Unnamed: 0
int64 | MaxAbsEStateIndex
float64 | MaxEStateIndex
float64 | MinAbsEStateIndex
float64 | MinEStateIndex
float64 | qed
float64 | MolWt
float64 | HeavyAtomMolWt
float64 | ExactMolWt
float64 | NumValenceElectrons
int64 | NumRadicalElectrons
int64 | MaxPartialCharge
float64 | MinPartialCharge
float64 | MaxAbsPartialCharge
float64 | MinAbsPartialCharge
float64 | FpDensityMorgan1
float64 | FpDensityMorgan2
float64 | FpDensityMorgan3
float64 | BCUT2D_MWHI
float64 | BCUT2D_MWLOW
float64 | BCUT2D_CHGHI
float64 | BCUT2D_CHGLO
float64 | BCUT2D_LOGPHI
float64 | BCUT2D_LOGPLOW
float64 | BCUT2D_MRHI
float64 | BCUT2D_MRLOW
float64 | AvgIpc
float64 | BalabanJ
float64 | BertzCT
float64 | Chi0
float64 | Chi0n
float64 | Chi0v
float64 | Chi1
float64 | Chi1n
float64 | Chi1v
float64 | Chi2n
float64 | Chi2v
float64 | Chi3n
float64 | Chi3v
float64 | Chi4n
float64 | Chi4v
float64 | HallKierAlpha
float64 | Ipc
float64 | Kappa1
float64 | Kappa2
float64 | Kappa3
float64 | LabuteASA
float64 | PEOE_VSA1
float64 | PEOE_VSA10
float64 | PEOE_VSA11
float64 | PEOE_VSA12
float64 | PEOE_VSA13
float64 | PEOE_VSA14
float64 | PEOE_VSA2
float64 | PEOE_VSA3
float64 | PEOE_VSA4
float64 | PEOE_VSA5
float64 | PEOE_VSA6
float64 | PEOE_VSA7
float64 | PEOE_VSA8
float64 | PEOE_VSA9
float64 | SMR_VSA1
float64 | SMR_VSA10
float64 | SMR_VSA2
float64 | SMR_VSA3
float64 | SMR_VSA4
float64 | SMR_VSA5
float64 | SMR_VSA6
float64 | SMR_VSA7
float64 | SMR_VSA8
float64 | SMR_VSA9
float64 | SlogP_VSA1
float64 | SlogP_VSA10
float64 | SlogP_VSA11
float64 | SlogP_VSA12
float64 | SlogP_VSA2
float64 | SlogP_VSA3
float64 | SlogP_VSA4
float64 | SlogP_VSA5
float64 | SlogP_VSA6
float64 | SlogP_VSA7
float64 | SlogP_VSA8
float64 | SlogP_VSA9
float64 | TPSA
float64 | EState_VSA1
float64 | EState_VSA10
float64 | EState_VSA11
float64 | EState_VSA2
float64 | EState_VSA3
float64 | EState_VSA4
float64 | EState_VSA5
float64 | EState_VSA6
float64 | EState_VSA7
float64 | EState_VSA8
float64 | EState_VSA9
float64 | VSA_EState1
float64 | VSA_EState10
float64 | VSA_EState2
float64 | VSA_EState3
float64 | VSA_EState4
float64 | VSA_EState5
float64 | VSA_EState6
float64 | VSA_EState7
float64 | VSA_EState8
float64 | VSA_EState9
float64 | FractionCSP3
float64 | HeavyAtomCount
int64 | NHOHCount
int64 | NOCount
int64 | NumAliphaticCarbocycles
int64 | NumAliphaticHeterocycles
int64 | NumAliphaticRings
int64 | NumAromaticCarbocycles
int64 | NumAromaticHeterocycles
int64 | NumAromaticRings
int64 | NumHAcceptors
int64 | NumHDonors
int64 | NumHeteroatoms
int64 | NumRotatableBonds
int64 | NumSaturatedCarbocycles
int64 | NumSaturatedHeterocycles
int64 | NumSaturatedRings
int64 | RingCount
int64 | MolLogP
float64 | MolMR
float64 | fr_Al_COO
int64 | fr_Al_OH
int64 | fr_Al_OH_noTert
int64 | fr_ArN
int64 | fr_Ar_COO
int64 | fr_Ar_N
int64 | fr_Ar_NH
int64 | fr_Ar_OH
int64 | fr_COO
int64 | fr_COO2
int64 | fr_C_O
int64 | fr_C_O_noCOO
int64 | fr_C_S
int64 | fr_HOCCN
int64 | fr_Imine
int64 | fr_NH0
int64 | fr_NH1
int64 | fr_NH2
int64 | fr_N_O
int64 | fr_Ndealkylation1
int64 | fr_Ndealkylation2
int64 | fr_Nhpyrrole
int64 | fr_SH
int64 | fr_aldehyde
int64 | fr_alkyl_carbamate
int64 | fr_alkyl_halide
int64 | fr_allylic_oxid
int64 | fr_amide
int64 | fr_amidine
int64 | fr_aniline
int64 | fr_aryl_methyl
int64 | fr_azide
int64 | fr_azo
int64 | fr_barbitur
int64 | fr_benzene
int64 | fr_benzodiazepine
int64 | fr_bicyclic
int64 | fr_diazo
int64 | fr_dihydropyridine
int64 | fr_epoxide
int64 | fr_ester
int64 | fr_ether
int64 | fr_furan
int64 | fr_guanido
int64 | fr_halogen
int64 | fr_hdrzine
int64 | fr_hdrzone
int64 | fr_imidazole
int64 | fr_imide
int64 | fr_isocyan
int64 | fr_isothiocyan
int64 | fr_ketone
int64 | fr_ketone_Topliss
int64 | fr_lactam
int64 | fr_lactone
int64 | fr_methoxy
int64 | fr_morpholine
int64 | fr_nitrile
int64 | fr_nitro
int64 | fr_nitro_arom
int64 | fr_nitro_arom_nonortho
int64 | fr_nitroso
int64 | fr_oxazole
int64 | fr_oxime
int64 | fr_para_hydroxylation
int64 | fr_phenol
int64 | fr_phenol_noOrthoHbond
int64 | fr_phos_acid
int64 | fr_phos_ester
int64 | fr_piperdine
int64 | fr_piperzine
int64 | fr_priamide
int64 | fr_prisulfonamd
int64 | fr_pyridine
int64 | fr_quatN
int64 | fr_sulfide
int64 | fr_sulfonamd
int64 | fr_sulfone
int64 | fr_term_acetylene
int64 | fr_tetrazole
int64 | fr_thiazole
int64 | fr_thiocyan
int64 | fr_thiophene
int64 | fr_unbrch_alkane
int64 | fr_urea
int64 | SMILE
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
2,600
| 11.055467
| 11.055467
| 0.258386
| -0.669433
| 0.336108
| 222.2
| 212.12
| 222.064057
| 84
| 0
| 0.274155
| -0.288368
| 0.288368
| 0.274155
| 1.1875
| 1.9375
| 2.5625
| 16.469668
| 10.106569
| 2.025384
| -1.992111
| 2.064086
| -2.180086
| 5.945017
| -0.12363
| 2.347702
| 2.864298
| 428.582135
| 11.966255
| 8.175025
| 8.175025
| 7.668234
| 4.337513
| 4.337513
| 2.875778
| 2.875778
| 1.787713
| 1.787713
| 1.057308
| 1.057308
| -2.18
| 4,023.960994
| 11.892359
| 5.64037
| 3.19235
| 91.120882
| 0
| 0
| 0
| 0
| 11.814359
| 0
| 20.00358
| 10.960193
| 0
| 0
| 12.132734
| 23.772206
| 11.639472
| 0
| 20.00358
| 17.89038
| 0
| 10.960193
| 0
| 0
| 0
| 41.468391
| 0
| 0
| 10.960193
| 0
| 0
| 0
| 22.228866
| 4.794537
| 0
| 15.92144
| 30.341488
| 0
| 6.07602
| 0
| 98.66
| 11.814359
| 9.589074
| 0
| 5.563451
| 5.563451
| 6.07602
| 29.168947
| 12.132734
| 0
| 0
| 10.414506
| 0
| 0
| 21.748365
| 16.666266
| 3.787016
| -1.3066
| 6.248136
| 2.523484
| 0
| 0
| 0
| 16
| 4
| 6
| 0
| 0
| 0
| 1
| 0
| 1
| 4
| 4
| 6
| 3
| 0
| 0
| 0
| 1
| 0.3242
| 54.6579
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CC(=C1)C(=O)NO)C=CC(=O)NO
|
2,601
| 8.389278
| 8.389278
| 0.231504
| -0.231504
| 0.592743
| 204.62
| 199.58
| 204.020274
| 68
| 0
| 0.236723
| -0.27646
| 0.27646
| 0.236723
| 1.357143
| 2.071429
| 2.642857
| 35.495691
| 10.312716
| 1.939171
| -1.98217
| 2.139883
| -1.953523
| 6.303795
| 1.337559
| 2.193891
| 2.772783
| 422.860556
| 10.388905
| 7.029006
| 7.784935
| 6.75755
| 3.654777
| 4.032741
| 2.306168
| 2.742604
| 1.333225
| 1.568323
| 0.753478
| 0.943766
| -2.04
| 1,518.1725
| 10.043612
| 4.858095
| 2.779865
| 86.029976
| 0
| 12.138443
| 0
| 5.711685
| 0
| 0
| 5.425791
| 0
| 15.625191
| 0
| 17.667307
| 18.199101
| 5.022633
| 5.687386
| 0
| 23.000011
| 10.523783
| 0
| 5.101408
| 0
| 5.425791
| 29.288102
| 0
| 12.138443
| 5.425791
| 5.687386
| 0
| 11.60094
| 5.711685
| 0
| 22.662226
| 0
| 29.366876
| 5.022633
| 0
| 0
| 71.97
| 0
| 0
| 0
| 5.711685
| 10.71002
| 0
| 0
| 36.403911
| 0
| 10.527199
| 22.124723
| 0
| 5.709428
| 0
| 20.892567
| 2.939885
| 0
| 10.069232
| 0
| 0
| 0
| 0
| 14
| 1
| 4
| 0
| 0
| 0
| 1
| 0
| 1
| 4
| 1
| 5
| 2
| 0
| 0
| 0
| 1
| 2.15506
| 53.7357
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 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
| 1
| 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
|
C1=CC(=CC(=C1)Cl)NN=C(C#N)C#N
|
2,602
| 10.942324
| 10.942324
| 0.207755
| -1.166212
| 0.660384
| 268.316
| 252.188
| 268.121178
| 102
| 0
| 0.345962
| -0.477115
| 0.477115
| 0.345962
| 1.25
| 1.85
| 2.35
| 16.365771
| 9.895139
| 2.235609
| -2.366904
| 2.359414
| -2.340096
| 5.962098
| -0.131598
| 2.447502
| 2.077975
| 609.362337
| 14.11252
| 11.224581
| 11.224581
| 9.685872
| 6.946558
| 6.946558
| 5.356882
| 5.356882
| 4.016505
| 4.016505
| 3.222285
| 3.222285
| -2.28
| 46,757.074659
| 12.738622
| 5.009247
| 2.158985
| 117.487728
| 10.006437
| 11.642326
| 0
| 0
| 0
| 5.969305
| 0
| 4.794537
| 5.261892
| 0
| 0
| 60.582395
| 18.776899
| 0
| 9.901065
| 17.732712
| 5.261892
| 0
| 0
| 25.683286
| 17.989423
| 34.396193
| 0
| 6.069221
| 4.89991
| 5.687386
| 0
| 0
| 24.165345
| 17.63618
| 11.331113
| 29.531998
| 17.705839
| 0
| 6.07602
| 0
| 64.33
| 5.969305
| 4.794537
| 0
| 5.573105
| 0
| 44.336251
| 22.890309
| 6.069221
| 12.132734
| 4.89991
| 10.368419
| 0
| 0
| 13.380381
| 17.822275
| 4.569736
| -1.166212
| 5.818012
| 5.838193
| 2.237614
| 0
| 0.375
| 20
| 1
| 4
| 0
| 2
| 2
| 1
| 0
| 1
| 3
| 1
| 4
| 2
| 0
| 0
| 0
| 3
| 2.37698
| 76.5228
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 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
|
C1CC2=CC(=CC3=C2N(C1)CCC3)C=C(C#N)C(=O)O
|
2,603
| 13.229212
| 13.229212
| 0.003527
| -0.952175
| 0.551923
| 386.491
| 360.283
| 386.188195
| 148
| 0
| 0.335201
| -0.477639
| 0.477639
| 0.335201
| 0.689655
| 1.172414
| 1.793103
| 16.365583
| 9.626268
| 2.368121
| -2.415635
| 2.455767
| -2.336084
| 6.106943
| 0.069653
| 2.695382
| 1.750099
| 1,151.827225
| 20.974327
| 17.374076
| 17.374076
| 13.582154
| 10.053063
| 10.053063
| 9.439116
| 9.439116
| 6.46439
| 6.46439
| 4.416587
| 4.416587
| -2.94
| 2,783,248.922085
| 19.379623
| 6.55041
| 3.351134
| 170.93103
| 5.106527
| 0
| 5.783245
| 0
| 0
| 5.969305
| 4.794537
| 4.794537
