
| -2.194214
| 2.27394
| -2.10756
| 5.861608
| -0.132466
| 2.042911
| 2.58716
| 238.223134
| 9.137828
| 7.33859
| 7.33859
| 5.609061
| 4.186933
| 4.186933
| 3.352169
| 3.352169
| 2.38253
| 2.38253
| 1.475991
| 1.475991
| -1.05
| 473.955341
| 9.041324
| 3.566045
| 1.968874
| 72.594449
| 5.106527
| 0
| 0
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 18.22806
| 32.104108
| 5.573105
| 0
| 9.901065
| 5.969305
| 0
| 0
| 5.917906
| 26.186202
| 0
| 23.801165
| 0
| 0
| 0
| 0
| 0
| 0
| 11.075833
| 4.794537
| 5.917906
| 26.186202
| 23.801165
| 0
| 0
| 0
| 37.3
| 5.969305
| 4.794537
| 0
| 0
| 17.911832
| 18.414748
| 0
| 0
| 12.999757
| 6.578936
| 5.106527
| 0
| 0
| 10.540163
| 8.672394
| 1.725175
| -0.274754
| 0
| 4.29412
| 5.876236
| 0
| 0.5
| 12
| 1
| 2
| 1
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 2
| 2
| 0
| 0
| 0
| 1
| 2.3736
| 47.8738
| 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
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=C)C1CCC(=CC1)C(=O)O
|
1,255
| 4.189194
| 4.189194
| 0.790556
| 0.790556
| 0.824727
| 219.332
| 198.164
| 219.173548
| 88
| 0
| 0.052223
| -0.299778
| 0.299778
| 0.052223
| 1.5
| 2.4375
| 3.3125
| 15.175019
| 9.774542
| 2.350462
| -2.433249
| 2.335232
| -2.487707
| 5.226343
| 0.085
| 2.740092
| 1.811733
| 355.814609
| 10.957819
| 10.076225
| 10.076225
| 7.881341
| 6.633427
| 6.633427
| 5.287667
| 5.287667
| 4.24711
| 4.24711
| 3.489603
| 3.489603
| -0.83
| 9,845.148794
| 10.332007
| 4.207151
| 1.670617
| 97.226258
| 0
| 0
| 0
| 0
| 0
| 0
| 9.998592
| 0
| 5.098682
| 0
| 6.923737
| 56.674978
| 11.735769
| 6.196844
| 0
| 0
| 0
| 15.097273
| 5.917906
| 45.069686
| 13.089513
| 17.454223
| 0
| 0
| 0
| 0
| 0
| 0
| 34.228627
| 12.841643
| 5.917906
| 37.443582
| 6.196844
| 0
| 0
| 0
| 31.92
| 0
| 0
| 0
| 0
| 0
| 11.959747
| 56.451
| 0
| 6.196844
| 22.021011
| 0
| 0
| 0
| 2.712407
| 7.358151
| 2.864677
| 0.86875
| 0.790556
| 8.538136
| 4.867323
| 0
| 0.769231
| 16
| 1
| 3
| 1
| 1
| 2
| 0
| 1
| 1
| 2
| 1
| 3
| 2
| 0
| 1
| 1
| 3
| 1.9989
| 64.3717
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCCN1CCCC2C1CC3=C(C2)NN=C3
|
1,256
| 12.608034
| 12.608034
| 0.036078
| -0.671584
| 0.386322
| 319.357
| 298.189
| 319.141973
| 124
| 0
| 0.315556
| -0.632452
| 0.632452
| 0.315556
| 1.347826
| 1.956522
| 2.521739
| 16.642813
| 9.969223
| 2.690839
| -2.510025
| 2.516778
| -2.583824
| 5.780762
| -0.910567
| 3.271265
| 1.439574
| 584.261107
| 16.18987
| 12.999594
| 12.999594
| 11.019205
| 8.107044
| 8.107044
| 6.935014
| 6.935014
| 5.597579
| 5.597579
| 4.250544
| 4.250544
| -1.47
| 340,146.099616
| 15.080885
| 5.274672
| 2.370657
| 134.329197
| 24.433845
| 36.313487
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 30.331835
| 5.563451
| 12.841643
| 13.654554
| 24.021129
| 5.969305
| 0
| 0
| 0
| 49.15513
| 13.654554
| 41.10254
| 0
| 0
| 0
| 0
| 0
| 0
| 59.772306
| 14.268263
| 5.207253
| 24.323001
| 30.331835
| 0
| 0
| 0
| 82.12
| 11.887211
| 15.108318
| 0
| 41.648802
| 12.841643
| 5.563451
| 0
| 19.180406
| 18.199101
| 0
| 9.473726
| 10.916711
| 0
| 12.434085
| 22.161992
| 0.744821
| -1.088534
| 8.861391
| 0.890656
| -0.285597
| 1.697808
| 0.588235
| 23
| 1
| 6
| 0
| 3
| 3
| 1
| 0
| 1
| 5
| 1
| 6
| 4
| 0
| 3
| 3
| 4
| 0.9307
| 81.1712
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 5
| 0
| 0
| 1
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)[O-]
|
1,257
| 13.704536
| 13.704536
| 0.077568
| -3.969893
| 0.315035
| 616.825
| 568.441
| 616.329456
| 238
| 0
| 0.242662
| -0.493601
| 0.493601
| 0.242662
| 0.976744
| 1.651163
| 2.27907
| 32.233428
| 9.978393
| 2.328942
| -2.316177
| 2.213088
| -2.56412
| 7.887376
| -0.130696
| 2.952975
| 1.926761
| 1,281.941143
| 31.570339
| 25.790782
| 26.607278
| 20.361118
| 15.217088
| 16.657151
| 12.093438
| 14.031373
| 7.618036
| 9.497402
| 4.902978
| 6.375894
| -3.15
| 1,506,984,484.788334
| 34.341515
| 16.070517
| 10.509603
| 255.972556
| 26.210635
| 11.791353
| 0
| 21.837651
| 0
| 0
| 9.589074
| 8.417797
| 4.305216
| 0
| 39.827683
| 85.901574
| 25.197721
| 23.648173
| 27.850262
| 27.525037
| 0
| 14.938793
| 11.835812
| 89.30301
| 25.430062
| 54.094388
| 0
| 5.749512
| 21.104108
| 5.687386
| 5.749512
| 0
| 67.527943
| 26.033187
| 11.835812
| 65.362508
| 53.42642
| 0
| 0
| 0
| 151.06
| 34.118119
| 23.113399
| 0
| 42.14881
| 37.306245
| 18.405095
| 28.570684
| 0
| 51.960417
| 10.633577
| 10.47053
| 34.519183
| 0
| 26.32541
| 17.39283
| 7.062758
| 0.09698
| 11.77522
| 2.184521
| 8.196324
| -3.969893
| 0.5625
| 43
| 5
| 10
| 0
| 2
| 2
| 2
| 0
| 2
| 7
| 4
| 11
| 9
| 0
| 0
| 0
| 4
| 3.4876
| 167.8834
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 14
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)CCN(CC(C1CC2=CC=C(C=C2)OCCCCCC(=O)NC(C(=O)N1)C(C)C)O)S(=O)(=O)C3=CC=C(C=C3)N
|
1,258
| 12.994319
| 12.994319
| 0.063808
| -4.102402
| 0.282583
| 435.524
| 410.324
| 435.113392
| 158
| 0
| 0.261342
| -0.493601
| 0.493601
| 0.261342
| 1.25
| 1.892857
| 2.428571
| 32.234706
| 10.160565
| 2.442258
| -2.219939
| 2.277012
| -2.446592
| 7.890286
| -0.132026
| 3.042403
| 2.238602
| 885.317888
| 20.949383
| 15.660049
| 17.293042
| 13.079865
| 8.741263
| 12.072738
| 6.562637
| 10.233225
| 4.246264
| 6.896645
| 2.949742
| 5.369833
| -1.73
| 1,145,294.20074
| 22.557984
| 9.178708
| 5.640375
| 164.479443
| 4.736863
| 11.791353
| 0
| 20.046582
| 5.90718
| 0
| 10.00179
| 27.037785
| 4.305216
| 0
| 13.344559
| 37.107112
| 12.586597
| 17.758135
| 31.574247
| 25.953762
| 0
| 14.507407
| 0
| 43.165367
| 19.407408
| 24.265468
| 0
| 5.749512
| 14.939054
| 0
| 5.749512
| 0
| 63.746332
| 24.841119
| 0
| 26.186202
| 29.160952
| 0
| 0
| 0
| 142.11
| 38.037444
| 21.630131
| 0
| 17.861062
| 12.356394
| 23.402628
| 29.745565
| 0
| 6.923737
| 4.722095
| 9.944116
| 57.605171
| 0
| 11.886206
| 8.931022
| 1.43936
| -0.406493
| 3.736294
| 2.692829
| 2.313968
| -7.698357
| 0.5625
| 28
| 3
| 10
| 0
| 1
| 1
| 1
| 0
| 1
| 7
| 3
| 12
| 9
| 0
| 1
| 1
| 2
| 0.0517
| 100.8385
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 0
|
CCCCOC1=CC=C(C=C1)S(=O)(=O)N2CC(CC2C(=O)NO)NS(=O)(=O)C
|
1,259
| 12.065245
| 12.065245
| 0.105826
| -1.75166
| 0.559269
| 327.145
| 309.001
| 327.127803
| 124
| 0
| 0.475304
| -0.477639
| 0.477639
| 0.475304
| 1
| 1.666667
| 2.291667
| 16.379347
| 9.754051
| 2.254061
| -2.17914
| 2.09154
| -2.479327
| 6.433004
| -0.120378
| 2.54939
| 2.025923
| 705.136907
| 17.526733
| 12.923204
| 12.923204
| 11.452397
| 7.471221
| 7.471221
| 5.459649
| 5.459649
| 3.543327
| 3.543327
| 2.355311
| 2.355311
| -2.635065
| 210,059.510261
| 17.714641
| 8.282671
| 5.222147
| 139.46142
| 20.471361
| 0
| 0
| 5.90718
| 0
| 13.087698
| 4.794537
| 4.794537
| 0
| 0
| 42.464569
| 29.680459
| 0
| 17.925466
| 24.743647
| 18.994877
| 0
| 5.316789
| 0
| 18.782836
| 0
| 71.287658
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 40.090642
| 17.63618
| 0
| 21.484892
| 54.597304
| 0
| 0
| 0
| 106.86
| 19.02889
| 19.63712
| 0
| 24.312274
| 5.563451
| 5.563451
| 12.132734
| 24.265468
| 18.199101
| 5.316789
| 5.106527
| 0
| 0
| 23.050521
| 30.552206
| 1.510516
| -2.328698
| 15.23245
| 0.234665
| 0
| -1.75166
| 0.176471
| 24
| 4
| 6
| 0
| 0
| 0
| 2
| 0
| 2
| 4
| 4
| 7
| 7
| 0
| 0
| 0
| 2
| 0.6668
| 89.3736
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
B(C(CC1=CC(=CC=C1)C(=O)O)NC(=O)CC2=CC=CC=C2)(O)O
|
1,260
| 11.628715
| 11.628715
| 0.223062