| 0
| 0
| 58.026784
| 69.836444
| 11.126903
| 5.563451
| 14.695602
| 22.524999
| 0
| 0
| 0
| 51.366573
| 0
| 82.414561
| 0
| 0
| 0
| 0
| 0
| 0
| 16.859078
| 10.829981
| 0
| 77.942924
| 54.597304
| 0
| 10.772448
| 0
| 54.37
| 5.969305
| 9.589074
| 0
| 22.176677
| 11.126903
| 23.614092
| 11.126903
| 24.265468
| 18.199101
| 39.827683
| 5.106527
| 0
| 0
| 24.395504
| 10.833592
| 4.353402
| -0.955702
| 16.566482
| 2.245861
| 9.060861
| 0
| 0.307692
| 29
| 1
| 3
| 1
| 0
| 1
| 3
| 0
| 3
| 2
| 1
| 3
| 3
| 0
| 0
| 0
| 4
| 6.118
| 116.0678
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 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
| 0
| 0
| 0
|
CC1(CCC(C2=C1C=CC(=C2)C(=O)C3=CC4=C(C=C3)C=C(C=C4)C(=O)O)(C)C)C
|
2,604
| 11.125324
| 11.125324
| 0.040722
| -0.280278
| 0.440415
| 166.18
| 156.1
| 166.074228
| 64
| 0
| 0.313088
| -0.452195
| 0.452195
| 0.313088
| 1.916667
| 2.75
| 3.333333
| 16.533117
| 10.119357
| 2.197789
| -2.154205
| 2.009981
| -2.34564
| 5.743902
| -0.146004
| 2.154522
| 2.321128
| 229.702584
| 8.811555
| 6.617081
| 6.617081
| 5.842535
| 3.660979
| 3.660979
| 2.411254
| 2.411254
| 1.503715
| 1.503715
| 0.892524
| 0.892524
| -1.5
| 646.356737
| 8.595238
| 4.3928
| 2.274078
| 71.007492
| 10.053652
| 0
| 6.606882
| 0
| 0
| 5.969305
| 9.786942
| 0
| 0
| 6.42335
| 5.920434
| 0
| 6.544756
| 18.801198
| 9.5314
| 12.307841
| 0
| 5.316789
| 10.910311
| 0
| 19.696395
| 0
| 0
| 12.343784
| 5.316789
| 0
| 0
| 0
| 32.004235
| 9.5314
| 18.26169
| 0
| 4.992405
| 0
| 0
| 0
| 50.69
| 0
| 4.794537
| 0
| 18.494093
| 13.089513
| 0
| 0
| 6.338535
| 0
| 16.229628
| 11.160213
| 4.741713
| 0
| 15.024394
| 2.847998
| 0
| 1.764182
| 0
| 6.522152
| 1.099561
| 0
| 0.5
| 12
| 1
| 4
| 0
| 1
| 1
| 0
| 0
| 0
| 4
| 1
| 4
| 2
| 0
| 0
| 0
| 1
| -0.5895
| 44.6437
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
C#CCOC(=O)C1CNC=NC1
|
2,605
| 12.172156
| 12.172156
| 0.099493
| -0.099493
| 0.645274
| 294.741
| 283.653
| 294.055991
| 102
| 0
| 0.255888
| -0.345101
| 0.345101
| 0.255888
| 1
| 1.761905
| 2.666667
| 35.495697
| 10.036135
| 2.237654
| -1.978166
| 2.354426
| -2.029531
| 6.374708
| -0.110325
| 2.974269
| 1.948433
| 908.049037
| 14.396977
| 10.982365
| 11.738294
| 10.237183
| 6.625157
| 7.003122
| 4.955962
| 5.333926
| 3.696856
| 3.994947
| 2.698482
| 2.956637
| -2.52
| 133,877.775674
| 12.238164
| 4.500117
| 1.858069
| 125.793365
| 10.300767
| 5.15311
| 0
| 0
| 5.90718
| 0
| 4.794537
| 0
| 0
| 0
| 47.999142
| 18.208754
| 33.290319
| 0
| 4.794537
| 45.747555
| 0
| 4.983979
| 0
| 0
| 5.316789
| 64.810949
| 0
| 0
| 5.316789
| 5.687386
| 0
| 11.60094
| 10.891158
| 4.794537
| 0
| 11.126903
| 48.530937
| 5.15311
| 22.55205
| 0
| 44.89
| 0
| 4.794537
| 0
| 5.90718
| 10.726214
| 27.717214
| 0
| 0
| 54.606957
| 10.300767
| 11.60094
| 0
| 6.289021
| 15.301103
| 4.416048
| 4.181458
| -0.099493
| 15.50677
| 1.849537
| 0
| 0
| 0
| 21
| 2
| 3
| 0
| 1
| 1
| 2
| 1
| 3
| 1
| 2
| 4
| 1
| 0
| 0
| 0
| 4
| 4.314
| 86.2514
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 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
| 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)C(=CC3=C(NC4=CC=CC=C43)Cl)C(=O)N2
|
2,606
| 11.067373
| 11.067373
| 0.051159
| -3.672558
| 0.739718
| 265.298
| 254.21
| 265.063346
| 94
| 0
| 0.237548
| -0.383534
| 0.383534
| 0.237548
| 1.111111
| 1.777778
| 2.333333
| 32.233116
| 10.293404
| 2.06314
| -2.057321
| 2.168195
| -2.113526
| 7.887599
| 0.597588
| 2.282458
| 2.211327
| 654.223186
| 13.173362
| 9.237974
| 10.054471
| 8.448508
| 4.924164
| 6.470483
| 3.522499
| 5.083922
| 2.143485
| 3.072717
| 1.316538
| 1.831977
| -2.19
| 10,134.114397
| 12.271752
| 4.588692
| 2.930151
| 103.918213
| 11.050456
| 17.963046
| 0
| 10.023291
| 0
| 0
| 0
| 23.524728
| 0
| 0
| 0
| 24.265468
| 11.753753
| 4.895483
| 8.417797
| 27.346403
| 0
| 9.967957
| 5.138974
| 4.895483
| 11.050456
| 36.659155
| 0
| 0
| 16.18943
| 17.323112
| 0
| 0
| 18.385754
| 10.023291
| 0
| 0
| 41.554639
| 0
| 0
| 0
| 123.99
| 10.023291
| 8.417797
| 0
| 4.895483
| 17.323112
| 0
| 18.460054
| 18.199101
| 0
| 15.284746
| 10.872641
| 22.134746
| 0
| 7.770717
| 7.950586
| 6.17363
| 0.860659
| 7.535812
| 1.32974
| 0
| -3.672558
| 0
| 18
| 5
| 7
| 0
| 0
| 0
| 1
| 1
| 2
| 6
| 3
| 8
| 3
| 0
| 0
| 0
| 2
| 0.4498
| 67.5423
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CC=C1NC2=NC=NC(=C2)N)S(=O)(=O)N
|
2,607
| 12.275955
| 12.275955
| 0.113762
| -1.259802
| 0.672381
| 367.814
| 353.702
| 367.039355
| 126
| 0
| 0.353399
| -0.476529
| 0.476529
| 0.353399
| 1.375
| 2.041667
| 2.666667
| 35.495707
| 10.024614
| 2.53879
| -2.484919
| 2.408929
| -2.70482
| 7.999075
| -0.150361
| 2.585086
| 1.714485
| 739.494529
| 17.430357
| 12.308644
| 13.88107
| 11.413591
| 7.090356
| 8.517075
| 5.343079
| 6.904315
| 3.863284
| 5.614236
| 2.636845
| 4.186797
| -2.03
| 232,419.899411
| 16.814767
| 6.463588
| 2.766199
| 146.36938
| 16.156983
| 23.154594
| 0
| 5.90718
| 5.90718
| 5.969305
| 14.488984
| 4.794537
| 0
| 11.761885
| 41.932775
| 5.563451
| 5.752854
| 5.032286
| 19.490139
| 41.14649
| 0
| 10.216698
| 5.733667
| 17.457554
| 5.752854
| 46.624612
| 0
| 0
| 11.050456
| 0
| 0
| 23.362825
| 44.958669
| 14.383612
| 0
| 11.605292
| 41.061161
| 0
| 0
| 0
| 112.73
| 35.241219
| 19.490139
| 0
| 16.482179
| 5.563451
| 4.89991
| 11.761885
| 24.265468
| 6.066367
| 5.316789
| 17.334607
| 0
| 7.19769
| 36.906313
| 11.429902
| 6.317976
| -1.979195
| 7.071759
| 0
| 0
| 0
| 0.266667
| 24
| 4
| 7
| 0
| 2
| 2
| 1
| 0
| 1
| 5
| 3
| 9
| 4
| 0
| 1
| 1
| 3
| 0.6213
| 88.9079
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)Cl
|
2,608
| 12.324446
| 12.324446
| 0.011961
| -1.151184
| 0.559704
| 363.395
| 346.259
| 363.088892
| 132
| 0
| 0.352115
| -0.507967
| 0.507967
| 0.352115
| 1.36
| 2
| 2.6
| 32.166637
| 10.012025
| 2.534364
| -2.489532
| 2.397406
| -2.705384
| 7.998328
| -0.150444
| 2.584811
| 1.706859
| 776.479796
| 18.3006
| 13.300543
| 14.117039
| 11.807438
| 7.535664
| 8.584419
| 5.899359
| 7.004352
| 4.193883
| 5.618068
| 2.851405
| 4.144161
| -2.52
| 328,694.869696
| 17.307807
| 6.413499
| 2.959542
| 147.225289
| 21.263511
| 28.904106
| 0
| 5.90718
| 5.90718
| 5.969305
| 14.488984
| 4.794537
| 0
| 11.761885
| 12.132734
| 30.193027
| 5.752854
| 0
| 24.596666
| 29.54555
| 0
| 10.216698
| 5.733667
| 24.381292
| 5.752854
| 41.099064
| 0
| 5.749512
| 11.050456
| 0
| 5.749512
| 11.761885
| 50.065197
| 14.383612
| 0
| 18.52903
| 35.535612
| 0
| 0
| 0
| 132.96
| 35.241219
| 24.596666
| 0
| 11.446551
| 16.88941
| 0
| 40.927263
| 6.923737
| 0
| 5.316789
| 5.733667
| 0
| 1.400842
| 37.218783
| 20.717921
| 7.001585
| -1.607011
| 4.094672
| 0
| 1.673209
| 0
| 0.3125
| 25
| 5
| 8
| 0
| 2
| 2
| 1
| 0
| 1
| 6
| 4
| 9
| 4
| 0
| 1
| 1
| 3
| 0.1505
| 90.3937
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)SC1)C(=O)O
|
2,609
| 12.642948
| 12.642948
| 0.03598
| -1.11709
| 0.542038
| 416.504
| 398.36
| 416.073324
| 144
| 0
| 0.352382
| -0.476558
| 0.476558
| 0.352382
| 1.25
| 2.035714
| 2.714286
| 32.16668
| 10.02137
| 2.540005
| -2.487281
| 2.399456
| -2.704499
| 7.998349
| -0.688604
| 3.189809
| 1.488208
| 943.353049
| 19.672998
| 14.777705
| 16.410698
| 13.541714
| 8.701793
| 10.630201
| 6.516271
| 8.653509
| 4.631934
| 6.847955
| 3.360845
| 5.399563
| -2.65
| 3,023,390.075485
| 18.701213
| 7.764647
| 3.546297
| 169.218242
| 10.423316
| 17.112753
| 18.938444
| 5.90718
| 5.90718
| 5.969305
| 14.488984
| 9.361637
| 0
| 23.098671
| 12.132734
| 11.44643
| 28.335839
| 6.420822
| 24.057239
| 40.882336
| 0
| 10.216698
| 0
| 24.381292
| 5.752854
| 64.252876
| 0
| 0
| 9.883888
| 0
| 0
| 23.098671
| 44.958669
| 27.34919
| 0
| 4.877147
| 59.375729
| 0
| 0
| 0
| 90.59
| 12.011146
| 19.490139
| 0
| 29.306093
| 17.870715
| 4.877147
| 27.998581
| 0
| 52.672685
| 5.316789
| 0
| 1.878678
| 2.965852
| 38.988934
| 13.987841
| 0.718075
| -1.221566
| 8.680949
| 3.930426
| 0.404144
| 0
| 0.263158
| 28
| 2
| 7
| 0
| 2
| 2
| 0
| 2
| 2
| 5
| 2
| 9
| 6
| 0
| 1
| 1
| 4
| 1.0169
| 104.3445
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
|
C1C(=C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CS3)C(=O)O)C[N+]4=CC=CC=C4
|
2,610
| 12.427691
| 12.427691
| 0.163189
| -1.255404
| 0.534481
| 396.446
| 380.318
| 396.044978
| 138
| 0
| 0.352261
| -0.476559
| 0.476559
| 0.352261
| 1.423077
| 2.192308
| 2.807692
| 32.16668
| 10.02496
| 2.537194
| -2.489517
| 2.399354
| -2.703343
| 7.998375
| -0.150523
| 3.090277
| 1.691538
| 788.670447
| 18.844571
| 13.760237
| 15.39323
| 12.379918
| 7.732758
| 9.661166
| 5.748702
| 7.88594
| 3.930856
| 6.146877
| 2.778977
| 4.80974
| -2.33
| 697,024.439176
| 18.460759
| 7.502018
| 3.606102
| 156.73648
| 15.160179
| 23.719635
| 0
| 5.90718
| 5.90718
| 11.938611
| 19.283521
| 4.794537
| 0
| 23.098671
| 6.066367
| 11.44643
| 23.126843
| 6.420822
| 29.021539
| 46.851641
| 0
| 10.216698
| 0
| 24.760272
| 12.359736
| 33.660088
| 0
| 0
| 5.316789
| 0
| 0
| 23.098671
| 57.534856
| 30.335833
| 0
| 11.800884
| 28.782941
| 0
| 0
| 0
| 113.01
| 29.261504
| 24.284676
| 0
| 24.631923
| 11.325958
| 9.777057
| 30.022408
| 0
| 17.512797
| 5.316789
| 4.736863
| 4.874784
| 2.788077
| 49.155327
| 13.543659
| 0.203165
| -2.226898
| 2.924041
| 0.178732
| 1.059113
| 0
| 0.375
| 26
| 2
| 8
| 0
| 2
| 2
| 0
| 1
| 1
| 7
| 2
| 10
| 6
| 0
| 1
| 1
| 3
| 0.5923
| 94.3405
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 4
| 3
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
|
CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CC3=CC=CS3)SC1)C(=O)O
|
2,611
| 12.685743
| 12.685743
| 0.189366
| -1.458855
| 0.365463
| 461.505
| 444.369
| 461.070733
| 162
| 0
| 0.253709
| -0.543195
| 0.543195
| 0.253709
| 1.387097
| 2.129032
| 2.774194
| 32.167942
| 10.017514
| 2.52674
| -2.505334
| 2.409212
| -2.710572
| 8.005478
| -0.301281
| 3.191006
| 1.461085
| 1,058.719586
| 22.120591
| 16.165787
| 17.79878
| 14.879918
| 9.147536
| 11.181889
| 6.822646
| 8.870137
| 4.858772
| 7.295277
| 3.296856
| 5.631778
| -2.9
| 11,036,106.906826
| 21.336546
| 8.686573
| 4.028606
| 184.413982
| 20.324381
| 11.415714
| 6.103966
| 5.156436
| 11.814359
| 0
| 14.488984
| 4.681803
| 0
| 16.860567
| 42.09372
| 21.563326
| 18.553379
| 11.666345
| 24.596666
| 41.307435
| 0
| 30.423953
| 7.047672
| 22.676117
| 11.505707
| 47.165431
| 0
| 0
| 10.423316
| 0
| 0
| 23.52377
| 70.918778
| 21.431284
| 0
| 11.667418
| 46.758416
| 0
| 0
| 0
| 153.37
| 35.303345
| 24.596666
| 0
| 11.449893
| 22.045846
| 4.89991
| 28.205573
| 37.379507
| 0
| 20.842241
| 0
| 1.459408
| 2.579682
| 38.021154
| 35.560267
| 0.717596
| -2.137766
| 7.398962
| -1.430779
| 0
| 1.664811
| 0.333333
| 31
| 2
| 11
| 0
| 2
| 2
| 1
| 1
| 2
| 11
| 2
| 13
| 7
| 0
| 1
| 1
| 4
| -1.5603
| 107.9795
| 1
| 1
| 1
| 0
| 0
| 4
| 0
| 0
| 1
| 1
| 3
| 3
| 0
| 0
| 0
| 5
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 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
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
|
CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(C4=CC=CC=C4)O)SC2)C(=O)[O-]
|
2,612
| 12.713521
| 12.713521
| 0.078255
| -1.418433
| 0.371888
| 462.513
| 444.369
| 462.07801
| 162
| 0
| 0.352159
| -0.476561
| 0.476561
| 0.352159
| 1.354839
| 2.096774
| 2.741935
| 32.167942
| 10.017514
| 2.539775
| -2.491709
| 2.411676
| -2.704848
| 8.00548
| -0.151373
| 3.191006
| 1.461085
| 1,058.719586
| 22.120591
| 16.204752
| 17.837745
| 14.879918
| 9.167019
| 11.201372
| 6.840341
| 8.887832
| 4.867999
| 7.304504
| 3.308437
| 5.643359
| -2.9
| 11,036,106.906826
| 21.336546
| 8.686573
| 4.028606
| 184.413982
| 15.529843
| 17.112753
| 6.103966
| 5.156436
| 11.814359
| 5.969305
| 14.488984
| 9.47634
| 0
| 16.860567
| 42.09372
| 21.563326
| 18.553379
| 0
| 24.596666
| 41.307435
| 0
| 30.423953
| 7.047672
| 22.676117
| 11.505707
| 47.165431
| 0
| 0
| 5.316789
| 0
| 0
| 23.52377
| 76.025305
| 21.431284
| 0
| 11.667418
| 46.758416
| 0
| 0
| 0
| 150.54
| 35.303345
| 24.596666
| 0
| 5.697039
| 27.7987
| 0
| 33.105483
| 37.379507
| 0
| 20.842241
| 0
| 1.475033
| 2.635237
| 38.234888
| 33.617311
| 0.901207
| -1.752141
| 7.463074
| -1.418433
| 0
| 1.677156
| 0.333333
| 31
| 3
| 11
| 0
| 2
| 2
| 1
| 1
| 2
| 10
| 3
| 13
| 7
| 0
| 1
| 1
| 4
| -0.2256
| 110.6083
| 1
| 1
| 1
| 0
| 0
| 4
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 5
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 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
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
|
CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(C4=CC=CC=C4)O)SC2)C(=O)O
|
2,613
| 12.842666
| 12.842666
| 0.096641
| -1.225401
| 0.27597
| 490.523
| 472.379
| 490.072924
| 172
| 0
| 0.352159
| -0.476561
| 0.476561
| 0.352159
| 1.393939
| 2.151515
| 2.787879
| 32.167942
| 10.016694
| 2.541553
| -2.491937
| 2.412605
| -2.705228
| 8.005483
| -0.153544
| 3.232288
| 1.481728
| 1,122.986246
| 23.534805
| 17.151386
| 18.784379
| 15.917923
| 9.615927
| 11.65028
| 7.050152
| 9.097643
| 5.036432
| 7.472938
| 3.493613
| 5.828535
| -3.39
| 29,518,387.992167
| 22.79148
| 9.621755
| 4.431857
| 195.259757
| 15.160179
| 17.112753
| 0
| 11.260403
| 18.28658
| 5.969305
| 19.283521
| 9.47634
| 0
| 16.860567
| 42.09372
| 15.999875
| 24.116831
| 0
| 29.021539
| 47.779656
| 0
| 30.423953
| 7.047672
| 22.676117
| 11.505707
| 47.165431
| 0
| 0
| 5.316789
| 0
| 0
| 23.52377
| 77.390999
| 30.962684
| 0
| 11.667418
| 46.758416
| 0
| 0
| 0
| 156.61
| 35.303345
| 24.284676
| 0
| 12.16926
| 27.7987
| 0
| 33.105483
| 37.379507
| 0
| 20.842241
| 4.736863
| 6.402939
| 2.608799
| 49.683831
| 23.443515
| 0.909885
| -1.785205
| 7.45087
| -1.221674
| 0.169992
| 1.67038
| 0.315789
| 33
| 2
| 12
| 0
| 2
| 2
| 1
| 1
| 2
| 11
| 2
| 14
| 9
| 0
| 1
| 1
| 4
| -0.0449
| 115.5385
| 1
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 1
| 1
| 4
| 3
| 0
| 0
| 0
| 5
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
|
CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(C4=CC=CC=C4)OC=O)SC2)C(=O)O
|
2,614
| 12.481827
| 12.481827
| 0.129473
| -1.26498
| 0.36564
| 423.472
| 406.336
| 423.055877
| 148
| 0
| 0.352261
| -0.476559
| 0.476559
| 0.352261
| 1.392857
| 2.107143
| 2.75
| 32.16781
| 10.028386
| 2.537147
| -2.489424
| 2.399709
| -2.703822
| 8.000207
| -0.150351
| 2.681577
| 1.620086
| 844.554289
| 20.258784
| 14.784801
| 16.417794
| 13.379918
| 8.23725
| 10.271604
| 5.964153
| 8.1179
| 4.035634
| 6.387293
| 2.781545
| 4.804079
| -2.53
| 1,545,832.827935
| 20.210617
| 8.652187
| 4.304246
| 168.438874
| 15.160179
| 23.719635
| 0
| 5.90718
| 5.90718
| 11.938611
| 24.2675
| 4.794537
| 0
| 23.52377
| 0
| 12.132734
| 35.538866
| 5.752854
| 29.021539
| 47.27674
| 0
| 15.200677
| 0
| 23.234934
| 18.112589
| 35.796565
| 0
| 0
| 5.316789
| 0
| 0
| 23.52377
| 68.271689
| 23.915012
| 0
| 6.923737
| 40.692049
| 0
| 0
| 0
| 125.9
| 29.261504
| 24.284676
| 0
| 23.963955
| 11.325958
| 9.795393
| 30.447507
| 24.526421
| 0
| 10.300767
| 4.736863
| 4.881676
| 2.640163
| 53.223581
| 11.675564
| 0.182388
| -2.175414
| 2.777423
| 3.24883
| 1.045789
| 0
| 0.352941
| 28
| 2
| 9
| 0
| 2
| 2
| 0
| 1
| 1
| 8
| 2
| 11
| 7
| 0
| 1
| 1
| 3
| 0.4754
| 101.2785
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 4
| 3
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CSC3=CC=NC=C3)SC1)C(=O)O
|
2,615
| 12.5703
| 12.5703
| 0.126424
| -1.410962
| 0.365826
| 453.511
| 440.407
| 453.022737
| 152
| 0
| 0.253254
| -0.543195
| 0.543195
| 0.253254
| 1.413793
| 2.241379
| 2.896552
| 32.194712
| 10.030577
| 2.522923
| -2.504105
| 2.410385
| -2.709626
| 8.014502
| -0.301278
| 3.345806
| 1.437412
| 990.913744
| 20.543241
| 14.841604
| 17.291094
| 13.935561
| 8.248517
| 11.099367
| 6.077678
| 9.586782
| 4.131501
| 7.529419
| 2.887304
| 6.187857
| -2.52
| 4,550,942.278741
| 19.781621
| 8.076872
| 3.970578
| 175.667861
| 15.217853
| 29.295414
| 4.339656
| 5.90718
| 5.90718
| 0
| 14.488984
| 4.681803
| 0
| 27.05793
| 23.098671
| 22.923612
| 11.505707
| 11.666345
| 19.490139
| 52.644221
| 0
| 40.621317
| 0
| 29.223863
| 11.505707
| 22.605088
| 0
| 0
| 10.423316
| 0
| 0
| 34.860556
| 76.009614
| 20.928368
| 6.923737
| 5.007624
| 21.93712
| 0
| 0
| 0
| 158.92
| 29.199378
| 19.490139
| 0
| 12.241796
| 17.078812
| 9.347279
| 50.769589
| 0
| 6.923737
| 31.039604
| 0
| 1.948016
| 4.171712
| 37.605559
| 33.058545
| 0.453131
| -1.574612
| -0.807087
| 1.28193
| 1.69614
| 0
| 0.428571
| 29
| 1
| 12
| 0
| 2
| 2
| 0
| 2
| 2
| 13
| 1
| 15
| 7
| 0
| 1
| 1
| 4
| -1.97078
| 100.2427
| 1
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 1
| 1
| 3
| 3
| 0
| 0
| 0
| 7
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
|
CC1=NN=C(S1)SCC2=C(N3C(C(C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)[O-]
|
2,616
| 12.598077
| 12.598077
| 0.015313
| -1.160962
| 0.40519
| 454.519
| 440.407
| 454.030014
| 152
| 0
| 0.352158
| -0.476561
| 0.476561
| 0.352158
| 1.413793
| 2.241379
| 2.896552
| 32.194712
| 10.030577
| 2.53635
| -2.490297
| 2.412819
| -2.703842
| 8.014503
| -0.150373
| 3.345806
| 1.437412
| 990.913744
| 20.543241
| 14.88057
| 17.330059
| 13.935561
| 8.268
| 11.11885
| 6.095373
| 9.604477
| 4.140728
| 7.538646
| 2.898886
| 6.199439
| -2.52
| 4,550,942.278741
| 19.781621
| 8.076872
| 3.970578
| 175.667861
| 10.423316
| 34.992453
| 4.339656
| 5.90718
| 5.90718
| 5.969305
| 14.488984
| 9.47634
| 0
| 27.05793
| 23.098671
| 22.923612
| 11.505707
| 0
| 19.490139
| 52.644221
| 0
| 40.621317
| 0
| 29.223863
| 11.505707
| 22.605088
| 0
| 0
| 5.316789
| 0
| 0
| 34.860556
| 81.116141
| 20.928368
| 6.923737
| 5.007624