| -4.684591
| 0.310867
| 346.236
| 331.116
| 346.067835
| 126
| 0
| 0.469134
| -0.388624
| 0.469134
| 0.388624
| 1.217391
| 1.956522
| 2.652174
| 31.204462
| 10.026944
| 2.430989
| -2.152909
| 2.374299
| -2.362915
| 7.458306
| 0.019228
| 3.007281
| 1.865614
| 814.053061
| 16.775656
| 11.579235
| 12.473662
| 10.776676
| 6.64645
| 8.176747
| 5.220065
| 6.459417
| 3.769888
| 4.255309
| 2.6889
| 3.043694
| -1.59
| 165,343.290184
| 16.274208
| 5.80033
| 3.077589
| 128.131879
| 35.284624
| 11.620667
| 0
| 0
| 5.559267
| 7.822697
| 9.318284
| 4.565048
| 4.983979
| 0
| 0
| 0
| 11.760295
| 36.638551
| 29.088673
| 18.856099
| 0
| 20.268724
| 0
| 24.291614
| 6.606882
| 28.441419
| 0
| 0
| 10.876055
| 0
| 0
| 7.822697
| 59.808469
| 9.088795
| 0
| 11.605292
| 17.318701
| 0
| 11.033401
| 0
| 180.79
| 44.28046
| 19.57264
| 0
| 5.516701
| 11.080152
| 0
| 12.524164
| 0
| 0
| 24.792471
| 9.786823
| 15.109002
| 0
| 38.172335
| 23.0308
| 0.662372
| 0
| -1.649717
| 0.152026
| -0.486671
| -4.684591
| 0.454545
| 23
| 7
| 11
| 0
| 1
| 1
| 0
| 2
| 2
| 7
| 7
| 12
| 4
| 0
| 1
| 1
| 3
| -1.9048
| 76.3888
| 0
| 2
| 2
| 0
| 0
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 3
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=C(C2=C(N1)C(=O)N=CN2)C3C(C(C(N3)COP(=O)(O)O)O)O
|
1,261
| 12.621078
| 12.621078
| 0.25513
| -1.240605
| 0.399096
| 429.527
| 410.375
| 429.092931
| 150
| 0
| 0.355612
| -0.47647
| 0.47647
| 0.355612
| 1.206897
| 2
| 2.655172
| 32.133639
| 10.001118
| 2.216687
| -2.105486
| 2.19963
| -2.207729
| 7.797999
| -0.129546
| 3.395315
| 1.719003
| 986.465374
| 20.639617
| 15.37982
| 17.090743
| 14.062882
| 8.869816
| 10.318768
| 6.280936
| 7.814412
| 4.222833
| 5.740322
| 2.690764
| 4.010606
| -2.85
| 5,043,265.638949
| 20.873288
| 10.078205
| 5.81363
| 176.256595
| 5.106527
| 6.32732
| 5.711685
| 5.90718
| 0
| 5.969305
| 4.794537
| 14.468745
| 12.628789
| 16.435468
| 30.331835
| 40.964599
| 16.547907
| 11.421904
| 14.695602
| 41.553745
| 0
| 20.207255
| 10.910311
| 19.3864
| 5.752854
| 64.109635
| 0
| 0
| 0
| 0
| 0
| 23.965575
| 48.654806
| 22.554652
| 5.917906
| 21.738568
| 53.784294
| 0
| 0
| 0
| 110.33
| 17.794391
| 14.695602
| 0
| 5.711685
| 30.0164
| 10.440599
| 22.345909
| 12.132734
| 30.331835
| 33.146646
| 0
| 1.52665
| 5.499658
| 29.535179
| 20.47932
| 0.856
| -1.857136
| 13.213748
| 2.723908
| 0.41156
| 0
| 0.263158
| 29
| 1
| 8
| 0
| 0
| 0
| 1
| 2
| 3
| 8
| 2
| 10
| 9
| 0
| 0
| 0
| 3
| 2.362
| 112.5238
| 1
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 1
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
|
C1=CC=C(C=C1)CCC(CS)C(=O)N=C(C2=CC=C(S2)CN3C=NN=N3)C(=O)O
|
1,262
| 12.753283
| 12.753283
| 0.008392
| -0.579883
| 0.202789
| 486.517
| 458.293
| 486.232025
| 186
| 0
| 0.292426
| -0.343714
| 0.343714
| 0.292426
| 0.8
| 1.228571
| 1.685714
| 16.157075
| 10.471709
| 2.20533
| -2.075379
| 2.133607
| -3.060777
| 6.039401
| -0.856369
| 3.439582
| 1.661064
| 1,254.048879
| 25.697942
| 20.039889
| 20.039889
| 16.582626
| 10.588581
| 10.588581
| 8.06541
| 8.06541
| 4.838966
| 4.838966
| 3.131926
| 3.131926
| -4.53
| 47,843,044.114514
| 25.099678
| 10.600262
| 6.081595
| 200.081665
| 39.868363
| 0
| 17.453588
| 23.883309
| 17.721539
| 0
| 19.178149
| 14.951936
| 0
| 0
| 0
| 0
| 39.733547
| 27.184857
| 24.078058
| 41.585223
| 0
| 33.970023
| 21.143016
| 0
| 43.135223
| 36.063744
| 0
| 0
| 26.167064
| 17.453588
| 0
| 0
| 79.969726
| 25.937553
| 0
| 31.856825
| 18.590531
| 0
| 0
| 0
| 174.3
| 11.814359
| 19.178149
| 0
| 40.833982
| 12.954852
| 6.544756
| 37.191739
| 21.143016
| 14.095344
| 36.21909
| 0
| 4.384144
| 0
| 61.778533
| 10.323279
| 0
| -0.783786
| 0
| 4.910691
| 1.249408
| 8.804397
| 0.35
| 35
| 5
| 15
| 0
| 0
| 0
| 0
| 3
| 3
| 10
| 5
| 15
| 10
| 0
| 0
| 0
| 3
| -2.1657
| 125.228
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 4
| 4
| 0
| 0
| 0
| 6
| 5
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1C=C(N=C1C(=O)NC2=CN(C(=N2)C(=O)NC3=CN(C(=N3)C(=O)NCC[NH+](C)C)C)C)NC=O
|
1,263
| 12.750528
| 12.750528
| 0.005637
| -0.583217
| 0.271537
| 485.509
| 458.293
| 485.224748
| 186
| 0
| 0.292426
| -0.348085
| 0.348085
| 0.292426
| 0.8
| 1.228571
| 1.685714
| 16.157075
| 10.471709
| 2.204643
| -2.094494
| 2.133965
| -2.322844
| 6.039416
| -0.10499
| 3.439582
| 1.661064
| 1,254.048879
| 25.697942
| 19.987103
| 19.987103
| 16.582626
| 10.445682
| 10.445682
| 7.911579
| 7.911579
| 4.772983
| 4.772983
| 3.098935
| 3.098935
| -4.53
| 47,843,044.114514
| 25.099678
| 10.600262
| 6.081595
| 200.081665
| 39.868363
| 0
| 17.453588
| 23.883309
| 17.721539
| 0
| 19.178149
| 14.951936
| 0
| 0
| 0
| 14.095344
| 52.823059
| 0
| 19.178149
| 41.585223
| 0
| 38.869933
| 21.143016
| 0
| 43.135223
| 36.063744
| 0
| 0
| 21.267154
| 17.453588
| 0
| 0
| 84.869636
| 25.937553
| 0
| 31.856825
| 18.590531
| 0
| 0
| 0
| 173.1
| 11.814359
| 19.178149
| 0
| 40.833982
| 19.499608
| 0
| 32.29183
| 21.143016
| 18.995254
| 36.21909
| 0
| 4.373873
| 0
| 62.493674
| 10.295707
| 0
| -0.82346
| 0
| 4.901649
| 1.129037
| 8.62952
| 0.35
| 35
| 4
| 15
| 0
| 0
| 0
| 0
| 3
| 3
| 11
| 4
| 15
| 10
| 0
| 0
| 0
| 3
| -0.7486
| 126.1043
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 4
| 4
| 0
| 0
| 0
| 7
| 4
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1C=C(N=C1C(=O)NC2=CN(C(=N2)C(=O)NC3=CN(C(=N3)C(=O)NCCN(C)C)C)C)NC=O
|
1,264
| 13.274868
| 13.274868
| 0.073118
| -0.238464
| 0.452131
| 435.487
| 414.319
| 435.169525
| 162
| 0
| 0.243714
| -0.45595
| 0.45595
| 0.243714
| 1.151515
| 2.090909
| 3
| 16.481113
| 10.07246
| 2.327888
| -2.203374
| 2.348122
| -2.379554
| 6.067442
| -0.118377
| 3.425109
| 1.511679
| 1,434.394089
| 22.363232
| 17.861981
| 17.861981
| 16.191004
| 10.96887
| 10.96887
| 8.429375
| 8.429375
| 6.402197
| 6.402197
| 4.673694
| 4.673694
| -4.15
| 78,743,713.954615
| 19.528949
| 7.764828
| 3.412285
| 190.386311
| 19.520661
| 17.568245
| 0
| 5.90718
| 0
| 0
| 4.794537
| 4.983979
| 5.261892
| 0
| 24.265468
| 47.702333
| 31.217337
| 29.313927
| 9.5314
| 22.367014
| 5.261892
| 14.867867
| 0
| 25.552175
| 11.444666
| 83.942298
| 0
| 17.568245
| 14.953561
| 5.687386
| 11.499024
| 0
| 28.044855
| 17.88405
| 11.331113
| 23.241653
| 67.121467
| 0
| 10.772448
| 0
| 83.18
| 0
| 10.056429
| 0
| 11.949021
| 36.696744
| 34.138036
| 0
| 12.393687
| 64.194789
| 16.369988
| 4.736863
| 8.259228
| 0
| 19.434187
| 15.030274
| 3.337416
| 1.208639
| 19.432458
| 4.344847
| 1.786284
| 0
| 0.192308
| 33
| 1
| 7
| 0
| 2
| 2
| 3
| 1
| 4
| 6
| 1
| 7
| 0
| 0
| 1
| 1
| 6
| 3.95708
| 124.1057
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 3
| 0
| 7
| 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
|
C1CN2C3=CC=CC4=C3C=C(C=C4)OC5=C(C=CC(=C5)CN6C=NC=C6CNC1C2=O)C#N
|
1,265
| 13.271772
| 13.271772
| 0.092654
| -0.199129
| 0.438795
| 449.514
| 426.33
| 449.185175
| 168
| 0
| 0.243704
| -0.45595
| 0.45595
| 0.243704
| 1.147059
| 2.088235
| 3
| 16.481114
| 10.073178
| 2.325265
| -2.197479
| 2.347325
| -2.389569
| 6.067462
| -0.118329
| 3.444489
| 1.48002
| 1,451.18039
| 23.070339
| 18.569088
| 18.569088
| 16.691004
| 11.46887
| 11.46887
| 8.752598
| 8.752598
| 6.644495
| 6.644495
| 4.881363
| 4.881363
| -4.15
| 127,783,374.848342
| 20.456456
| 8.32336
| 3.583688
| 196.751253
| 19.520661
| 17.568245
| 0
| 5.90718
| 0
| 0
| 4.794537
| 4.983979
| 5.261892
| 0
| 24.265468
| 47.702333
| 43.332087
| 23.619999
| 9.5314