| 21.93712
| 0
| 0
| 0
| 156.09
| 29.199378
| 19.490139
| 0
| 12.241796
| 17.078812
| 9.347279
| 50.769589
| 0
| 6.923737
| 31.039604
| 0
| 1.978425
| 4.242892
| 37.819293
| 31.125597
| 0.626743
| -1.188987
| -0.779309
| 1.290194
| 1.718486
| 0
| 0.428571
| 29
| 2
| 12
| 0
| 2
| 2
| 0
| 2
| 2
| 12
| 2
| 15
| 7
| 0
| 1
| 1
| 4
| -0.63608
| 102.8715
| 1
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 7
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
|
CC1=NN=C(S1)SCC2=C(N3C(C(C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)O
|
2,617
| 13.419508
| 13.419508
| 0.102642
| -2.008888
| 0.088685
| 627.662
| 598.43
| 627.152966
| 228
| 0
| 0.352162
| -0.476561
| 0.476561
| 0.352162
| 1.238095
| 1.952381
| 2.52381
| 32.167944
| 9.971342
| 2.666167
| -2.556248
| 2.468623
| -2.813706
| 8.005751
| -0.192769
| 3.372717
| 1.492132
| 1,352.086051
| 30.929992
| 22.966742
| 24.599735
| 19.871153
| 12.596366
| 14.630719
| 9.407975
| 11.419003
| 6.879803
| 9.350286
| 4.596445
| 7.024092
| -3.75
| 1,301,942,859.647907
| 31.191488
| 12.235486
| 5.409542
| 246.668118
| 30.483405
| 17.112753
| 0
| 11.063616
| 11.632165
| 23.814779
| 28.977968
| 14.270877
| 0
| 16.860567
| 11.761885
| 29.847349
| 45.297446
| 6.103966
| 43.717141
| 59.152909
| 0
| 45.540561
| 7.047672
| 42.248577
| 38.249774
| 11.270144
| 0
| 0
| 10.633577
| 4.794537
| 0
| 23.52377
| 142.243617
| 35.757221
| 0
| 13.847474
| 16.42658
| 0
| 0
| 0
| 229.49
| 58.873804
| 38.980278
| 0
| 36.837016
| 15.629451
| 23.771592
| 28.267335
| 13.971409
| 0
| 26.159029
| 4.736863
| 6.844581
| 2.333996
| 79.288388
| 35.469643
| -1.841558
| -4.86891
| -2.74065
| -1.496216
| 3.147738
| 2.779654
| 0.590909
| 42
| 4
| 18
| 0
| 3
| 3
| 0
| 1
| 1
| 14
| 4
| 20
| 10
| 0
| 2
| 2
| 4
| -2.8354
| 143.126
| 1
| 1
| 1
| 0
| 0
| 4
| 0
| 0
| 1
| 1
| 6
| 5
| 0
| 0
| 0
| 7
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
|
CCN1CCN(C(=O)C1=O)C(=O)NC(C(C)O)C(=O)NC2(C3N(C2=O)C(=C(CS3)CSC4=NN=NN4C)C(=O)O)OC
|
2,618
| 12.401669
| 12.401669
| 0.07638
| -1.231519
| 0.313896
| 395.422
| 382.318
| 395.035811
| 136
| 0
| 0.352465
| -0.493127
| 0.493127
| 0.352465
| 1.538462
| 2.269231
| 2.807692
| 32.16668
| 10.026183
| 2.533979
| -2.488938
| 2.405522
| -2.691525
| 7.998441
| -0.148701
| 3.041159
| 1.850029
| 876.833466
| 19.007707
| 13.078274
| 14.711267
| 12.383448
| 7.166983
| 9.095391
| 5.274422
| 7.269096
| 3.819137
| 5.795203
| 2.622943
| 4.510873
| -2.86
| 680,003.203461
| 17.946842
| 6.801837
| 2.820268
| 154.604246
| 21.263511
| 22.806681
| 10.828598
| 5.8831
| 5.90718
| 5.969305
| 9.694447
| 9.778516
| 0
| 28.005736
| 12.654956
| 10.749986
| 11.132916
| 0
| 19.802129
| 45.803754
| 0
| 15.200677
| 5.176882
| 11.415714
| 11.486521
| 45.789255
| 0
| 0
| 11.050456
| 5.131558
| 0
| 23.098671
| 49.141995
| 9.589074
| 4.907065
| 5.693928
| 40.365144
| 0
| 5.697039
| 0
| 158.21
| 29.175298
| 24.709194
| 0
| 22.219565
| 11.325958
| 16.236696
| 23.217968
| 0
| 0
| 22.056585
| 5.733667
| 0
| 2.377799
| 39.909951
| 25.873101
| 5.502753
| -2.054003
| -0.908844
| 1.401927
| 3.563985
| 0
| 0.214286
| 26
| 5
| 10
| 0
| 2
| 2
| 0
| 1
| 1
| 10
| 4
| 12
| 6
| 0
| 1
| 1
| 3
| 1.0738
| 96.7447
| 1
| 1
| 1
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 3
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 1
| 0
| 0
| 0
| 0
|
C=CC1=C(N2C(C(C2=O)NC(=C(C3=CSC(=N3)N)N=O)O)SC1)C(=O)O
|
2,619
| 13.304382
| 13.304382
| 0.005063
| -0.971764
| 0.183122
| 604.667
| 576.443
| 604.141004
| 218
| 0
| 0.350448
| -0.453253
| 0.453253
| 0.350448
| 1.317073
| 2.073171
| 2.682927
| 32.166681
| 9.974624
| 2.538695
| -2.486382
| 2.410448
| -2.702877
| 7.998406
| -0.16545
| 3.538083
| 1.54325
| 1,453.662532
| 29.896612
| 22.827003
| 24.459996
| 19.400104
| 12.17626
| 14.104667
| 9.82034
| 11.81168
| 5.757538
| 7.955961
| 3.636647
| 5.626522
| -4.18
| 866,582,892.081985
| 29.794249
| 12.136412
| 6.594774
| 242.514299
| 29.778922
| 30.482602
| 12.318567
| 5.8831
| 17.829018
| 11.938611
| 19.283521
| 9.778516
| 4.983979
| 23.098671
| 11.231733
| 33.770969
| 16.203105
| 16.619458
| 37.906614
| 64.654005
| 0
| 20.184655
| 10.570703
| 39.110662
| 25.203201
| 45.57093
| 0
| 0
| 11.050456
| 6.014659
| 0
| 23.098671
| 75.217769
| 33.489463
| 12.338728
| 37.036215
| 38.87879
| 0
| 6.07602
| 0
| 188.54
| 47.190556
| 19.178149
| 0
| 23.303371
| 11.325958
| 16.834238
| 35.108378
| 32.357771
| 12.999757
| 20.440458
| 24.462133
| 15.60432
| 2.795424
| 66.146584
| 5.71025
| 7.546845
| -2.371368
| -1.148415
| 4.69005
| 6.196023
| 1.246956
| 0.4
| 41
| 3
| 14
| 0
| 2
| 2
| 0
| 2
| 2
| 14
| 2
| 16
| 9
| 0
| 1
| 1
| 4
| 1.82962
| 148.9011
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 4
| 4
| 0
| 0
| 0
| 4
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 1
| 1
| 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
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
|
CC1=C(SC=N1)C=CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=COC(=N4)N)SC2)OC(=O)COC(=O)C(C)(C)C
|
2,620
| 12.892833
| 12.892833
| 0.061522
| -1.366846
| 0.212041
| 480.572
| 456.38
| 480.12496
| 172
| 0
| 0.275863
| -0.543191
| 0.543191
| 0.275863
| 1.4375
| 2.15625
| 2.75
| 32.166681
| 10.01557
| 2.533937
| -2.507812
| 2.40606
| -2.714626
| 7.998385
| -0.892545
| 3.372561
| 1.517605
| 1,015.601658
| 23.043241
| 17.698634
| 19.331627
| 15.237001
| 10.088793
| 12.017201
| 8.225947
| 10.220621
| 5.907879
| 7.921403
| 4.412809
| 6.2958
| -2.64
| 15,128,126.132967
| 22.550256
| 8.713409
| 4.068205
| 192.4076
| 30.27214
| 30.764196
| 10.843243
| 0
| 11.814359
| 0
| 14.488984
| 4.983979
| 0
| 23.098671
| 5.155713
| 0
| 29.547664
| 31.803529
| 28.810758
| 51.725579
| 0
| 15.200677
| 5.155713
| 24.257357
| 45.27826
| 22.344135
| 0
| 0
| 16.156983
| 5.131558
| 0
| 23.098671
| 88.822575
| 19.2212
| 0
| 18.535571
| 21.805919
| 0
| 0
| 0
| 150.04
| 29.199378
| 19.490139
| 0
| 22.234211
| 17.870715
| 41.750973
| 23.771592
| 5.380063
| 0
| 22.504152
| 10.571256
| 0.757092
| 2.570578
| 47.670482
| 19.603006
| 6.386774
| -2.06025
| -0.890745
| 2.208235
| 2.528098
| 3.393396
| 0.526316
| 32
| 3
| 11
| 0
| 3
| 3
| 0
| 1
| 1
| 10
| 2
| 13
| 7
| 0
| 2
| 2
| 4
| -1.2799
| 117.1475
| 1
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 3
| 3
| 0
| 0
| 0
| 4
| 1
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
|
C[N+]1(CCCC1)CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)[O-]
|
2,621
| 12.920611
| 12.920611
| 0.049589
| -1.116846
| 0.214291
| 481.58
| 456.38
| 481.132236
| 172
| 0
| 0.352359
| -0.476558
| 0.476558
| 0.352359
| 1.4375
| 2.15625
| 2.75
| 32.166681
| 10.01557
| 2.547168
| -2.494341
| 2.408551
| -2.708965
| 7.998387
| -0.892541
| 3.372561
| 1.517605
| 1,015.601658
| 23.043241
| 17.737599
| 19.370593
| 15.237001
| 10.108276
| 12.036684
| 8.243643
| 10.238316
| 5.917106
| 7.930631
| 4.42439
| 6.307382
| -2.64
| 15,128,126.132967
| 22.550256
| 8.713409
| 4.068205
| 192.4076
| 25.477603
| 36.461235
| 10.843243
| 0
| 11.814359
| 5.969305
| 14.488984
| 9.778516
| 0
| 23.098671
| 5.155713
| 0
| 29.547664
| 20.137185
| 28.810758
| 51.725579
| 0
| 15.200677
| 5.155713
| 24.257357
| 45.27826
| 22.344135
| 0
| 0
| 11.050456
| 5.131558
| 0
| 23.098671
| 93.929102
| 19.2212
| 0
| 18.535571
| 21.805919
| 0
| 0
| 0
| 147.21
| 29.199378
| 19.490139
| 0
| 22.234211
| 12.29761
| 47.324077
| 23.771592
| 5.380063
| 0
| 22.504152
| 10.571256
| 0.78487
| 2.6053
| 47.900745
| 17.595547
| 6.588648
| -1.714625
| -0.862967
| 2.239485
| 2.608914
| 3.420749
| 0.526316
| 32
| 4
| 11
| 0
| 3
| 3
| 0
| 1
| 1
| 9
| 3
| 13
| 7
| 0
| 2
| 2
| 4
| 0.0548
| 119.7763
| 1
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 4
| 1
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
|
C[N+]1(CCCC1)CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O
|
2,622
| 12.85245
| 12.85245
| 0.088025
| -1.217871
| 0.172027
| 511.571
| 494.435
| 511.051478
| 174
| 0
| 0.352159
| -0.476561
| 0.476561
| 0.352159
| 1.484848
| 2.272727
| 2.878788
| 32.168025
| 10.025649
| 2.540283
| -2.489998
| 2.410479
| -2.706797
| 8.005501
| -0.14974
| 3.403582
| 1.493369
| 1,176.036513
| 23.697942
| 17.159061
| 19.608551
| 15.81177
| 9.199606
| 12.113612
| 6.685446
| 9.622618
| 4.655392
| 7.765788
| 3.191332
| 6.074017
| -3.18
| 27,389,785.33943
| 22.994207
| 9.358639
| 4.377057
| 198.147498
| 20.994572
| 29.916478
| 10.843243
| 5.156436
| 11.814359
| 5.969305
| 14.488984
| 14.460319
| 0
| 28.197353
| 16.917598
| 15.999875
| 23.933442
| 0
| 24.327728
| 63.487464
| 0
| 35.407932
| 12.203385
| 16.57215
| 24.349172
| 22.344135
| 0
| 0
| 11.050456
| 5.131558
| 0
| 34.860556
| 88.724239
| 26.268872
| 0
| 5.693928
| 26.962356
| 0
| 0
| 0
| 190.81
| 29.199378
| 19.490139
| 0
| 22.234211
| 22.235248
| 11.336786
| 40.21528