| 22.367014
| 5.261892
| 14.867867
| 0
| 25.42824
| 17.989423
| 83.942298
| 0
| 17.568245
| 14.953561
| 5.687386
| 11.499024
| 0
| 34.589612
| 17.760115
| 11.331113
| 23.241653
| 67.121467
| 0
| 10.772448
| 0
| 83.18
| 0
| 10.056429
| 0
| 11.949021
| 36.696744
| 40.558857
| 0
| 6.066367
| 65.95501
| 20.937088
| 4.736863
| 8.332561
| 0
| 19.465851
| 15.096188
| 3.464152
| 1.23557
| 19.551102
| 5.209715
| 1.978195
| 0
| 0.222222
| 34
| 1
| 7
| 0
| 2
| 2
| 3
| 1
| 4
| 6
| 1
| 7
| 0
| 0
| 1
| 1
| 6
| 3.99958
| 128.9727
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 3
| 0
| 7
| 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
|
C1CN2C3=CC=CC4=C3C=C(C=C4)OC5=C(C=CC(=C5)CN6C=NC=C6CCNC1C2=O)C#N
|
1,266
| 13.052455
| 13.052455
| 0.131393
| -0.986985
| 0.498673
| 441.553
| 414.337
| 441.172227
| 164
| 0
| 0.321662
| -0.480042
| 0.480042
| 0.321662
| 1.032258
| 1.612903
| 2.16129
| 32.166905
| 10.034473
| 2.488054
| -2.245697
| 2.388377
| -2.565451
| 8.011843
| -0.139766
| 3.066122
| 1.734427
| 920.933532
| 22.432511
| 17.499974
| 18.31647
| 14.758857
| 10.076771
| 10.956423
| 7.990781
| 9.78655
| 5.122578
| 6.62795
| 3.506613
| 4.997876
| -2.84
| 7,925,115.741177
| 22.836498
| 9.977974
| 6.083886
| 185.548526
| 15.740105
| 12.083682
| 0
| 11.814359
| 0
| 5.969305
| 19.7004
| 0
| 0
| 11.761885
| 60.663671
| 24.974377
| 11.291779
| 11.794694
| 19.490139
| 29.54555
| 0
| 15.950366
| 0
| 49.017629
| 0
| 71.790574
| 0
| 0
| 15.950366
| 0
| 0
| 11.761885
| 45.094769
| 27.34919
| 0
| 24.974377
| 60.663671
| 0
| 0
| 0
| 107.53
| 28.173882
| 19.490139
| 0
| 18.235181
| 6.544756
| 11.126903
| 11.761885
| 0
| 74.511145
| 15.950366
| 0
| -0.64026
| 1.343156
| 37.408601
| 17.667453
| 1.764082
| -1.651665
| 16.95321
| 0.131393
| 3.940697
| 0
| 0.347826
| 31
| 4
| 7
| 0
| 1
| 1
| 2
| 0
| 2
| 5
| 4
| 8
| 8
| 0
| 1
| 1
| 3
| 1.9246
| 120.3829
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CC1(C(NC(S1)C(C(=O)NCC2=CC=CC=C2)NC(=O)CC3=CC=CC=C3)C(=O)O)C
|
1,267
| 13.707974
| 13.707974
| 0.099132
| -1.001575
| 0.261858
| 534.701
| 492.365
| 534.320606
| 210
| 0
| 0.407472
| -0.443831
| 0.443831
| 0.407472
| 0.948718
| 1.538462
| 2.051282
| 16.566813
| 9.878834
| 2.31559
| -2.297125
| 2.229726
| -2.482647
| 5.791527
| -0.126939
| 3.406017
| 1.829089
| 1,144.346729
| 28.415638
| 23.555447
| 23.555447
| 18.513859
| 13.566045
| 13.566045
| 11.336833
| 11.336833
| 6.465148
| 6.465148
| 4.517116
| 4.517116
| -3.65
| 331,179,024.974169
| 29.899346
| 13.940715
| 9.870082
| 231.144021
| 25.460946
| 11.425455
| 0
| 5.90718
| 0
| 6.09324
| 4.794537
| 9.778516
| 0
| 0
| 74.511145
| 57.078485
| 18.311593
| 18.187648
| 19.432465
| 12.00042
| 0
| 20.601534
| 11.835812
| 77.66985
| 0
| 90.008665
| 0
| 0
| 10.633577
| 4.794537
| 0
| 0
| 44.821762
| 22.373043
| 11.835812
| 64.032656
| 73.057358
| 0
| 0
| 0
| 116.34
| 29.758004
| 14.695602
| 0
| 24.287748
| 18.666048
| 11.126903
| 0
| 33.164899
| 74.511145
| 20.601534
| 4.736863
| 5.473613
| 0
| 33.853461
| 17.47598
| 1.266457
| 0.063911
| 18.42331
| 2.773495
| 9.419773
| 0
| 0.451613
| 39
| 4
| 8
| 0
| 0
| 0
| 2
| 1
| 3
| 5
| 4
| 8
| 12
| 0
| 0
| 0
| 3
| 4.9689
| 151.8729
| 0
| 1
| 1
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 3
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)C(C1=NC=CN1)NC(=O)C(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O
|
1,268
| 12.02072
| 12.02072
| 0.04845
| -1.593329
| 0.370515
| 353.375
| 330.191
| 353.158685
| 138
| 0
| 0.325707
| -0.479717
| 0.479717
| 0.325707
| 1.28
| 1.84
| 2.28
| 16.628296
| 9.996722
| 2.279771
| -2.217767
| 2.13613
| -2.517763
| 5.861863
| -0.384449
| 2.527566
| 2.669713
| 616.800997
| 19.1459
| 14.085
| 14.085
| 11.611969
| 7.815867
| 7.815867
| 6.265334
| 6.265334
| 3.614436
| 3.614436
| 2.281964
| 2.281964
| -2.52
| 178,456.235211
| 20.524484
| 9.091274
| 6.475077
| 144.535065
| 21.263511
| 12.145807
| 0
| 0
| 11.594566
| 5.969305
| 14.908855
| 4.794537
| 0
| 0
| 25.980209
| 24.323001
| 18.174575
| 4.923311
| 24.72544
| 17.563871
| 0
| 5.316789
| 11.651574
| 44.876766
| 0
| 39.943238
| 0
| 0
| 11.050456
| 5.687386
| 0
| 0
| 45.200499
| 16.009896
| 16.032224
| 25.831748
| 24.265468
| 0
| 0
| 0
| 155.79
| 34.987444
| 24.80992
| 0
| 24.446936
| 5.563451
| 0
| 24.265468
| 0
| 13.847474
| 5.316789
| 10.840195
| 0
| 0
| 33.249963
| 32.018197
| 6.346464
| -1.992613
| 3.50149
| -1.260112
| 3.636611
| 0
| 0.5
| 25
| 5
| 9
| 0
| 0
| 0
| 1
| 0
| 1
| 6
| 4
| 9
| 9
| 0
| 0
| 0
| 1
| 0.441
| 89.8041
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 1
| 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
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)CC(C(=O)O)NC(=O)C(C(CC1=CC=C(C=C1)[N+](=O)[O-])N)O
|
1,269
| 10.250547
| 10.250547
| 0.37037
| -1.126157
| 0.496015
| 159.141
| 150.069
| 159.053158
| 62
| 0
| 0.320286
| -0.481018
| 0.481018
| 0.320286
| 1.454545
| 2
| 2.272727
| 16.372332
| 10.149726
| 2.486437
| -2.014138
| 2.400823
| -2.330516
| 5.789975
| -0.139996
| 2.629712
| 2.433874
| 202.758964
| 8.593858
| 5.727432
| 5.727432
| 5.036581
| 3.249309
| 3.249309
| 2.708309
| 2.708309
| 1.903417
| 1.903417
| 1.078621
| 1.078621
| -1.1
| 423.383612
| 8.00101
| 2.50191
| 1.483593
| 62.809533
| 15.946722
| 6.041841
| 0
| 0
| 0
| 11.938611
| 9.589074
| 0
| 0
| 0
| 0
| 12.338728
| 0
| 5.917906
| 19.802129
| 11.938611
| 0
| 0
| 17.56948
| 12.462662
| 0
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 28.193506
| 9.589074
| 11.835812
| 6.420822
| 0
| 0
| 0
| 0
| 100.62
| 23.898357
| 9.589074
| 0
| 5.917906
| 6.420822
| 0
| 0
| 0
| 0
| 0
| 15.946722
| 0
| 0
| 20.481511
| 16.779878
| 5.187083
| -2.989306
| -1.0175
| 0.391667
| 0
| 0
| 0.666667
| 11
| 4
| 5
| 1
| 0
| 1
| 0
| 0
| 0
| 3
| 3
| 5
| 3
| 1
| 0
| 1
| 1
| -0.881
| 34.844
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(C1C(=O)O)C(C(=O)O)N
|
1,270
| 12.077406
| 12.077406
| 0.066102
| -3.784846
| 0.702339
| 313.375
| 294.223
| 313.098394
| 116
| 0
| 0.308053
| -0.480973
| 0.480973
| 0.308053
| 1.333333
| 1.904762
| 2.333333
| 32.233271
| 9.914895
| 2.280448
| -2.177454
| 2.153404
| -2.369812
| 7.891079
| -0.144361
| 2.430816
| 2.856204
| 594.295311
| 16.043606
| 11.94412
| 12.760617
| 9.812898
| 6.558881
| 8.042044
| 4.817867
| 6.584821
| 3.304771
| 4.744245
| 1.897643
| 2.957672
| -1.73
| 30,764.409062
| 17.321894
| 7.327451
| 4.644251
| 123.778856
| 9.901065
| 6.286161
| 0
| 10.023291
| 0
| 5.969305
| 4.794537
| 13.139892
| 0
| 0
| 24.619923
| 25.477293
| 12.462662
| 10.81339
| 23.113399
| 22.278757
| 0
| 4.722095
| 11.835812
| 25.163779
| 6.544756
| 29.82892
| 0
| 0
| 4.722095
| 0
| 0
| 0
| 32.324547
| 19.612366
| 18.759549
| 18.90801
| 29.160952
| 0
| 0
| 0
| 100.54
| 27.828409
| 18.006871
| 0
| 11.44024
| 12.706982
| 5.563451
| 12.132734
| 19.056471
| 6.923737
| 4.722095
| 5.106527
| 26.412609
| 0
| 22.102566
| 9.11597
| 0.920708
| -2.989354
| 6.210273
| 0.894533
| 3.200877
| -3.784846
| 0.428571
| 21
| 2
| 6
| 0
| 0
| 0
| 1
| 0
| 1
| 4
| 2
| 7
| 8
| 0
| 0
| 0
| 1
| 1.19922
| 77.3383
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CCC(C=O)C(CNS(=O)(=O)C1=CC=C(C=C1)C)C(=O)O
|
1,271
| 12.077406
| 12.077406
| 0.230194
| -4.033146
| 0.382774
| 344.345
| 328.217
| 344.067822
| 126
| 0
| 0.308053
| -0.480973
| 0.480973
| 0.308053
| 1.391304
| 1.956522
| 2.347826
| 32.233271
| 9.914896
| 2.28268
| -2.176739
| 2.174257
| -2.369805
| 7.891088
| -0.384472
| 2.506455
| 2.90356
| 684.779515
| 17.620956
| 12.207831
| 13.024327
| 10.723581
| 6.647636
| 8.130799
| 4.755826
| 6.522779
| 3.331327
| 4.770801
| 1.927228
| 2.987257
| -2.33
| 76,717.587285
| 18.718379
| 7.788573
| 4.826933
| 132.06689
| 9.901065
| 6.286161
| 0
| 10.023291
| 5.687386
| 5.969305
| 14.908855
| 13.139892
| 0
| 0
| 6.923737
| 18.553556
| 24.595397
| 15.736701
| 28.03671
| 27.966143
| 0
| 4.722095
| 11.835812
| 18.240042
| 6.544756
| 34.379787
| 0
| 0
| 4.722095
| 5.687386
| 0
| 0
| 37.247858
| 19.612366
| 21.95013
| 13.344559
| 29.160952
| 0
| 0
| 0
| 143.68
| 39.296476
| 28.12119
| 0
| 17.003691
| 6.286161
| 24.265468
| 0
| 6.923737
| 0
| 4.722095
| 5.106527
| 26.271984
| 0
| 31.674943
| 19.637208
| -0.264477
| -3.284506
| 4.160273
| 0.748699
| 1.172356
| -4.033146
| 0.384615
| 23
| 2
| 9
| 0
| 0
| 0
| 1
| 0
| 1
| 6
| 2
| 10
| 9
| 0
| 0
| 0
| 1
| 0.799
| 79.2557
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 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
|
CCC(C=O)C(CNS(=O)(=O)C1=CC=C(C=C1)[N+](=O)[O-])C(=O)O
|
1,272
| 5.580633
| 5.580633
| 0.170087
| 0.170087
| 0.446868
| 209.377
| 182.161
| 209.21435
| 88
| 0
| 0.019738
| -0.324655
| 0.324655
| 0.019738
| 1
| 1.666667
| 2.333333
| 14.579703
| 10.09814
| 1.87048
| -1.967768
| 2.065139
| -2.09228
| 5.042772
| 0.611093
| 2.203203
| 3.162022
| 168.177514
| 11.355525
| 10.413849
| 10.413849
| 7.270056
| 6.359372
| 6.359372
| 4.228611
| 4.228611
| 2.38621
| 2.38621
| 1.456722
| 1.456722
| -0.56
| 1,857.300104
| 14.44
| 11.514405
| 13.44
| 95.444183
| 5.733667
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 63.331926
| 19.76538
| 6.041841
| 0
| 0
| 0
| 0
| 0
| 5.733667
| 64.835067
| 0
| 24.30408
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 6.041841
| 0
| 0
| 58.793226
| 24.30408
| 0
| 0
| 0
| 26.02
| 0
| 0
| 0
| 6.041841
| 0
| 0
| 44.945751
| 0
| 19.075777
| 19.075777
| 5.733667
| 0
| 0
| 0
| 0
| 5.580633
| 0
| 0.170087
| 17.840965
| 4.241649
| 0
| 0.714286
| 15
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 9
| 0
| 0
| 0
| 0
| 4.1966
| 69.9224
| 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
| 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
| 5
| 0
|
CCCCCCCCC=CC=CC(C)N
|
1,273
| 13.501651
| 13.501651
| 0.279046
| -3.815722
| 0.37206
| 544.63
| 512.374
| 544.19917
| 204
| 0
| 0.251459
| -0.344271
| 0.344271
| 0.251459
| 1.052632
| 1.736842
| 2.368421
| 32.233103
| 10.004443
| 2.389792
| -2.306143
| 2.214746
| -2.559425
| 7.888381
| -0.140851
| 3.345808
| 1.692352
| 1,342.112017
| 28.034805
| 21.46983
| 22.286327
| 17.890068
| 12.25744
| 14.148851
| 9.69943
| 11.447885
| 6.265958
| 6.86442
| 4.410675
| 4.907571
| -3.8
| 169,172,554.716393
| 28.766375
| 12.162604
| 7.373435
| 220.924117
| 20.328024
| 18.369842
| 0
| 27.74483
| 5.90718
| 0
| 23.900244
| 8.417797
| 0
| 0
| 44.17931
| 41.664732
| 12.108208
| 18.718432
| 32.390483
| 50.710619
| 0
| 20.255582
| 5.917906
| 51.235462
| 12.800526
| 48.028021
| 0
| 0
| 15.355672
| 0
| 0
| 0
| 74.158634
| 29.20144
| 5.917906
| 43.467928
| 42.464569
| 0
| 10.772448
| 0
| 158.82
| 58.198354
| 32.390483
| 0
| 12.462662
| 24.691255
| 17.028218
| 4.89991
| 30.702303
| 30.331835
| 10.633577
| 0
| 24.186155
| 0
| 64.164196
| 7.091825
| 0.401907
| -2.701113
| 9.795039
| 1.432565
| 3.861814
| -3.815722
| 0.423077
| 38
| 3
| 11
| 0
| 1
| 1
| 2
| 0
| 2
| 7
| 3
| 12
| 10
| 0
| 1
| 1
| 3
| 0.7348
| 140.3734
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 5
| 0
| 0
| 0
| 1
| 3
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)C(C(=O)N1CCCC1C(=O)NC(CC(=O)NS(=O)(=O)C)C=O)NC(=O)C2=CC3=CC=CC=C3C=C2
|
1,274
| 12.354267
| 12.354267
| 0.071988
| -4.102431
| 0.837216
| 297.332
| 282.212
| 297.067094
| 108
| 0
| 0.327993
| -0.479664
| 0.479664
| 0.327993
| 1.3
| 1.85
| 2.3
| 32.233429
| 9.881027
| 2.559909
| -2.422867
| 2.347046
| -2.652833
| 7.894278
| -0.162216
| 2.357195
| 2.413093
| 649.844018
| 15.076986
| 11.106877
| 11.923374
| 9.301766
| 6.181098
| 7.621162
| 4.749969
| 6.564899
| 3.438823
| 5.231677
| 2.278918
| 3.894463
| -1.89
| 19,649.577743
| 14.517676
| 4.898009
| 2.074216
| 116.618054
| 5.106527
| 0
| 6.041841
| 5.90718
| 10.023291
| 5.969305
| 4.794537
| 17.51755
| 0
| 0
| 24.619923
| 25.477293
| 0
| 10.81339
| 23.113399
| 21.899776
| 0
| 4.305216
| 5.917906
| 31.20562
| 0
| 29.82892
| 0
| 0
| 0
| 0
| 0
| 0
| 35.747866
| 19.612366
| 12.841643
| 18.90801
| 29.160952
| 0
| 0
| 0
| 91.75
| 33.859523
| 18.006871
| 0
| 4.895483
| 10.726038
| 5.563451
| 12.132734
| 25.980209
| 0
| 0
| 5.106527
| 25.188858
| 0
| 22.986641
| 9.118985
| 0.875097
| -2.721912
| 4.638479
| 0.301307
| 3.464974
| -4.102431
| 0.384615
| 20
| 1
| 6
| 0
| 1
| 1
| 1
| 0
| 1
| 4
| 1
| 7
| 4
| 0
| 1
| 1
| 2
| 1.00532
| 70.4156
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CCC1C(N(C1=O)S(=O)(=O)C2=CC=C(C=C2)C)C(=O)O
|
1,275
| 11.24575
| 11.24575
| 0.450729
| -4.705126
| 0.256733
| 329.242
| 309.082
| 329.087568
| 124
| 0
| 0.353655
| -0.393579
| 0.393579
| 0.353655
| 1.428571
| 2
| 2.428571
| 31.191077
| 9.924627
| 2.480654
| -2.421271
| 2.469795
| -2.620254
| 7.518942
| -0.167684
| 2.368948
| 3.015102
| 413.332551
| 16.369879
| 11.233555
| 12.127982
| 9.573605
| 6.20388
| 7.885426
| 4.914311
| 6.668461
| 3.188791
| 4.271623
| 2.143232
| 2.932959
| -0.58
| 22,450.517508
| 18.468972
| 7.120493
| 4.697301
| 120.071171
| 40.266584
| 18.311899
| 5.845055
| 5.90718
| 0
| 7.595762
| 9.359585
| 0
| 0
| 0
| 0
| 0
| 13.344559
| 18.752689
| 44.309381
| 13.502942
| 0
| 5.316789
| 0
| 49.64732
| 6.606882
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 7.595762
| 79.029756
| 14.096448
| 0
| 13.344559
| 0
| 0
| 0
| 0
| 176.78
| 62.833407
| 24.679168
| 0
| 0
| 0
| 6.923737
| 0
| 0
| 0
| 5.316789
| 19.630214
| 16.306336
| 0
| 29.354334
| 40.366802
| 0
| -2.239797
| -1.179167
| -6.748811
| 0.317651
| -4.705126
| 0.9
| 21
| 7
| 10
| 0
| 1
| 1
| 0
| 0
| 0
| 7
| 7
| 11
| 5
| 0
| 1
| 1
| 1
| -3.1412
| 68.033
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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(CC(OC1C(C(CO)O)O)P(=O)(O)O)O
|
1,276
| 12.875316
| 12.875316
| 0.012343
| -0.012343
| 0.620189
| 361.469
| 336.269
| 361.202288
| 138
| 0
| 0.271658
| -0.337305
| 0.337305
| 0.271658
| 1.148148
| 1.888889
| 2.592593
| 16.153989
| 9.89824
| 2.295511
| -2.316004
| 2.274789
| -2.464445
| 6.106916
| -0.128072
| 3.11887
| 1.363995
| 870.83367
| 18.802754
| 15.343763
| 15.343763
| 13.097357
| 9.517108
| 9.517108
| 7.450342
| 7.450342
| 5.542666
| 5.542666
| 3.973546
| 3.973546
| -2.95
| 2,332,365.891765
| 17.463143
| 7.349301
| 3.769933
| 159.026094
| 4.89991
| 5.697039
| 0
| 0
| 11.7428
| 0
| 15.937488
| 4.992405
| 0
| 0
| 36.407855
| 48.971883
| 19.007419
| 11.28479
| 10.203821
| 17.454485
| 0
| 4.89991
| 22.561884
| 19.262465
| 13.089513
| 71.469511
| 0
| 0
| 11.142951
| 0
| 0
| 0
| 35.443907
| 11.215359
| 11.835812
| 18.405095
| 70.898464
| 0
| 0
| 0
| 84.28
| 0
| 4.794537
| 0
| 11.825086
| 17.450565
| 43.636767
| 5.563451
| 0
| 35.270357
| 29.257873
| 11.142951
| 0
| 0
| 19.342291
| 5.668631
| 9.255487
| 0.947351
| 10.581894
| 10.780442
| 1.590572
| 0
| 0.318182
| 27
| 4
| 5
| 1
| 2
| 3
| 1
| 0
| 1
| 2
| 2
| 5
| 4
| 0
| 1
| 1
| 4
| 1.0349
| 106.8008
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 2
| 0