| 12.427735
| 0
| 30.981932
| 10.571256
| 1.472125
| 3.749715
| 47.555553
| 28.966208
| 6.169383
| -1.771276
| -0.924044
| 0
| 0
| 2.949004
| 0.375
| 33
| 4
| 14
| 0
| 2
| 2
| 0
| 2
| 2
| 14
| 3
| 17
| 8
| 0
| 1
| 1
| 4
| -0.8698
| 119.2789
| 1
| 0
| 0
| 1
| 0
| 5
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 7
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
|
CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O
|
2,623
| 12.9071
| 12.9071
| 0.027634
| -1.664842
| 0.181615
| 470.538
| 454.41
| 470.038053
| 160
| 0
| 0.284334
| -0.543195
| 0.543195
| 0.284334
| 1.533333
| 2.3
| 2.9
| 32.169088
| 9.981468
| 2.653316
| -2.563639
| 2.465753
| -2.807243
| 8.006989
| -0.302113
| 3.13739
| 1.776868
| 945.300318
| 21.888541
| 15.855045
| 18.304535
| 14.351408
| 8.399731
| 11.588785
| 6.090742
| 9.087369
| 4.306997
| 7.577017
| 2.970493
| 5.849054
| -2.28
| 4,691,364.546713
| 22.406216
| 9.247367
| 3.995359
| 183.286715
| 19.954716
| 5.373873
| 0
| 11.063616
| 11.632165
| 0
| 14.488984
| 4.681803
| 5.261892
| 28.622452
| 11.761885
| 15.999875
| 25.663177
| 29.241273
| 24.227002
| 53.06932
| 5.261892
| 30.423953
| 7.047672
| 16.255295
| 30.121212
| 11.270144
| 0
| 6.069221
| 10.423316
| 0
| 0
| 35.285655
| 84.1109
| 26.168146
| 11.331113
| 0
| 16.42658
| 0
| 0
| 0
| 166.16
| 28.882523
| 19.490139
| 0
| 22.9556
| 16.482395
| 16.661795
| 35.31537
| 7.047672
| 6.069221
| 20.842241
| 9.998755
| 6.792826
| 3.603849
| 38.010603
| 33.767376
| -1.409877
| -2.019728
| 1.908858
| 0
| 0
| 2.929425
| 0.533333
| 30
| 1
| 12
| 0
| 2
| 2
| 0
| 1
| 1
| 13
| 1
| 15
| 9
| 0
| 1
| 1
| 3
| -2.06302
| 105.4677
| 1
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 1
| 1
| 3
| 3
| 0
| 0
| 0
| 6
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
|
CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)(NC(=O)CSCC#N)OC)SC2)C(=O)[O-]
|
2,624
| 12.934877
| 12.934877
| 0.015288
| -1.637064
| 0.201128
| 471.546
| 454.41
| 471.04533
| 160
| 0
| 0.352162
| -0.476561
| 0.476561
| 0.352162
| 1.533333
| 2.3
| 2.9
| 32.169088
| 9.981468
| 2.66111
| -2.553821
| 2.467574
| -2.804253
| 8.00699
| -0.191764
| 3.13739
| 1.776868
| 945.300318
| 21.888541
| 15.894011
| 18.3435
| 14.351408
| 8.419214
| 11.608268
| 6.108437
| 9.105064
| 4.316224
| 7.586244
| 2.982075
| 5.860635
| -2.28
| 4,691,364.546713
| 22.406216
| 9.247367
| 3.995359
| 183.286715
| 15.160179
| 11.070912
| 0
| 11.063616
| 11.632165
| 5.969305
| 14.488984
| 9.47634
| 5.261892
| 28.622452
| 11.761885
| 15.999875
| 25.663177
| 17.574929
| 24.227002
| 53.06932
| 5.261892
| 30.423953
| 7.047672
| 16.255295
| 30.121212
| 11.270144
| 0
| 6.069221
| 5.316789
| 0
| 0
| 35.285655
| 89.217427
| 26.168146
| 11.331113
| 0
| 16.42658
| 0
| 0
| 0
| 163.33
| 28.882523
| 19.490139
| 0
| 22.9556
| 16.482395
| 16.661795
| 35.31537
| 7.047672
| 6.069221
| 20.842241
| 9.998755
| 6.828859
| 3.669405
| 38.224338
| 31.809513
| -1.208488
| -1.613493
| 1.915803
| 0
| 0
| 2.957396
| 0.533333
| 30
| 2
| 12
| 0
| 2
| 2
| 0
| 1
| 1
| 12
| 2
| 15
| 9
| 0
| 1
| 1
| 3
| -0.72832
| 108.0965
| 1
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 6
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
|
CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)(NC(=O)CSCC#N)OC)SC2)C(=O)O
|
2,625
| 13.030878
| 13.030878
| 0.008881
| -1.718144
| 0.144136
| 519.587
| 498.419
| 519.066459
| 180
| 0
| 0.352162
| -0.480064
| 0.480064
| 0.352162
| 1.424242
| 2.151515
| 2.727273
| 32.169089
| 9.981467
| 2.661285
| -2.553877
| 2.467745
| -2.804293
| 8.00689
| -0.191764
| 3.187732
| 1.701265
| 1,002.843973
| 24.336134
| 17.456959
| 19.906449
| 15.617934
| 9.300041
| 12.489095
| 6.917383
| 9.958668
| 4.764219
| 8.295834
| 3.142581
| 6.342154
| -2.34
| 16,109,958.337053
| 25.286114
| 10.289146
| 4.956915
| 199.554724
| 26.000374
| 17.112753
| 0
| 11.063616
| 11.632165
| 11.938611
| 19.283521
| 9.47634
| 0
| 28.622452
| 11.761885
| 15.999875
| 31.41603
| 5.752854
| 34.128066
| 59.038625
| 0
| 30.423953
| 12.781339
| 22.297136
| 30.121212
| 11.270144
| 0
| 0
| 11.050456
| 0
| 0
| 35.285655
| 106.335101
| 30.962684
| 0
| 0
| 16.42658
| 0
| 0
| 0
| 202.86
| 40.893669
| 24.284676
| 0
| 28.708454
| 10.729541
| 16.661795
| 35.31537
| 7.047672
| 0
| 20.842241
| 15.577058
| 6.817571
| 3.496529
| 49.309813
| 31.942796
| 4.045733
| -3.315078
| -1.119637
| 0
| 0
| 2.905606
| 0.5625
| 33
| 5
| 14
| 0
| 2
| 2
| 0
| 1
| 1
| 13
| 4
| 17
| 11
| 0
| 1
| 1
| 3
| -1.84
| 118.0947
| 2
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 2
| 2
| 4
| 2
| 0
| 0
| 0
| 5
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
|
CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)(NC(=O)CSCC(C(=O)O)N)OC)SC2)C(=O)O
|
2,626
| 12.960905
| 12.960905
| 0.121441
| -1.249542
| 0.133936
| 584.683
| 564.523
| 584.027631
| 196
| 0
| 0.352158
| -0.480964
| 0.480964
| 0.352158
| 1.351351
| 2.108108
| 2.72973
| 32.19476
| 10.02565
| 2.540387
| -2.49003
| 2.41729
| -2.706789
| 8.014674
| -0.14974
| 3.424285
| 1.469618
| 1,336.174008
| 26.852642
| 19.288238
| 22.554224
| 17.599463
| 10.445478
| 14.175981
| 7.659254
| 11.960017
| 5.253328
| 9.653498
| 3.609436
| 7.866988
| -3.15
| 143,454,248.081385
| 26.900134
| 11.07646
| 5.580359
| 225.709713
| 26.101099
| 29.916478
| 15.182899
| 0
| 11.814359
| 11.938611
| 19.283521
| 14.762494
| 0
| 34.435457
| 16.917598
| 12.496842
| 21.762917
| 12.11475
| 34.228792
| 80.793555
| 0
| 20.184655
| 5.155713
| 29.099928
| 24.349172
| 32.91521
| 0
| 0
| 11.050456
| 5.131558
| 0
| 46.197342
| 84.576795
| 30.436559
| 6.923737
| 16.265003
| 26.145575
| 0
| 0
| 0
| 197.4
| 35.168684
| 24.284676
| 0
| 34.407886
| 26.236689
| 11.336786
| 52.250326
| 6.923737
| 0
| 20.440458
| 15.677783
| 0.616504
| 4.975364
| 63.853903
| 26.349296
| 6.69555
| -2.886317
| -0.958999
| -0.132229
| 1.723351
| 1.263578
| 0.35
| 37
| 5
| 13
| 0
| 2
| 2
| 0
| 2
| 2
| 13
| 4
| 17
| 10
| 0
| 1
| 1
| 4
| 0.99872
| 138.6717
| 2
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 2
| 2
| 4
| 2
| 0
| 0
| 0
| 4
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
|
CC1=C(SC(=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O)CC(=O)O
|
2,627
| 13.547822
| 13.547822
| 0.08822
| -1.54469
| 0.146724
| 644.672
| 618.464
| 644.135124
| 232
| 0
| 0.324987
| -0.543195
| 0.543195
| 0.324987
| 1.159091
| 1.886364
| 2.522727
| 32.167944
| 10.007094
| 2.530339
| -2.506419
| 2.410642
| -2.714389
| 8.005503
| -0.301293
| 3.422552
| 1.314989
| 1,562.591959
| 31.706013
| 23.328929
| 24.961922
| 21.010147
| 13.251286
| 15.285639
| 9.825073
| 11.872564
| 7.187251
| 9.623757
| 4.852978
| 7.1879
| -4.65
| 5,274,769,017.989464
| 30.79621
| 12.52724
| 5.786629
| 257.516841
| 30.541079
| 23.207066
| 0
| 11.063616
| 5.90718
| 17.845474
| 28.977968
| 9.47634
| 0
| 16.860567
| 23.894619
| 40.619798
| 38.187648
| 11.666345
| 38.980278
| 59.152909
| 0
| 45.540561
| 7.047672
| 29.537728
| 31.139976
| 41.099064
| 0
| 5.749512
| 15.740105
| 4.794537
| 5.749512
| 23.52377
| 118.19834
| 31.020358
| 0
| 18.52903
| 40.692049
| 0
| 0
| 0
| 223.09
| 53.086693
| 38.980278
| 0
| 41.605223
| 22.174207
| 4.89991
| 57.370951
| 13.971409
| 0
| 26.159029
| 0
| 1.421849
| 2.430609
| 79.890849
| 37.651038
| 0.352871
| -4.663575
| 1.761352
| 0
| 2.024158
| 1.630849
| 0.4
| 44
| 3
| 17
| 0
| 3
| 3
| 1
| 1
| 2
| 14
| 3
| 19
| 9
| 0
| 2
| 2
| 5
| -2.4467
| 149.9242
| 1
| 0
| 0
| 0
| 0
| 4
| 0
| 1
| 1
| 1
| 6
| 6
| 0
| 0
| 0
| 7
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
|
CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=C(C=C2)O)C(=O)NC3C4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)[O-]
|
2,628
| 13.560168
| 13.560168
| 0.082303
| -1.423982
| 0.144538
| 645.68
| 618.464
| 645.142401
| 232
| 0
| 0.352159
| -0.507967
| 0.507967
| 0.352159
| 1.136364
| 1.863636
| 2.5
| 32.167944
| 10.007094
| 2.542944
| -2.493001
| 2.413087
| -2.709035
| 8.005505
| -0.153187
| 3.422552
| 1.314989
| 1,562.591959
| 31.706013
| 23.367894
| 25.000888
| 21.010147
| 13.270768
| 15.305122
| 9.842768
| 11.890259
| 7.196478
| 9.632984
| 4.86456
| 7.199482
| -4.65
| 5,274,769,017.989464
| 30.79621
| 12.52724
| 5.786629
| 257.516841
| 25.746542
| 28.904106
| 0
| 11.063616
| 5.90718
| 23.814779
| 28.977968
| 14.270877
| 0
| 16.860567
| 23.894619
| 40.619798
| 38.187648
| 0
| 38.980278
| 59.152909
| 0
| 45.540561
| 7.047672
| 29.537728
| 31.139976
| 41.099064
| 0
| 5.749512
| 10.633577
| 4.794537
| 5.749512
| 23.52377
| 123.304868
| 31.020358
| 0
| 18.52903
| 40.692049
| 0
| 0
| 0
| 220.26
| 53.086693
| 38.980278
| 0
| 41.605223
| 22.174207
| 4.89991
| 57.370951
| 13.971409
| 0
| 26.159029
| 0
| 1.437474
| 2.486165
| 80.132463
| 35.642534
| 0.536482
| -4.261014
| 1.840158
| 0
| 2.042544
| 1.643195
| 0.4
| 44
| 4
| 17
| 0