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CN(CCC1CC2=CC=CC=C2)C(=O)C3=CC4C=C(C=CC4=N3)C(=[NH2+])N
|
1,277
| 12.86297
| 12.86297
| 0.015033
| -0.052343
| 0.639247
| 360.461
| 336.269
| 360.195011
| 138
| 0
| 0.271658
| -0.383691
| 0.383691
| 0.271658
| 1.148148
| 1.888889
| 2.592593
| 16.153989
| 9.89824
| 2.292192
| -2.316006
| 2.276042
| -2.388815
| 6.110369
| -0.128029
| 3.11887
| 1.363995
| 870.83367
| 18.802754
| 15.266413
| 15.266413
| 13.097357
| 9.478433
| 9.478433
| 7.408675
| 7.408675
| 5.520337
| 5.520337
| 3.960654
| 3.960654
| -2.95
| 2,332,365.891765
| 17.463143
| 7.349301
| 3.769933
| 159.026094
| 10.633577
| 11.532659
| 0
| 0
| 5.90718
| 0
| 10.203821
| 4.992405
| 0
| 0
| 36.407855
| 48.971883
| 24.580523
| 5.711685
| 4.794537
| 17.454485
| 5.409284
| 4.89991
| 22.561884
| 19.262465
| 13.089513
| 71.469511
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 35.443907
| 11.215359
| 17.245096
| 18.405095
| 70.898464
| 0
| 0
| 0
| 82.54
| 0
| 4.794537
| 0
| 17.660706
| 17.18805
| 38.063663
| 5.563451
| 6.07602
| 29.194337
| 29.257873
| 11.142951
| 0
| 0
| 19.297191
| 7.557196
| 8.979977
| 0.634782
| 10.561732
| 10.565218
| 1.570572
| 0
| 0.318182
| 27
| 3
| 5
| 1
| 2
| 3
| 1
| 0
| 1
| 3
| 2
| 5
| 4
| 0
| 1
| 1
| 4
| 2.85457
| 107.5951
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 2
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CN(CCC1CC2=CC=CC=C2)C(=O)C3=CC4C=C(C=CC4=N3)C(=N)N
|
1,278
| 12.152802
| 12.152802
| 0.106088
| -3.869912
| 0.812579
| 310.422
| 296.31
| 310.01157
| 102
| 0
| 0.247083
| -0.312886
| 0.312886
| 0.247083
| 1.5
| 2.111111
| 2.611111
| 32.25926
| 10.056098
| 2.383038
| -2.260853
| 2.417025
| -2.312536
| 7.95221
| 0.498149
| 2.686595
| 2.707415
| 674.665957
| 13.715178
| 9.874246
| 12.323736
| 8.174887
| 5.253115
| 9.162251
| 4.285834
| 9.687719
| 3.062402
| 8.379487
| 2.012701
| 6.432183
| -0.48
| 9,080.692592
| 13.940303
| 4.271933
| 2.095034
| 110.166573
| 5.316789
| 8.418358
| 9.837253
| 10.023291
| 0
| 0
| 0
| 21.974568
| 0
| 11.336786
| 0
| 26.458598
| 11.605292
| 5.249938
| 16.835594
| 31.19733
| 0
| 5.316789
| 5.138974
| 33.054696
| 7.047672
| 11.629819
| 0
| 0
| 10.455762
| 0
| 0
| 11.336786
| 29.133204
| 19.860544
| 0
| 24.949851
| 14.484725
| 0
| 0
| 0
| 106.33
| 25.110482
| 16.835594
| 0
| 14.460199
| 11.984273
| 11.336786
| 6.066367
| 13.971409
| 0
| 5.316789
| 5.138974
| 46.937329
| 0.731157
| 0
| 7.51305
| 0.504282
| 0
| 1.199259
| 0.42324
| 1.623961
| -5.598945
| 0.555556
| 18
| 3
| 6
| 0
| 1
| 1
| 0
| 1
| 1
| 6
| 2
| 9
| 2
| 0
| 0
| 0
| 2
| 0.2219
| 68.7577
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
|
CC1CC(C2=C(S1(=O)=O)SC(=C2)S(=O)(=O)N)NC
|
1,279
| 5.623318
| 5.623318
| 0.301235
| 0.301235
| 0.325676
| 291.338
| 276.218
| 291.135271
| 108
| 0
| 0.270253
| -0.341599
| 0.341599
| 0.270253
| 0.954545
| 1.636364
| 2.363636
| 14.962531
| 10.165833
| 2.092994
| -1.920214
| 2.162291
| -2.456324
| 5.955505
| -0.113726
| 3.080241
| 1.696601
| 961.143756
| 15.104084
| 11.797686
| 11.797686
| 10.686673
| 6.994268
| 6.994268
| 5.248191
| 5.248191
| 3.637566
| 3.637566
| 2.573708
| 2.573708
| -3.15
| 215,462.8518
| 12.580124
| 4.696424
| 2.104425
| 125.464569
| 9.967957
| 11.648809
| 0
| 0
| 5.83562
| 0
| 11.142951
| 9.967957
| 0
| 0
| 12.132734
| 30.331835
| 0
| 34.051076
| 5.409284
| 27.902423
| 0
| 19.935914
| 5.733667
| 6.420822
| 0
| 59.67683
| 0
| 0
| 11.142951
| 0
| 0
| 0
| 25.771534
| 6.420822
| 0
| 17.21226
| 42.464569
| 0
| 22.066803
| 0
| 108.97
| 0
| 0
| 0
| 0
| 12.256441
| 39.279063
| 0
| 0
| 42.464569
| 19.935914
| 11.142951
| 0
| 0
| 15.727363
| 5.623318
| 10.20884
| 2.030106
| 13.632085
| 0.611622
| 0
| 0
| 0.0625
| 22
| 6
| 6
| 0
| 0
| 0
| 2
| 2
| 4
| 2
| 4
| 6
| 3
| 0
| 0
| 0
| 4
| 0.4944
| 85.2152
| 0
| 0
| 0
| 0
| 0
| 4
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 2
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 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
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C2C(=C1)NC(=N2)CC3=NC4=C(N3)C=C(C=C4)C(=[NH2+])N
|
1,280
| 7.487135
| 7.487135
| 0.051235
| 0.051235
| 0.343291
| 290.33
| 276.218
| 290.127994
| 108
| 0
| 0.122354
| -0.383681
| 0.383681
| 0.122354
| 0.954545
| 1.636364
| 2.363636
| 14.962531
| 10.165833
| 2.082622
| -1.956498
| 2.164254
| -2.099277
| 5.974596
| 0.959962
| 3.080241
| 1.696601
| 961.143756
| 15.104084
| 11.720336
| 11.720336
| 10.686673
| 6.955593
| 6.955593
| 5.206524
| 5.206524
| 3.615237
| 3.615237
| 2.56168
| 2.56168
| -3.15
| 215,462.8518
| 12.580124
| 4.696424
| 2.104425
| 125.464569
| 15.701625
| 17.484429
| 0
| 0
| 0
| 0
| 5.409284
| 9.967957
| 0
| 0
| 12.132734
| 30.331835
| 5.563451
| 28.487624
| 0
| 27.902423
| 5.409284
| 19.935914
| 5.733667
| 6.420822
| 0
| 59.67683
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 25.771534
| 6.420822
| 5.409284
| 17.21226
| 42.464569
| 0
| 22.066803
| 0
| 107.23
| 0
| 0
| 0
| 5.83562
| 11.984273
| 33.715612
| 0
| 6.066367
| 36.398202
| 19.935914
| 11.142951
| 0
| 0
| 15.659177
| 7.487135
| 9.902311
| 1.747352
| 13.441362
| 0.595997
| 0
| 0
| 0.0625
| 22
| 5
| 6
| 0
| 0
| 0
| 2
| 2
| 4
| 3
| 4
| 6
| 3
| 0
| 0
| 0
| 4
| 2.31407
| 86.0095
| 0
| 0
| 0
| 1
| 0
| 4
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 3
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 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
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C2C(=C1)NC(=N2)CC3=NC4=C(N3)C=C(C=C4)C(=N)N
|
1,281
| 10.625046
| 10.625046
| 0.124722
| -0.395448
| 0.447953
| 240
| 234.96
| 239.939575
| 50
| 0
| 0.321013
| -0.336211
| 0.336211
| 0.321013
| 1.555556
| 2.222222
| 2.666667
| 126.912705
| 10.343943
| 2.219236
| -2.158814
| 2.004753
| -2.521445
| 14.1095
| -0.119133
| 1.796568
| 2.537685
| 158.646625
| 6.853371
| 4.478918
| 6.636416
| 4.198377
| 2.426943
| 3.672575
| 1.666812
| 3.170423
| 0.963057
| 1.969126
| 0.509401
| 0.885304
| -0.33
| 104.200919
| 6.78534
| 2.505563
| 1.53606
| 65.512853
| 5.316789
| 3.924637
| 0
| 5.90718
| 0
| 6.031115
| 10.111326
| 4.794537
| 0
| 0
| 22.590871
| 0
| 6.544756
| 0
| 9.589074
| 34.529165
| 0
| 10.633577
| 0
| 3.924637
| 6.544756
| 0
| 0
| 0
| 10.633577
| 4.794537
| 0
| 22.590871
| 22.407687
| 4.794537
| 0
| 0
| 0
| 0
| 0
| 0
| 58.2
| 6.031115
| 9.589074
| 0
| 9.831817
| 6.544756
| 0
| 0
| 0
| 22.590871
| 10.633577
| 0
| -0.124722
| 1.966004
| 20.997685
| 4.616343
| 0
| -0.208935
| -0.395448
| 0
| 0.435741
| 0
| 0.5
| 9
| 2
| 4
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 2
| 5
| 0
| 0
| 1
| 1
| 1
| -0.3706
| 39.3494
| 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
| 1
| 0
| 3
| 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
| 0
| 0
| 0
| 0
| 0
| 1
|
C1C(C(=O)NC(=O)N1)I
|
1,282
| 12.127507
| 12.127507
| 0.179605
| -0.492442
| 0.561997
| 299.348
| 282.212
| 299.082744
| 110
| 0
| 0.355121
| -0.46189
| 0.46189
| 0.355121
| 1.5
| 2.2
| 2.8
| 32.166583
| 9.918898
| 2.562062
| -2.440906
| 2.463645
| -2.609697
| 8.026904
| -0.165513
| 2.738164
| 1.984267
| 475.381974
| 14.861443
| 11.620318
| 12.436815
| 9.468433
| 6.500289
| 7.443098
| 4.714231
| 5.705083
| 3.166913
| 4.309143
| 2.261573
| 3.585843
| -1.5
| 27,324.134573
| 14.899737
| 5.865651
| 2.540699
| 121.011892
| 9.473726
| 23.092785
| 0
| 5.90718
| 0
| 11.938611
| 14.488984
| 4.794537
| 0
| 11.761885
| 6.923737
| 13.344559
| 12.331789
| 6.606882