| 3
| 3
| 1
| 1
| 2
| 13
| 4
| 19
| 9
| 0
| 2
| 2
| 5
| -1.112
| 152.553
| 1
| 0
| 0
| 0
| 0
| 4
| 0
| 1
| 1
| 1
| 6
| 5
| 0
| 0
| 0
| 7
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
|
CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=C(C=C2)O)C(=O)NC3C4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)O
|
2,629
| 12.647069
| 12.647069
| 0.176634
| -1.569295
| 0.203529
| 454.466
| 438.338
| 454.049663
| 160
| 0
| 0.302451
| -0.543193
| 0.543193
| 0.302451
| 1.466667
| 2.2
| 2.766667
| 32.166681
| 10.022791
| 2.528191
| -2.502642
| 2.397145
| -2.712764
| 7.998385
| -0.301353
| 3.126348
| 1.771753
| 972.940147
| 21.999271
| 15.73949
| 17.372483
| 14.23929
| 8.38982
| 10.318227
| 6.074266
| 8.06894
| 4.139064
| 6.152588
| 2.873311
| 4.748349
| -3.13
| 4,041,551.635242
| 21.575802
| 8.706448
| 4.088769
| 177.623867
| 30.525972
| 30.826321
| 10.843243
| 0
| 11.814359
| 5.969305
| 19.283521
| 4.983979
| 0
| 23.098671
| 5.155713
| 0
| 23.629758
| 11.666345
| 33.859128
| 57.694884
| 0
| 15.200677
| 5.155713
| 18.339451
| 25.203201
| 22.344135
| 0
| 0
| 16.156983
| 5.131558
| 0
| 23.098671
| 70.23379
| 28.7526
| 0
| 12.617665
| 21.805919
| 0
| 0
| 0
| 176.34
| 35.168684
| 24.284676
| 0
| 40.167051
| 0
| 16.236696
| 31.175482
| 0
| 0
| 20.294068
| 10.47053
| 4.850653
| 2.318668
| 57.544337
| 18.83099
| 5.464805
| -3.347919
| -0.995218
| 0
| 0.919196
| 1.247821
| 0.375
| 30
| 3
| 12
| 0
| 2
| 2
| 0
| 1
| 1
| 12
| 2
| 14
| 7
| 0
| 1
| 1
| 3
| -1.9572
| 103.7611
| 1
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 4
| 4
| 0
| 0
| 0
| 3
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
|
CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)[O-]
|
2,630
| 12.659415
| 12.659415
| 0.164762
| -1.319295
| 0.207944
| 455.474
| 438.338
| 455.05694
| 160
| 0
| 0.352261
| -0.476559
| 0.476559
| 0.352261
| 1.466667
| 2.2
| 2.766667
| 32.166681
| 10.022791
| 2.541311
| -2.48892
| 2.399729
| -2.707149
| 7.998386
| -0.150049
| 3.126348
| 1.771753
| 972.940147
| 21.999271
| 15.778455
| 17.411449
| 14.23929
| 8.409302
| 10.33771
| 6.091961
| 8.086635
| 4.148291
| 6.161815
| 2.884893
| 4.75993
| -3.13
| 4,041,551.635242
| 21.575802
| 8.706448
| 4.088769
| 177.623867
| 25.731435
| 36.52336
| 10.843243
| 0
| 11.814359
| 11.938611
| 19.283521
| 9.778516
| 0
| 23.098671
| 5.155713
| 0
| 23.629758
| 0
| 33.859128
| 57.694884
| 0
| 15.200677
| 5.155713
| 18.339451
| 25.203201
| 22.344135
| 0
| 0
| 11.050456
| 5.131558
| 0
| 23.098671
| 75.340317
| 28.7526
| 0
| 12.617665
| 21.805919
| 0
| 0
| 0
| 173.51
| 35.168684
| 24.284676
| 0
| 34.593946
| 5.573105
| 16.236696
| 31.175482
| 0
| 0
| 20.294068
| 10.47053
| 4.878431
| 2.35339
| 57.790226
| 16.864347
| 5.666679
| -2.981886
| -0.967441
| 0
| 0.974821
| 1.254765
| 0.375
| 30
| 4
| 12
| 0
| 2
| 2
| 0
| 1
| 1
| 11
| 3
| 14
| 7
| 0
| 1
| 1
| 3
| -0.6225
| 106.3899
| 1
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 4
| 3
| 0
| 0
| 0
| 3
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
|
CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)O
|
2,631
| 12.820972
| 12.820972
| 0.11174
| -1.453378
| 0.094589
| 561.649
| 542.497
| 561.02288
| 188
| 0
| 0.351718
| -0.47745
| 0.47745
| 0.351718
| 1.314286
| 2.028571
| 2.571429
| 32.26594
| 9.996075
| 2.589246
| -2.584212
| 2.53247
| -2.772413
| 8.387937
| -0.16617
| 3.154148
| 1.437357
| 1,147.377243
| 25.490835
| 18.158101
| 21.424087
| 16.574224
| 9.742058
| 13.535717
| 7.404674
| 12.203226
| 5.289762
| 10.700129
| 3.611102
| 8.272643
| -2.41
| 36,012,620.000001
| 25.676016
| 9.919331
| 4.715149
| 214.347342
| 30.900284
| 21.225987
| 5.724986
| 11.063616
| 5.90718
| 11.938611
| 9.589074
| 14.270877
| 0
| 16.860567
| 35.285655
| 15.999875
| 25.663177
| 10.781925
| 34.128066
| 70.80051
| 0
| 30.423953
| 12.781339
| 20.837265
| 25.160261
| 21.080417
| 0
| 0
| 11.050456
| 0
| 0
| 47.04754
| 99.914279
| 30.962684
| 0
| 0
| 26.236853
| 0
| 0
| 0
| 202.86
| 45.006903
| 24.284676
| 0
| 16.478964
| 22.235248
| 23.52377
| 35.31537
| 11.947582
| 0
| 20.842241
| 15.577058
| 6.600057
| 4.610149
| 49.132169
| 33.149421
| 4.279766
| -3.254439
| 0
| 0
| 0.11174
| 3.121136
| 0.470588
| 35
| 5
| 14
| 0
| 3
| 3
| 0
| 1
| 1
| 14
| 4
| 18
| 9
| 0
| 2
| 2
| 4
| -0.9241
| 127.8447
| 2
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 2
| 2
| 4
| 2
| 0
| 0
| 0
| 5
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
|
CN1C(=NN=N1)SCC2=C(N3CC(C3SC2)(NC(=O)C4SC(=C(C(=O)N)C(=O)O)S4)OC)C(=O)O
|
2,632
| 12.754348
| 12.754348
| 0.115838
| -1.484104
| 0.097593
| 545.606
| 530.486
| 544.99158
| 180
| 0
| 0.352159
| -0.47745
| 0.47745
| 0.352159
| 1.264706
| 1.970588
| 2.529412
| 32.26594
| 10.031381
| 2.545809
| -2.494363
| 2.525662
| -2.707546
| 8.387938
| -0.150105
| 3.150107
| 1.406153
| 1,158.169976
| 24.731322
| 17.028344
| 20.294331
| 16.095132
| 9.259644
| 13.053303
| 6.926611
| 11.761627
| 4.810958
| 10.094869
| 3.232287
| 7.801426
| -2.7
| 24,011,379.221218
| 24.425381
| 9.509868
| 4.367496
| 207.030377
| 21.263511
| 27.267827
| 0
| 11.063616
| 11.814359
| 11.938611
| 19.283521
| 14.270877
| 0
| 16.860567
| 35.285655
| 15.999875
| 18.553379
| 4.237168
| 34.185741
| 76.70769
| 0
| 30.423953
| 12.781339
| 21.15412
| 11.505707
| 21.080417
| 0
| 0
| 11.050456
| 0
| 0
| 47.04754
| 92.48376
| 31.020358
| 0
| 0
| 26.236853
| 0
| 0
| 0
| 210.7
| 51.230938
| 29.079213
| 0
| 15.687061
| 16.482395
| 28.42368
| 28.205573
| 7.047672
| 0
| 20.842241
| 10.840195
| 0.801622
| 4.283551
| 60.766451
| 32.368516
| 4.879956
| -4.330506
| -0.922863
| 0
| 0
| 1.653272
| 0.375
| 34
| 5
| 14
| 0
| 3
| 3
| 0
| 1
| 1
| 13
| 4
| 18
| 8
| 0
| 2
| 2
| 4
| -1.3716
| 122.0327
| 2
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 2
| 2
| 5
| 3
| 0
| 0
| 0
| 5
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
|
CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)C4SC(=C(C(=O)N)C(=O)O)S4)SC2)C(=O)O
|
2,633
| 12.803379
| 12.803379
| 0.000917
| -1.17669
| 0.264561
| 525.642
| 502.458
| 525.103513
| 182
| 0
| 0.352159
| -0.476561
| 0.476561
| 0.352159
| 1.411765
| 2.205882
| 2.882353
| 32.168025
| 10.027556
| 2.536536
| -2.490535
| 2.410646
| -2.703084
| 8.005498
| -0.150231
| 3.41316
| 1.406384
| 1,131.610425
| 24.405048
| 18.372133
| 20.821623
| 16.240091
| 10.171952
| 13.085958
| 7.842715
| 10.779887
| 5.111047
| 8.216784
| 3.473704
| 6.424881
| -2.69
| 40,570,993.732995
| 24.435065
| 10.287478
| 5.184852
| 206.67431
| 21.056893
| 17.112753
| 5.131558
| 11.063616
| 5.90718
| 5.969305
| 14.488984
| 14.460319
| 0
| 28.197353
| 11.761885
| 30.095219
| 23.430526
| 18.659506
| 19.490139
| 57.775779
| 0
| 40.307842
| 0
| 29.537728
| 37.879475
| 22.344135
| 0
| 0
| 11.050456
| 5.131558
| 0
| 34.860556
| 101.442766
| 27.34919
| 0
| 5.693928
| 21.806643
| 0
| 0
| 0
| 172.46
| 23.292199
| 19.490139
| 0
| 18.025041
| 39.605491
| 6.544756
| 39.760466
| 10.061866
| 18.995254
| 25.826219
| 5.733667
| 1.667408
| 3.979229
| 44.528555
| 26.411604
| 6.68352
| -1.243996
| -0.782067
| 0.000917
| 1.355084
| 3.899746
| 0.5
| 34
| 4
| 13
| 0
| 2
| 2
| 0
| 2
| 2
| 13
| 3
| 16
| 10
| 0
| 1
| 1
| 4
| -0.6532
| 127.0099
| 1
| 0
| 0
| 1
| 0
| 5
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 7
| 1
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
| 1
| 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
| 1
| 1
| 0
| 0
| 0
| 0
|
CN(C)CCN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)CC4=CSC(=N4)N)SC2)C(=O)O
|
2,634
| 13.62199
| 13.62199
| 0.031899
| -1.269647
| 0.132654
| 695.85
| 658.554
| 695.197808
| 250
| 0
| 0.511146
| -0.430899
| 0.511146
| 0.430899
| 1.217391
| 2
| 2.717391
| 32.168027
| 9.978593
| 2.542405
| -2.493808
| 2.417295
| -2.704294
| 8.005517
| -0.169547
| 3.647203
| 1.273312
| 1,459.496577
| 32.793953
| 25.748148
| 28.197637
| 22.083428
| 14.865796
| 17.779802
| 11.256222
| 14.193394
| 7.452101
| 10.557838
| 5.175081
| 8.126259
| -3.42
| 15,519,108,899.5803
| 33.929359
| 15.446176
| 8.480637
| 277.660882
| 30.160955
| 23.216719
| 5.131558
| 17.353643
| 5.90718
| 12.124671
| 14.488984
| 19.254856
| 0
| 28.197353
| 18.182707
| 55.778505
| 30.354264
| 18.659506
| 33.388738
| 63.931145
| 0
| 40.307842
| 0
| 80.959567
| 37.879475
| 22.344135
| 0
| 0
| 11.050456
| 9.926096
| 0
| 34.860556
| 114.885598
| 41.559778
| 0
| 44.721773
| 21.806643
| 0
| 0
| 0
| 196.99
| 35.737591
| 19.178149
| 0
| 29.881861
| 33.852637
| 38.648865
| 46.684203
| 10.061866
| 18.995254
| 25.826219
| 19.944256
| 17.797947
| 3.968979
| 59.587323
| 16.758432
| 6.832839
| -1.014997
| -0.844479
| 2.144601
| 2.704628
| 3.89806
| 0.62963
| 46
| 3
| 16
| 1
| 2
| 3
| 0
| 2
| 2
| 17
| 2
| 19
| 13
| 1
| 1
| 2
| 5
| 1.6373
| 169.3671
| 0
| 0
| 0
| 1
| 0
| 5
| 0
| 0
| 0
| 0
| 4
| 4
| 0
| 0
| 0
| 7
| 1
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 3
| 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
| 2
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
|
CC(OC(=O)C1=C(CSC2N1C(=O)C2NC(=O)CC3=CSC(=N3)N)CSC4=NN=NN4CCN(C)C)OC(=O)OC5CCCCC5
|
2,635
| 12.803231
| 12.803231
| 0.063817
| -1.684739
| 0.405971
| 426.452
| 410.324
| 426.043515
| 150
| 0
| 0.404317
| -0.543193
| 0.543193
| 0.404317
| 1.464286
| 2.214286
| 2.785714
| 32.166681
| 9.976483
| 2.654065
| -2.562823
| 2.459903
| -2.807009
| 7.998713
| -0.302176
| 3.15379
| 1.810302
| 854.429156
| 20.474327
| 14.62952
| 16.262513
| 13.296567
| 7.992314
| 9.920722
| 5.929938
| 8.030713
| 4.254012
| 6.504011
| 3.023699
| 5.147188
| -2.57
| 1,725,921.009353
| 20.171662
| 7.813366
| 3.452702
| 167.189916
| 30.425247
| 11.980755
| 0
| 5.90718
| 11.632165
| 6.09324
| 14.488984
| 4.794537
| 0
| 23.098671
| 6.066367
| 11.44643
| 23.312903
| 18.087166
| 33.758402
| 46.975576
| 0
| 10.216698
| 5.733667
| 17.51968
| 19.469533
| 33.660088
| 0
| 0
| 16.156983
| 4.794537
| 0
| 23.098671
| 59.345206
| 30.278159
| 0
| 4.877147
| 28.782941
| 0
| 0
| 0
| 151.09
| 40.672803
| 24.284676
| 0
| 24.353662
| 0
| 9.777057
| 30.208468
| 12.132734
| 5.380063
| 10.053652
| 10.47053
| 9.970014
| 2.565137
| 49.373704
| 15.215582
| 2.986003
| -2.657125
| 3.592401
| -1.006242
| -0.382078
| 1.25927
| 0.375
| 28
| 3
| 10
| 0
| 2
| 2
| 0
| 1
| 1
| 9
| 2
| 12
| 7
| 0
| 1
| 1
| 3
| -1.2361
| 96.5661
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 4
| 4
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 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
| 1
| 0
| 0
|
COC1(C2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)[O-])NC(=O)CC3=CC=CS3
|
2,636
| 12.831009
| 12.831009
| 0.076163
| -1.656961
| 0.409781
| 427.46
| 410.324
| 427.050792
| 150
| 0
| 0.404317
| -0.476559
| 0.476559
| 0.404317
| 1.464286
| 2.214286
| 2.785714
| 32.166681
| 9.976483
| 2.661925
| -2.553095
| 2.461725
| -2.803998
| 7.998715
| -0.192134
| 3.15379
| 1.810302
| 854.429156
| 20.474327
| 14.668485
| 16.301478
| 13.296567
| 8.011797
| 9.940205
| 5.947633
| 8.048408
| 4.263239
| 6.513239
| 3.03528
| 5.158769
| -2.57
| 1,725,921.009353
| 20.171662
| 7.813366
| 3.452702
| 167.189916
| 25.630709
| 17.677794
| 0
| 5.90718
| 11.632165
| 12.062545
| 14.488984
| 9.589074
| 0
| 23.098671
| 6.066367
| 11.44643
| 23.312903
| 6.420822
| 33.758402
| 46.975576
| 0
| 10.216698
| 5.733667
| 17.51968
| 19.469533
| 33.660088
| 0
| 0
| 11.050456
| 4.794537
| 0
| 23.098671
| 64.451733
| 30.278159
| 0
| 4.877147
| 28.782941
| 0
| 0
| 0
| 148.26
| 34.975763
| 24.284676
| 0
| 30.050701
| 0
| 9.777057
| 30.208468
| 6.066367
| 11.44643
| 10.053652
| 10.47053
| 10.0182
| 2.601179
| 49.613064
| 13.225767
| 3.203017
| -2.3115
| 3.60761
| -0.973488
| -0.342078
| 1.274895
| 0.375
| 28
| 4
| 10
| 0
| 2
| 2
| 0
| 1
| 1
| 8
| 3
| 12
| 7
| 0
| 1
| 1
| 3
| 0.0986
| 99.1949
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 4
| 3
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 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
| 1
| 0
| 0
|
COC1(C2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O)NC(=O)CC3=CC=CS3
|
2,637
| 12.959167
| 12.959167
| 0.045656
| -1.463473
| 0.147639
| 515.537
| 498.401
| 515.079407
| 180
| 0
| 0.306833
| -0.543192
| 0.543192
| 0.306833
| 1.457143
| 2.285714
| 3
| 32.166687
| 10.02046
| 2.530362
| -2.501852
| 2.397874
| -2.713997
| 7.998362
| -0.662336
| 3.461371
| 1.370483
| 1,414.350281
| 24.689505
| 18.021249
| 19.654242
| 16.884249
| 10.101413
| 11.923565
| 7.431718
| 9.320135
| 5.378819
| 7.261022
| 3.885804
| 5.655615
| -4.05
| 103,073,981.443466
| 22.727933
| 8.952865
| 3.951329
| 204.772629
| 25.789109
| 31.267111
| 11.328402
| 11.53609
| 11.814359
| 5.647177
| 14.488984
| 4.5671
| 9.357519
| 16.277283
| 10.254395
| 6.066367
| 28.924812
| 17.863188
| 28.894827
| 57.568457
| 0
| 29.188297
| 5.155713
| 17.96047
| 18.596319
| 47.817813
| 0
| 0
| 20.724083
| 5.131558
| 0
| 23.294372
| 71.645222
| 25.765957
| 0
| 5.824404
| 47.149121
| 0
| 5.647177
| 0
| 184.11
| 29.199378
| 19.490139
| 0
| 28.909444
| 11.325958
| 22.079574
| 18.871682
| 29.172296
| 10.633467
| 24.928702
| 10.571256
| 7.425312
| 2.207884
| 47.592073
| 21.968367
| 6.391657
| -2.525506
| 2.636661
| 5.159895
| 0.229756
| 1.247234
| 0.263158
| 35
| 3
| 14
| 0
| 2
| 2
| 0
| 3
| 3
| 13
| 2
| 16
| 7
| 0
| 1
| 1
| 5
| -2.4899
| 120.3101
| 1
| 0
| 0
| 1
| 0
| 5
| 0
| 0
| 1
| 1
| 3
| 3
| 0
| 0
| 0
| 7
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CON=C(C1=NSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=C5C=CC=NN5C=C4)C(=O)[O-]
|
2,638
| 12.986945
| 12.986945
| 0.035656
| -1.213473
| 0.149995
| 516.545
| 498.401
| 516.086683
| 180
| 0
| 0.352284
| -0.476559
| 0.476559
| 0.352284
| 1.457143
| 2.285714
| 3
| 32.166687
| 10.02046
| 2.543466
| -2.488135
| 2.400466
| -2.708358
| 7.998363
| -0.662313
| 3.461371
| 1.370483
| 1,414.350281
| 24.689505
| 18.060214
| 19.693207
| 16.884249
| 10.120896
| 11.943047
| 7.449413
| 9.33783
| 5.388046
| 7.270249
| 3.897385
| 5.667197
| -4.05
| 103,073,981.443466
| 22.727933
| 8.952865
| 3.951329
| 204.772629
| 20.994572
| 36.96415
| 11.328402
| 11.53609
| 11.814359
| 11.616483
| 14.488984
| 9.361637
| 9.357519
| 16.277283
| 10.254395
| 6.066367
| 28.924812
| 6.196844
| 28.894827
| 57.568457
| 0
| 29.188297
| 5.155713
| 17.96047
| 18.596319
| 47.817813
| 0
| 0
| 15.617556
| 5.131558
| 0
| 23.294372
| 76.75175
| 25.765957
| 0
| 5.824404
| 47.149121
| 0
| 5.647177
| 0
| 181.28
| 29.199378
| 19.490139
| 0
| 28.909444
| 11.325958
| 17.179664
| 23.771592
| 29.172296
| 10.633467
| 24.928702
| 10.571256
| 7.47698
| 2.242606
| 47.822337
| 19.935081
| 6.603939
| -2.169881
| 2.692409
| 5.205928
| 0.269756
| 1.254179
| 0.263158
| 35
| 4
| 14
| 0
| 2
| 2
| 0
| 3
| 3
| 12
| 3
| 16
| 7
| 0
| 1
| 1
| 5
| -1.1552
| 122.9389
| 1
| 0
| 0
| 1
| 0
| 5
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 7
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CON=C(C1=NSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=C5C=CC=NN5C=C4)C(=O)O
|
2,639
| 13.518058
| 13.518058
| 0.138744
| -4.083127
| 0.113637
| 657.707
| 628.475
| 657.143195
| 236
| 0
| 0.354331
| -0.476568
| 0.476568
| 0.354331
| 1.088889
| 1.8
| 2.444444
| 32.239766
| 10.011606
| 2.474358
| -2.514904
| 2.39282
| -2.672059
| 7.997327
| -0.688675
| 3.489809
| 1.269528
| 1,759.953543
| 32.30239
| 23.490355
| 25.123348
| 21.407706
| 13.605453
| 16.263373
| 10.38954
| 13.066609
| 7.346557
| 9.506251
| 5.147028
| 6.998471
| -4.74
| 7,442,466,046.041588
| 31.677547
| 13.089931
| 7.32516
| 260.657804
| 30.73052
| 11.73888
| 30.3263
| 5.90718
| 16.025307
| 11.938611
| 14.141824
| 19.140153
| 8.417797
| 11.761885
| 30.331835
| 17.547725
| 30.003449
| 23.495887
| 46.92885
| 45.632982
| 0
| 25.501444
| 0
| 30.423133
| 18.050464
| 94.97048
| 0
| 0
| 15.200677
| 0
| 0
| 11.761885
| 91.270616
| 32.672779
| 0
| 38.145674
| 72.455721
| 0
| 0
| 0
| 222.97
| 57.40156
| 37.809001
| 0
| 36.275175
| 22.452861
| 6.32732
| 11.761885
| 64.325266
| 0
| 20.601534
| 4.55275
| 32.769465
| 1.465646
| 58.140728
| 24.527416
| 1.169513
| -3.913291
| 10.213567
| 4.633838
| 0.492911
| -4.083127
| 0.285714
| 45
| 6
| 15
| 0
| 2
| 2
| 1
| 2
| 3
| 9
| 6
| 17
| 12
| 0
| 1
| 1
| 5
| 0.209
| 158.4973
| 1
| 0
| 0
| 0
| 1
| 3
| 1
| 0
| 2
| 2
| 4
| 2
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(C2N1C(=C(CS2)C[N+]3=CC=C(C=C3)CCS(=O)(=O)O)C(=O)O)NC(=O)C(C4=CC=CC=C4)NC(=O)C5=C(NC=N5)C(=O)O
|
2,640
| 13.496183
| 13.496183
| 0.069423
| -1.337319
| 0.15852
| 612.65
| 588.458
| 612.120937
| 218
| 0
| 0.352159
| -0.507967
| 0.507967
| 0.352159
| 1.238095
| 1.97619
| 2.619048
| 32.167943
| 10.004264
| 2.54156
| -2.492818
| 2.412815
| -2.707872
| 8.005499
| -0.150504
| 3.369454
| 1.342906
| 1,669.282888
| 30.128663
| 22.098599
| 23.731592
| 20.044622
| 12.394734
| 14.429088
| 9.419079
| 11.46657
| 6.570244
| 9.006749
| 4.45264
| 6.787562
| -4.64
| 2,012,862,430.953136
| 28.873109
| 11.690583
| 5.59749
| 245.293514
| 25.830611
| 34.467557
| 5.42879
| 11.063616
| 11.814359
| 5.969305
| 24.078058
| 9.47634
| 0
| 16.860567
| 23.894619
| 40.619798
| 36.510518
| 0
| 29.391204
| 47.214614
| 0
| 40.72472
| 7.047672
| 29.537728
| 11.505707
| 74.842981
| 0
| 5.749512
| 16.062368
| 0
| 5.749512
| 23.52377
| 86.916463
| 21.431284
| 6.923737
| 27.657209
| 57.749796
| 0
| 0
| 0
| 212.5
| 46.577189
| 34.185741
| 0
| 34.079161
| 16.423469
| 4.89991
| 64.734252
| 13.971409
| 0
| 31.143008
| 0
| 1.447464
| 2.524111
| 68.148474
| 35.757974
| 0.417379
| -3.018284
| 4.347014
| 1.237405
| 1.652954
| 1.652175
| 0.28
| 42
| 5
| 15
| 0
| 2
| 2
| 1
| 2
| 3
| 12
| 5
| 17
| 9
| 0
| 1
| 1
| 5
| -0.08558
| 149.3202
| 1
| 0