| 23.857337
| 29.607675
| 0
| 4.89991
| 5.917906
| 38.669872
| 6.606882
| 11.105091
| 0
| 0
| 0
| 0
| 0
| 11.761885
| 40.830421
| 23.857337
| 5.917906
| 27.192033
| 11.105091
| 0
| 0
| 0
| 72.91
| 23.960483
| 14.383612
| 0
| 16.978092
| 6.606882
| 6.420822
| 23.585532
| 12.331789
| 6.923737
| 0
| 9.473726
| 10.090799
| 1.380216
| 36.309455
| 1.460323
| 0.282153
| -1.498937
| 0
| 0.239352
| 5.23664
| 0
| 0.615385
| 20
| 0
| 6
| 0
| 2
| 2
| 0
| 0
| 0
| 6
| 0
| 7
| 5
| 0
| 1
| 1
| 2
| 1.2639
| 72.276
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCCOC(=O)C1=CSC2N1C(=O)C2C(C)OC(=O)C
|
1,283
| 11.848375
| 11.848375
| 0.031355
| -0.837161
| 0.441111
| 330.424
| 304.216
| 330.183109
| 130
| 0
| 0.333953
| -0.477882
| 0.477882
| 0.333953
| 1.166667
| 1.875
| 2.583333
| 16.549909
| 9.886044
| 2.363202
| -2.159648
| 2.33194
| -2.14525
| 5.906597
| -0.137229
| 2.767988
| 2.229553
| 621.550107
| 17.68987
| 14.508457
| 14.508457
| 11.379918
| 8.532007
| 8.532007
| 6.715692
| 6.715692
| 4.758519
| 4.758519
| 3.213186
| 3.213186
| -2.1
| 194,896.832991
| 18.241717
| 8.13338
| 4.697616
| 143.1339
| 9.84339
| 6.103966
| 0
| 0
| 0
| 11.938611
| 0
| 9.589074
| 0
| 0
| 29.877185
| 58.448424
| 17.064115
| 0
| 19.432465
| 11.938611
| 0
| 0
| 5.917906
| 58.476371
| 0
| 47.099414
| 0
| 0
| 0
| 0
| 0
| 0
| 23.149104
| 14.325937
| 5.917906
| 52.372404
| 47.099414
| 0
| 0
| 0
| 63.6
| 5.969305
| 14.695602
| 0
| 17.991178
| 23.987852
| 31.256391
| 5.573105
| 0
| 25.999515
| 12.654956
| 4.736863
| 5.458595
| 0
| 23.156787
| 9.286098
| 3.361734
| -1.1039
| 0
| 10.059211
| 7.948143
| 0
| 0.5
| 24
| 1
| 4
| 1
| 1
| 2
| 0
| 0
| 0
| 3
| 1
| 4
| 1
| 0
| 1
| 1
| 2
| 4.342
| 93.4448
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CCCC(=CCCC(=CC2C(CC1)C(=C)C(=O)O2)C)C(=O)O
|
1,284
| 12.357537
| 12.357537
| 0.096016
| -0.202595
| 0.648967
| 386.444
| 360.236
| 386.172939
| 150
| 0
| 0.309204
| -0.49287
| 0.49287
| 0.309204
| 0.785714
| 1.285714
| 1.785714
| 16.541297
| 9.846623
| 2.366164
| -2.171379
| 2.34311
| -2.20381
| 5.749262
| -0.14076
| 3.064898
| 1.764778
| 831.771845
| 20.095647
| 16.689612
| 16.689612
| 13.58758
| 9.176341
| 9.176341
| 6.783532
| 6.783532
| 5.160863
| 5.160863
| 3.627889
| 3.627889
| -2.89
| 2,599,247.669407
| 19.860131
| 8.865826
| 4.160402
| 164.861336
| 23.684315
| 0
| 22.998047
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 12.132734
| 48.234015
| 5.917906
| 40.963978
| 28.478852
| 5.969305
| 0
| 0
| 11.835812
| 12.841643
| 35.046072
| 47.525105
| 0
| 22.998047
| 18.947452
| 0
| 22.998047
| 0
| 41.015377
| 22.373043
| 11.835812
| 11.126903
| 36.398202
| 0
| 0
| 0
| 63.22
| 0
| 4.794537
| 0
| 17.805117
| 36.025751
| 17.547725
| 0
| 28.43919
| 36.398202
| 0
| 23.684315
| 26.706745
| 0
| 12.357537
| 0
| 2.094512
| 2.433932
| 11.567439
| 1.320629
| 0.42176
| 6.430779
| 0.409091
| 28
| 0
| 6
| 0
| 1
| 1
| 2
| 0
| 2
| 6
| 0
| 6
| 8
| 0
| 1
| 1
| 3
| 3.2954
| 104.439
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)OC)OC)OC
|
1,285
| 12.721634
| 12.721634
| 0.05257
| -1.181149
| 0.211503
| 458.375
| 440.231
| 458.084911
| 172
| 0
| 0.338339
| -0.507679
| 0.507679
| 0.338339
| 0.757576
| 1.30303
| 1.878788
| 16.575706
| 9.929766
| 2.370723
| -2.336653
| 2.455862
| -2.344049
| 5.90896
| -0.0189
| 2.745815
| 1.747261
| 1,221.427404
| 24.024215
| 16.628363
| 16.628363
| 15.544622
| 9.470543
| 9.470543
| 7.398789
| 7.398789
| 5.151455
| 5.151455
| 3.551057
| 3.551057
| -4.67
| 17,548,920.071957
| 21.55783
| 7.786085
| 3.868056
| 184.742011
| 50.325945
| 23.352502
| 40.601037
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 0
| 24.265468
| 29.680459
| 5.563451
| 55.120482
| 5.969305
| 0
| 0
| 0
| 18.628754
| 0
| 53.088557
| 0
| 51.745606
| 4.736863
| 0
| 51.745606
| 0
| 52.925491
| 11.157685
| 0
| 27.588858
| 36.398202
| 0
| 0
| 0
| 197.37
| 52.674309
| 45.646756
| 0
| 40.359712
| 0
| 30.331835
| 6.066367
| 0
| 0
| 0
| 9.473726
| 11.284823
| 0
| 12.721634
| 78.214419
| -0.01886
| -6.060846
| 6.180802
| -2.488638
| 0
| 0
| 0.136364
| 33
| 8
| 11
| 0
| 1
| 1
| 3
| 0
| 3
| 11
| 8
| 11
| 3
| 0
| 0
| 0
| 4
| 2.2332
| 108.9209
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 8
| 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
| 3
| 0
| 1
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 8
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
|
1,286
| 12.661455
| 12.661455
| 0.025291
| -0.263426
| 0.790053
| 301.39
| 278.206
| 301.179027
| 118
| 0
| 0.242767
| -0.39423
| 0.39423
| 0.242767
| 1.409091
| 2.181818
| 2.863636
| 16.252881
| 10.002929
| 2.31133
| -2.321943
| 2.326276
| -2.515342
| 5.978564
| -0.123796
| 2.892806
| 2.204622
| 692.268921
| 15.853007
| 13.258341
| 13.258341
| 10.524076
| 7.756173
| 7.756173
| 6.405582
| 6.405582
| 4.495912
| 4.495912
| 3.478766
| 3.478766
| -2.01
| 121,049.462374
| 14.907756
| 5.647063
| 2.351836
| 129.866328
| 20.307204
| 6.041841
| 0
| 5.90718
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 19.913841
| 30.034913
| 29.834827
| 12.648723
| 9.901065
| 22.497491
| 0
| 10.300767
| 5.917906
| 32.351978
| 18.554464
| 29.959396
| 0
| 0
| 10.216698
| 5.687386
| 0
| 0
| 41.735921
| 11.215359
| 5.917906
| 19.410926
| 24.395945
| 0
| 10.902925
| 0
| 68.36
| 0
| 9.901065
| 0
| 30.515649
| 6.420822
| 22.153763
| 0
| 0
| 39.224724
| 21.267044
| 0
| 0
| 0
| 18.011791
| 13.748109
| 3.24564
| 0.14146
| 5.585015
| 2.601619
| 4.032366
| 1.967334
| 0.470588
| 22
| 3
| 5
| 0
| 1
| 1
| 1
| 1
| 2
| 3
| 3
| 5
| 2
| 0
| 0
| 0
| 3
| 1.6619
| 88.0482
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)C1C(=O)NC(CC2=CNC3=C2C(=CC=C3)N1C)CO
|
1,287
| 12.598398
| 12.598398
| 0.132625
| -0.729861
| 0.394207
| 349.431
| 322.215
| 349.200156
| 138
| 0
| 0.243631
| -0.35738
| 0.35738
| 0.243631
| 1.08
| 1.72
| 2.24
| 16.466993
| 9.920909
| 2.271412
| -2.223478
| 2.163573
| -2.490488
| 5.901567
| -0.136067
| 2.596273
| 2.853326
| 574.943727
| 18.819626
| 14.912081
| 14.912081
| 11.866611
| 8.357489
| 8.357489
| 6.430724
| 6.430724
| 3.845239
| 3.845239
| 2.644415
| 2.644415
| -2.41
| 240,934.12931
| 20.634267
| 10.453829
| 7.343473
| 147.693134
| 10.633577
| 6.041841
| 0
| 17.721539
| 0
| 0
| 19.590865
| 5.480097
| 0
| 0
| 44.17931
| 17.902179
| 25.807221
| 0
| 19.590865
| 17.721539
| 0
| 16.113674
| 11.835812
| 39.15178
| 7.047672
| 35.895287
| 0
| 0
| 16.113674
| 0
| 0
| 0
| 36.018305
| 20.804433
| 11.835812
| 32.252569
| 30.331835
| 0
| 0
| 0
| 107.53
| 17.866927
| 14.383612
| 0
| 24.153087
| 12.841643
| 5.563451
| 7.047672
| 5.480097
| 44.17931
| 10.633577
| 5.207253
| 0
| 0
| 36.182913
| 13.995118
| 2.473648
| -1.722972
| 8.644533
| 0.698628
| 3.883598
| 1.5112
| 0.5
| 25
| 4
| 7
| 0
| 0
| 0
| 1
| 0
| 1
| 4
| 4
| 7
| 9
| 0
| 0
| 0
| 1
| 1.0177
| 93.6346
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 3
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)CC(CC(=O)NO)C(=O)NC(CC1=CC=CC=C1)C(=O)NC
|
1,288
| 11.25514
| 11.25514
| 0.144972
| -2.610815
| 0.643396
| 339.069
| 327.981
| 338.952128
| 82
| 0
| 0.224372
| -0.346801
| 0.346801
| 0.224372
| 1.4
| 2
| 2.533333
| 126.912704
| 10.142684
| 2.030586
| -2.025227
| 2.095178
| -2.239087
| 14.111916
| -0.119648
| 2.185005
| 2.441172
| 366.125136
| 11.259149
| 7.865289
| 11.022788
| 7.075387
| 4.306418
| 6.947736
| 2.973711
| 5.360374
| 1.714721
| 2.913116
| 1.02435
| 1.732328
| -0.39
| 2,001.464545
| 12.678446
| 6.248785
| 5.296998
| 102.085061
| 10.2102
| 0
| 0
| 13.935116
| 0
| 0
| 9.359585
| 0
| 0
| 0
| 12.132734
| 40.287056
| 3.570182
| 12.706666
| 14.252997
| 36.525987
| 0
| 5.316789
| 0
| 6.420822
| 6.285845
| 33.399102
| 0
| 0
| 5.316789
| 0
| 0
| 30.618807
| 17.086436
| 15.780407
| 3.570182
| 5.563451
| 24.265468
| 0
| 0
| 0
| 66.4
| 8.027936
| 9.359585
| 0
| 18.613846
| 0
| 9.133634
| 0
| 0
| 24.265468
| 27.907659
| 4.893412
| 11.478807
| 2.184618
| 19.789453
| 2.387147
| 0.894006
| -0.23277
| 7.558322
| 0.097157
| 0
| -2.610815
| 0.222222
| 15
| 2
| 4
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 2
| 6
| 4
| 0
| 0
| 0
| 1
| 1.3744
| 67.093
| 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
| 1
| 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=C1CC(=O)NCP(=O)O)I
|
1,289
| 12.61757
| 12.61757
| 0.032248
| -3.93679
| 0.710332
| 369.49
| 350.338
| 369.048684
| 126
| 0
| 0.252578
| -0.383319
| 0.383319
| 0.252578
| 1.545455
| 2.227273
| 2.772727
| 32.261321
| 10.125069
| 2.390674
| -2.317412
| 2.391756
| -2.440694
| 7.93535
| 0.173678
| 2.868935
| 2.524006
| 741.022235
| 16.543606
| 12.273678
| 14.723168
| 10.212892
| 6.604428
| 10.407307
| 4.819359
| 9.793019
| 3.31393
| 8.27729
| 2.293129
| 6.545452
| -0.56
| 67,069.970161
| 17.788563
| 6.512491
| 3.34711
| 133.905214
| 10.053652
| 8.418358
| 0
| 10.023291
| 10.023291
| 0
| 0
| 21.974568
| 4.305216
| 11.336786
| 6.923737
| 12.611123
| 31.804603
| 6.606882
| 21.572457
| 31.383368
| 0
| 9.622005
| 5.138974
| 21.383936
| 33.350949
| 11.629819
| 0
| 0
| 10.455762
| 0
| 0
| 11.336786
| 54.491759
| 24.783445
| 0
| 18.52903
| 14.484725
| 0
| 0
| 0
| 118.8
| 20.046582
| 16.835594
| 0
| 34.156594
| 23.444994
| 0
| 17.481381
| 0
| 6.923737
| 5.316789
| 9.875837
| 54.407332
| 0.69262
| 0
| 8.299161
| 0.462539
| 0
| 1.083856
| 0
| 3.231136
| -6.176643
| 0.636364
| 22
| 3
| 8
| 0
| 1
| 1
| 0
| 1
| 1
| 7
| 2
| 11
| 6
| 0
| 0
| 0
| 2
| -0.3032
| 82.7447
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
|
CCNC1CN(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)CCOC
|
1,290
| 10.249726
| 10.249726
| 0.402778
| -1.406296
| 0.658691
| 152.149
| 144.085
| 152.047344
| 58
| 0
| 0.336714
| -0.479066
| 0.479066
| 0.336714
| 1.272727
| 1.818182
| 2.272727
| 16.399343
| 10.117148
| 2.13511
| -2.027724
| 2.104035
| -2.092645
| 5.733838
| -0.146473
| 2.045606
| 2.851178
| 242.7739
| 8.267585
| 5.766777
| 5.766777
| 5.215214
| 3.173964
| 3.173964
| 2.151458
| 2.151458
| 1.349225
| 1.349225
| 0.777907
| 0.777907
| -1.35
| 335.47939
| 7.753627
| 3.163428
| 1.782314
| 63.911277
| 10.213055
| 0
| 6.103966
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 30.331835
| 5.563451
| 0
| 0
| 15.007592
| 5.969305
| 0
| 0
| 0
| 6.103966
| 0
| 35.895287
| 0
| 0
| 0
| 0
| 0
| 0
| 16.18236
| 4.794537
| 0
| 11.667418
| 30.331835
| 0
| 0
| 0
| 57.53
| 12.073272
| 4.794537
| 0
| 0
| 5.563451
| 0
| 0
| 30.331835
| 0
| 0
| 10.213055
| 0
| 0
| 10.249726
| 17.38367
| 0.402778
| -1.225741
| 8.26253
| -1.406296
| 0
| 0
| 0.125
| 11
| 2
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 2
| 3
| 2
| 0
| 0
| 0
| 1
| 0.8046
| 39.0376
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C(C=C1)C(C(=O)O)O
|
1,291
| 11.504642
| 11.504642
| 0.010998
| -0.153661
| 0.276413
| 361.57
| 322.258
| 361.298079
| 148
| 0
| 0.219791
| -0.394254
| 0.394254
| 0.219791
| 0.846154
| 1.346154
| 1.846154
| 16.252719
| 10.161577
| 2.038644
| -2.092475
| 2.012453
| -2.342275
| 5.756289
| -0.121567
| 2.636756
| 3.500028
| 435.488772
| 19.296836
| 16.829789
| 16.829789
| 12.701907
| 10.204605
| 10.204605
| 6.631871
| 6.631871
| 3.913386
| 3.913386
| 2.334049
| 2.334049
| -1.61
| 416,085.401488
| 24.39
| 19.711279
| 18.724715
| 160.515183
| 10.423316
| 0
| 0
| 5.90718
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 68.373541
| 51.869489
| 12.462662
| 6.606882
| 9.901065
| 5.90718
| 0
| 5.316789
| 0
| 84.097531
| 6.606882
| 48.608161
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 23.66243
| 4.794537
| 0
| 78.055691
| 48.608161
| 0
| 0
| 0
| 49.33
| 0
| 4.794537
| 0
| 18.555903
| 6.420822
| 32.104108
| 25.683286
| 6.923737
| 0
| 60.848687
| 5.106527
| 0
| 0
| 11.504642
| 11.613896
| 0
| 0.016146
| -0.153661
| 27.99897
| 4.020008
| 0
| 0.608696
| 26
| 2
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 3
| 16
| 0
| 0
| 0
| 0
| 5.6291
| 113.0945
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 8
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
|
CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(C)CO
|
1,292
| 11.282871
| 11.282871
| 0.242093
| -2.967415
| 0.729047
| 262.673
| 246.545
| 262.052559
| 90
| 0
| 0.287071
| -0.490877
| 0.490877
| 0.287071
| 1.375
| 2
| 2.5
| 35.671455
| 10.279223
| 2.181128
| -2.175373
| 2.490964
| -2.18512
| 7.842533
| 0.132221
| 2.239209
| 2.433259
| 349.507125
| 12.018662
| 9.428238
| 11.078594
| 7.51015
| 5.144181
| 8.121152
| 3.506451
| 7.052989
| 1.971794
| 2.885549
| 1.19498
| 2.275517
| -0.5
| 3,099.065724
| 13.564516
| 6.288221
| 5.547337
| 100.955045
| 9.26061
| 12.356394
| 0
| 0
| 6.721519
| 0
| 4.565048
| 0
| 0
| 0
| 25.122838
| 29.794379
| 6.664826
| 6.103966
| 13.825658
| 17.962342
| 0
| 0
| 0
| 19.448525
| 13.271708
| 30.331835
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 17.962342
| 19.375674
| 9.088795
| 0
| 13.344559
| 30.331835
| 0
| 0
| 0
| 35.53
| 6.721519
| 4.565048
| 0
| 6.103966
| 13.027704
| 5.749512
| 6.664826
| 0
| 37.255573
| 0
| 20.501433
| 21.987703
| 5.566195
| 0
| 0
| 0
| 0.768572
| 9.421018
| 0.463645
| 0.709534
| 0
| 0.454545
| 16
| 0
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 0
| 5
| 6
| 0
| 0
| 0
| 1
| 3.9223
| 66.4845
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC(COC1=CC=CC=C1)OP(=O)(C)Cl
|
1,293
| 3.653649
| 3.653649
| 0.481389
| 0.481389
| 0.8602
| 237.346
| 218.194
| 237.15175
| 92
| 0
| 0.024297
| -0.313035
| 0.313035
| 0.024297
| 0.833333
| 1.388889
| 1.833333
| 14.941288
| 9.842891
| 2.263754
| -2.24507
| 2.312037
| -2.291385
| 5.341421
| 0.540363
| 2.95417
| 1.983212
| 431.977983
| 12.208896
| 10.549524
| 10.549524
| 8.94949
| 6.782528
| 6.782528
| 5.001884
| 5.001884
| 3.818179
| 3.818179
| 2.973828
| 2.973828
| -1.6
| 33,559.368979
| 11.488138
| 5.363719
| 2.317817
| 108.857239
| 5.316789
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 60.663671
| 30.513303
| 11.959747
| 0
| 0
| 0
| 0
| 5.316789
| 0
| 24.80139
| 6.544756
| 71.790574
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 12.586597
| 0
| 0
| 29.886452
| 60.663671
| 0
| 0
| 0
| 12.03
| 0
| 0
| 0
| 0
| 11.959747
| 6.544756
| 23.968546
| 0
| 0
| 65.980459
| 0
| 0
| 0
| 0
| 3.653649
| 2.839074
| 0.481389
| 22.307512
| 2.564771
| 1.153605
| 0
| 0.294118
| 18
| 1
| 1
| 0
| 1
| 1
| 2
| 0
| 2
| 1
| 1
| 1
| 3
| 0
| 1
| 1
| 3
| 3.5705
| 75.7517
| 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
| 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
|
C1CC(NC1)C(C2=CC=CC=C2)C3=CC=CC=C3
|
1,294
| 13.038193
| 13.038193
| 0.023199
| -3.983736
| 0.781976
| 403.507
| 386.371
| 403.033034
| 136
| 0
| 0.273773
| -0.496687
| 0.496687
| 0.273773
| 1.36
| 2.08
| 2.68
| 32.261322
| 10.123759
| 2.394882
| -2.329868
| 2.414537
| -2.421479
| 7.957995
| 0.414564
| 3.01875
| 2.176546
| 1,014.083352
| 18.405413
| 13.461759
| 15.911248
| 11.679218
| 7.187963
| 10.990842
| 5.432125
| 10.33016
| 3.920769
| 8.812813
| 2.669253
| 6.917133
| -1.66
| 391,450.341751
| 18.140697
| 6.25173
| 3.130011
| 149.867481
| 10.053652
| 14.16787
| 0
| 10.023291
| 10.023291
| 0
| 4.305216
| 21.974568
| 0
| 11.336786
| 6.066367
| 25.246773
| 11.629819
| 25.383781
| 21.572457
| 37.070754
| 0
| 5.316789
| 5.138974
| 14.460199
| 25.007442
| 35.895287
| 0
| 5.749512
| 19.497841
| 5.687386
| 5.749512
| 11.336786
| 37.53782
| 20.046582
| 0
| 11.605292
| 38.750194
| 0
| 0
| 0
| 118.8
| 20.046582
| 16.835594
| 0
| 21.004956
| 28.337135
| 0
| 17.481381
| 31.31314
| 0
| 5.316789
| 9.875837
| 55.543392
| 0.662861
| 0
| 8.189871
| 0.853219
| 0.52399
| 7.64502
| 0
| 0.124795
| -4.709815
| 0.285714
| 25
| 3
| 8
| 0
| 1
| 1
| 1
| 1
| 2
| 7
| 2
| 11
| 4
| 0
| 0
| 0
| 3
| 0.8735
| 95.0187
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
|
CNC1CN(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)C3=CC(=CC=C3)OC
|
1,295
| 10.529219
| 10.529219
| 0.143519
| -1.288938
| 0.565267
| 211.173
| 202.101
| 211.048072
| 80
| 0
| 0.338969
| -0.507041
| 0.507041
| 0.338969
| 1.266667
| 1.866667
| 2.266667
| 16.37116
| 10.046805
| 2.169331
| -2.075354
| 2.215173
| -2.201509
| 5.906519
| -0.138197
| 2.151844
| 3.116084
| 414.963773
| 11.585422
| 7.544889
| 7.544889
| 6.930428
| 3.977786
| 3.977786
| 2.897648
| 2.897648
| 1.877366
| 1.877366
| 1.065543
| 1.065543
| -2.08
| 1,712.868009
| 10.997399
| 3.970811
| 2.232906
| 84.571866
| 21.05325
| 17.354804
| 0
| 0
| 0
| 11.938611
| 4.794537
| 4.794537
| 0
| 0
| 6.066367
| 17.696186
| 0
| 0
| 24.908657
| 11.938611
| 0
| 0
| 5.733667
| 6.041841
| 0
| 29.326004
| 0
| 5.749512
| 5.733667
| 0
| 5.749512
| 0
| 27.258193
| 4.794537
| 0
| 21.963281
| 18.199101
| 0
| 0
| 0
| 120.85
| 23.729963
| 14.695602
| 0
| 11.126903
| 0
| 12.132734
| 6.066367
| 0
| 0
| 0
| 15.946722
| 0
| 0
| 21.036094
| 26.441722
| 5.123234
| -3.044332
| 2.109949
| 0
| 0
| 0
| 0.111111
| 15
| 5
| 6
| 0
| 0
| 0
| 1
| 0
| 1
| 4
| 4
| 6
| 3
| 0
| 0
| 0
| 1
| 0.1748
| 49.6303
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 2
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C1=CC(=C(C=C1C(C(=O)O)N)O)C(=O)O
|
1,296
| 12.566351
| 12.566351
| 0.19563
| -0.398145
| 0.848247
| 340.47
| 320.31
| 340.091535
| 120
| 0
| 0.414792
| -0.496685
| 0.496685
| 0.414792
| 1.5
| 2.227273
| 2.818182
| 32.166397
| 10.134563
| 2.343635
| -2.34388
| 2.388093
| -2.47599
| 7.991621
| 0.121732
| 2.464644
| 2.487998
| 590.150334
| 16.275656
| 13.068492
| 14.779416
| 10.472764
| 6.919137
| 8.760198
| 5.098302
| 6.467185
| 3.144588
| 4.191704
| 2.18994
| 3.250632
| -1.34
| 72,297.85965
| 17.020818
| 7.282198
| 3.520127
| 140.031996
| 9.473726
| 5.749512
| 0
| 0
| 0
| 6.09324
| 4.89991
| 9.786942
| 11.761885
| 12.628789
| 0
| 32.235978
| 11.819221
| 35.674094
| 14.268263
| 46.902404
| 0
| 0
| 4.992405
| 25.993282
| 24.01833
| 18.199101
| 0
| 5.749512
| 9.636773
| 16.16931
| 5.749512
| 24.390674
| 42.401185
| 4.736863
| 0
| 13.847474
| 23.191506
| 0
| 0
| 0
| 51.13
| 6.09324
| 4.794537
| 0
| 12.145807
| 27.920855
| 0
| 0
| 29.837959
| 32.235978
| 17.621194
| 9.473726
| 10.652861
| 6.090398
| 18.676684
| 0.604373
| 1.366397
| 1.35503
| 5.178047
| 1.386494
| 3.653985
| 1.591287
| 0.466667
| 22
| 0
| 5
| 0
| 1
| 1
| 1
| 0
| 1
| 5
| 1
| 7
| 4
| 0
| 0
| 0
| 2
| 3.7516
| 95.341
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)OC(=O)N1C(C(=NC2=C1C=C(C=C2)OC)S)CSC
|
1,297
| 12.719009
| 12.719009
| 0.414815
| -1.339813
| 0.545416
| 217.156
| 209.092
| 217.049884
| 82
| 0
| 0.328054
| -0.480036
| 0.480036
| 0.328054
| 1.666667
| 2.266667
| 2.8
| 19.142225
| 10.298728
| 2.134939
| -2.075355
| 1.875548
| -2.402205
| 5.72409
| -0.138387
| 2.134167
| 3.062635
| 491.744044
| 11.585422
| 7.436294
| 7.436294
| 6.913591
| 3.891927
| 3.891927
| 2.833406
| 2.833406
| 1.678012
| 1.678012
| 0.908325
| 0.908325
| -1.96
| 1,641.174678
| 11.116687
| 4.047909
| 2.49845
| 81.959723
| 10.840195
| 6.041841
| 0
| 5.817221
| 5.559267
| 11.659049
| 19.140153
| 4.794537
| 4.390415
| 0
| 0
| 0
| 0
| 12.7416
| 14.29148
| 5.969305
| 0
| 9.551078
| 5.733667
| 12.586597
| 0
| 32.852149
| 0
| 0
| 16.982678
| 4.390415
| 0
| 0
| 26.668752
| 11.339294
| 5.817221
| 0
| 15.785918
| 0
| 0
| 0
| 118.18
| 35.622134
| 18.774027
| 0
| 0
| 10.763943
| 0
| 0
| 4.983979
| 0
| 0
| 10.840195
| 13.409009
| 0
| 33.703269
| 8.452041
| 3.074617
| -2.499355
| -1.339813
| 0.615046
| -0.414815
| 0
| 0.285714
| 15
| 4
| 7
| 0
| 0
| 0
| 0
| 1
| 1
| 5
| 3
| 8
| 3
| 0
| 0
| 0
| 1
| -1.9124
| 46.8919
| 1
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 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
| 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=C(C(=O)NC(=O)N1CC(C(=O)O)N)F
|
1,298
| 11.205917
| 11.205917
| 0.179615
| -1.205455
| 0.587975
| 325.062
| 316.998
| 324.955954
| 82
| 0
| 0.327938
| -0.480036
| 0.480036
| 0.327938
| 1.666667
| 2.266667
| 2.8
| 126.912704
| 10.299936
| 2.130148
| -2.080018
| 1.933723
| -2.401023
| 14.111908
| -0.138381
| 2.134167
| 3.062635
| 491.744044
| 11.585422
| 7.436294
| 9.593792
| 6.913591
| 3.891927
| 4.970676
| 2.833406
| 3.995597
| 1.678012
| 2.44643
| 0.908325
| 1.379386
| -1.16
| 1,641.174678
| 11.912254
| 4.57283
| 2.89222
| 97.056026
| 10.840195
| 6.041841
| 0
| 0
| 5.559267
| 11.659049
| 19.140153
| 4.794537
| 0
| 0
| 0
| 22.590871
| 6.196844
| 10.114939
| 9.901065
| 28.560176
| 0
| 9.551078
| 5.733667
| 12.586597
| 0
| 30.605111
| 0
| 0
| 16.982678
| 0
| 0
| 22.590871
| 26.668752
| 11.339294
| 3.570182
| 0
| 15.785918
| 0
| 0
| 0
| 118.18
| 23.260156
| 14.383612
| 0
| 6.544756
| 3.570182
| 4.5671
| 6.196844
| 22.590871
| 4.983979
| 0
| 10.840195
| 1.353601
| 1.739026
| 34.693477
| 8.543916
| 4.083151
| -1.205455
| -1.17648
| 1.26838
| -0.179615
| 0
| 0.285714
| 15
| 4
| 7
| 0
| 0
| 0
| 0
| 1
| 1
| 5
| 3
| 8
| 3
| 0
| 0
| 0
| 1
| -1.4469
| 59.6509
| 1
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 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
| 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=C(C(=O)NC(=O)N1CC(C(=O)O)N)I
|
1,299
| 10.805134
| 10.805134
| 0
| -1.057535
| 0.638394
| 252.245
| 239.141
| 252.076239
| 88
| 0
| 1
| -0.549509
| 1
| 0.549509
| 1.166667
| 1.777778
| 2.388889
| null | null | null | null | null | null | null | null | 2.359846
| 0.000002
| 565.967701
| 12.413849
| 10.766197
| 12.766197
| 8.113392
| 5.401389
| 5.401389
| 4.013242
| 4.013242
| 2.925019
| 2.925019
| 1.774692
| 1.774692
| -1.03
| 7,938.521015
| 15.028928
| 6.228916
| 3.046016
| 128.055537
| 14.637928
| 5.749512
| 0
| 0
| 0
| 29.557286
| 0
| 0
| 0
| 0
| 31.189205
| 28.468634
| 11.887211
| 7.109798
| 44.195214
| 16.741754
| 0
| 0
| 0
| 12.841643
| 7.109798
| 41.961654
| 0
| 5.749512
| 39.400676
| 0
| 5.749512
| 0
| 13.079103
| 4.794537
| 0
| 18.405095
| 36.398202
| 0
| 10.772448
| 0
| 49.36
| 11.887211
| 9.901065
| 0
| 29.557286
| 0
| 22.085412
| 0
| 14.033535
| 36.398202
| 0
| 4.736863
| 5.134088
| 0
| 10.805134
| 12.828326
| 0.752469
| -0.863368
| 11.266237
| 0
| 1.625023
| 1.618757
| 0.214286
| 18
| 0
| 3
| 0
| 0
| 0
| 2
| 0
| 2
| 3
| 0
| 4
| 3
| 0
| 0
| 0
| 2
| -1.2942
| 63.922
| 1
| 0
| 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
| 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
|
CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)[O-].[Na+]
|
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