| 0
| 0
| 0
| 5
| 1
| 1
| 1
| 1
| 4
| 3
| 0
| 0
| 0
| 5
| 3
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
|
CC1=CC(=O)C(=CN1)C(=O)NC(C2=CC=C(C=C2)O)C(=O)NC3C4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)O
|
2,641
| 13.064486
| 13.064486
| 0.053143
| -1.179528
| 0.219883
| 501.57
| 480.402
| 501.100936
| 176
| 0
| 0.35881
| -0.476382
| 0.476382
| 0.35881
| 1.411765
| 2.235294
| 2.941176
| 32.166681
| 10.033086
| 2.5627
| -2.476079
| 2.40438
| -2.712894
| 8.000438
| -0.590219
| 3.480017
| 1.417927
| 1,272.095276
| 23.982399
| 18.055437
| 19.68843
| 16.401086
| 10.476687
| 12.405094
| 7.858521
| 9.853195
| 5.944073
| 7.882573
| 4.482934
| 6.370408
| -3.45
| 65,625,547.416369
| 22.347558
| 8.722164
| 3.603178
| 201.829682
| 20.994572
| 24.219439
| 28.431054
| 5.697039
| 11.814359
| 5.969305
| 14.488984
| 9.778516
| 4.5671
| 23.098671
| 5.155713
| 18.90801
| 23.430703
| 5.752854
| 28.894827
| 57.422618
| 0
| 15.200677
| 5.155713
| 30.678179
| 18.596319
| 46.357987
| 0
| 0
| 15.617556
| 5.131558
| 0
| 23.098671
| 62.76413
| 32.062843
| 0
| 23.372129
| 34.562393
| 0
| 5.697039
| 0
| 151.09
| 29.199378
| 19.490139
| 0
| 22.234211
| 11.449893
| 36.293179
| 29.335044
| 5.380063
| 22.896677
| 15.45648
| 10.571256
| 1.906933
| 2.54565
| 48.284126
| 17.673716
| 8.541705
| -1.955991
| 3.044009
| 4.668493
| 0
| 1.291359
| 0.333333
| 34
| 4
| 11
| 1
| 2
| 3
| 0
| 2
| 2
| 9
| 3
| 13
| 6
| 0
| 1
| 1
| 5
| 0.2053
| 124.6089
| 1
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 4
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
|
CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)[N+]4=CC=CC5=C4CCC5)C(=O)O
|
2,642
| 13.142551
| 13.142551
| 0.038153
| -1.299154
| 0.142368
| 571.634
| 542.402
| 571.14067
| 208
| 0
| 0.511396
| -0.428484
| 0.511396
| 0.428484
| 1.289474
| 2
| 2.578947
| 32.166681
| 10.022
| 2.545599
| -2.492686
| 2.405381
| -2.708226
| 7.998392
| -0.170283
| 3.243431
| 1.731759
| 1,160.307184
| 28.197942
| 21.633337
| 23.26633
| 17.855593
| 11.255071
| 13.183479
| 8.994789
| 10.989462
| 4.93268
| 6.946204
| 3.498968
| 5.374005
| -3.37
| 121,706,799.475332
| 29.189885
| 11.997717
| 6.733218
| 226.359921
| 34.835496
| 35.517529
| 10.843243
| 6.290027
| 11.814359
| 12.124671
| 14.488984
| 14.573053
| 0
| 23.098671
| 5.155713
| 26.344316
| 25.166451
| 6.606882
| 42.963189
| 57.880945
| 0
| 15.200677
| 5.155713
| 51.00174
| 32.312998
| 22.344135
| 0
| 0
| 11.050456
| 9.926096
| 0
| 23.098671
| 89.420725
| 38.168652
| 0
| 33.388877
| 21.805919
| 0
| 0
| 0
| 180.97
| 47.245822
| 19.178149
| 0
| 28.841093
| 11.325958
| 11.336786
| 43.18519
| 20.771212
| 0
| 15.45648
| 29.518708
| 20.525325
| 2.446543
| 61.105403
| 7.492734
| 5.350581
| -1.823521
| -0.964935
| -2.313812
| 6.382512
| 2.715837
| 0.545455
| 38
| 3
| 14
| 0
| 2
| 2
| 0
| 1
| 1
| 14
| 2
| 16
| 9
| 0
| 1
| 1
| 3
| 1.2171
| 136.8701
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 4
| 4
| 0
| 0
| 0
| 3
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
|
CC(OC(=O)C1=C(CSC2N1C(=O)C2NC(=O)C(=NOC)C3=CSC(=N3)N)COC)OC(=O)OC(C)(C)C
|
2,643
| 13.10714
| 13.10714
| 0.03534
| -1.283969
| 0.136109
| 557.607
| 530.391
| 557.125019
| 202
| 0
| 0.511126
| -0.431489
| 0.511126
| 0.431489
| 1.243243
| 1.972973
| 2.567568
| 32.166681
| 10.022001
| 2.545415
| -2.492665
| 2.405142
| -2.708224
| 7.998391
| -0.169136
| 3.250325
| 1.737326
| 1,119.638947
| 27.275292
| 20.710687
| 22.34368
| 17.564988
| 10.94135
| 12.869757
| 7.94696
| 9.941633
| 4.875087
| 6.888612
| 3.445139
| 5.320177
| -3.37
| 96,190,576.687878
| 28.205212
| 12.246478
| 6.499547
| 219.994979
| 34.835496
| 29.916478
| 10.843243
| 6.290027
| 11.814359
| 12.124671
| 14.488984
| 14.573053
| 0
| 23.098671
| 5.155713
| 19.420579
| 25.166451
| 12.710848
| 42.963189
| 57.880945
| 0
| 15.200677
| 5.155713
| 44.580918
| 32.312998
| 22.344135
| 0
| 0
| 11.050456
| 9.926096
| 0
| 23.098671
| 89.923641
| 38.168652
| 0
| 26.46514
| 21.805919
| 0
| 0
| 0
| 180.97
| 47.748737
| 19.178149
| 0
| 28.841093
| 11.325958
| 11.336786
| 43.18519
| 13.847474
| 0
| 15.45648
| 29.518708
| 20.228584
| 2.447237
| 60.768776
| 7.490011
| 6.151283
| -1.813585
| -0.960994
| -2.707683
| 4.681401
| 2.71497
| 0.52381
| 37
| 3
| 14
| 0
| 2
| 2
| 0
| 1
| 1
| 14
| 2
| 16
| 10
| 0
| 1
| 1
| 3
| 0.827
| 132.2531
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 4
| 4
| 0
| 0
| 0
| 3
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
|
CC(C)OC(=O)OC(C)OC(=O)C1=C(CSC2N1C(=O)C2NC(=O)C(=NOC)C3=CSC(=N3)N)COC
|
2,644
| 12.502325
| 12.502325
| 0.046128
| -1.173777
| 0.545075
| 389.433
| 370.281
| 389.104542
| 142
| 0
| 0.352465
| -0.507967
| 0.507967
| 0.352465
| 1.37037
| 2.037037
| 2.62963
| 32.166637
| 10.007003
| 2.536893
| -2.489822
| 2.403205
| -2.705643
| 7.998453
| -0.150406
| 2.650887
| 1.737985
| 849.057998
| 19.714814
| 14.455243
| 15.27174
| 12.845443
| 8.235022
| 9.283777
| 6.144268
| 7.24926
| 4.400645
| 5.702822
| 3.048312
| 4.366851
| -2.78
| 907,674.224365
| 18.994733
| 7.453069
| 3.428942
| 159.265571
| 21.263511
| 28.904106
| 0
| 5.90718
| 5.90718
| 5.969305
| 14.488984
| 4.794537
| 0
| 11.761885
| 24.284774
| 30.193027
| 5.752854
| 0
| 24.596666
| 29.54555
| 0
| 10.216698
| 5.733667
| 24.381292
| 5.752854
| 53.251104
| 0
| 5.749512
| 11.050456
| 0
| 5.749512
| 11.761885
| 50.065197
| 14.383612
| 0
| 18.52903
| 47.687652
| 0
| 0
| 0
| 132.96
| 35.241219
| 24.596666
| 0
| 11.446551
| 16.88941
| 0
| 40.927263
| 19.075777
| 0
| 5.316789
| 5.733667
| 0
| 1.389545
| 37.7312
| 20.925929
| 6.934896
| -1.707546
| 4.058473
| 3.39479
| 1.772712
| 0
| 0.277778
| 27
| 5
| 8
| 0
| 2
| 2
| 1
| 0
| 1
| 6
| 4
| 9
| 5
| 0
| 1
| 1
| 3
| 0.7067
| 99.5337
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC=CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)SC1)C(=O)O
|
2,645
| 12.384921
| 12.384921
| 0.16095
| -1.225809
| 0.460474
| 365.411
| 346.259
| 365.104542
| 134
| 0
| 0.355719
| -0.497752
| 0.497752
| 0.355719
| 1.48
| 2.24
| 2.84
| 32.166637
| 9.971387
| 2.545141
| -2.486359
| 2.399747
| -2.711571
| 7.998252
| -0.150787
| 2.638193
| 1.693783
| 714.558748
| 18.137464
| 13.598441
| 14.414937
| 11.951596
| 7.803369
| 8.852124
| 5.845067
| 6.95006
| 4.398351
| 5.651712
| 3.030814
| 4.342796
| -2.26
| 401,480.207205
| 17.559419
| 6.927854
| 3.045605
| 148.292122
| 20.893846
| 23.216719
| 5.697039
| 5.90718
| 5.90718
| 5.969305
| 14.488984
| 4.794537
| 0
| 11.761885
| 18.22806
| 18.414748
| 0
| 12.862651
| 24.227002
| 29.54555
| 0
| 10.216698
| 5.733667
| 30.299198
| 12.862651
| 35.257369
| 0
| 0
| 11.050456
| 0
| 0
| 11.761885
| 58.110307
| 19.120475
| 0
| 12.841643
| 35.257369
| 0
| 0
| 0
| 121.96
| 35.241219
| 19.490139
| 0
| 11.456204
| 12.173675
| 16.893836
| 18.871682
| 0
| 18.22806
| 5.316789
| 10.47053
| 5.062756
| 1.345512
| 37.353866
| 11.537415
| 6.634018
| -1.568857
| -1.596804
| 7.196338
| 0
| 1.369089
| 0.4375
| 25
| 4
| 8
| 1
| 2
| 3
| 0
| 0
| 0
| 6
| 3
| 9
| 5
| 0
| 1
| 1
| 3
| -0.0674
| 91.1259
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 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
|
COC1=C(N2C(C(C2=O)NC(=O)C(C3=CCC=CC3)N)SC1)C(=O)O
|
2,646
| 12.85959
| 12.85959
| 0.053785
| -5.108688
| 0.215166
| 531.548
| 512.396
| 531.064979
| 188
| 0
| 0.253258
| -0.747078
| 0.747078
| 0.253258
| 1.166667
| 1.805556
| 2.361111
| 32.239892
| 10.016202
| 2.533744
| -2.503026
| 2.401466
| -2.713153
| 7.998421
| -0.688638
| 2.819563
| 1.543902
| 1,376.517985
| 26.197942
| 18.396677
| 20.02967
| 16.98509
| 10.457255
| 12.977414
| 8.042609
| 10.604604
| 5.716569
| 8.119795
| 4.046572
| 6.202498
| -3.75
| 64,726,573.561225
| 25.346122
| 9.716308
| 4.823495
| 209.072869
| 25.504271
| 21.533841
| 24.188382
| 11.814359
| 5.90718
| 0
| 19.283521
| 12.984897
| 0
| 11.761885
| 30.331835
| 5.563451
| 23.458692
| 17.229796
| 41.822323
| 45.570856
| 0
| 10.216698
| 5.733667
| 23.210408
| 5.752854
| 77.255303
| 0
| 0
| 20.724083
| 0
| 0
| 11.761885
| 58.729868
| 31.046495
| 0
| 21.171378
| 66.1284
| 0
| 0
| 0
| 193.71
| 50.474623
| 37.255223
| 0
| 29.121552
| 5.573105
| 16.661795
| 48.79189
| 10.633467
| 0
| 5.316789
| 5.733667
| 37.006111
| 1.164753
| 49.777367
| 11.33655
| 5.437831
| -3.999054
| 8.826633
| 3.065056
| 0.076774
| -5.108688
| 0.227273
| 36
| 3
| 12
| 0
| 2
| 2
| 1
| 1
| 2
| 9
| 2
| 14
| 8
| 0
| 1
| 1
| 4
| -2.2366
| 121.0908
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 4
| 4
| 0
| 0
| 0
| 2
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)S(=O)(=O)[O-])C(=O)[O-])C[N+]4=CC=C(C=C4)C(=O)N
|
2,647
| 12.902992
| 12.902992
| 0.018715
| -4.848688
| 0.195861
| 533.564
| 512.396
| 533.079532
| 188
| 0
| 0.352382
| -0.476558
| 0.476558
| 0.352382
| 1.166667
| 1.805556
| 2.361111
| 32.239892
| 10.016202
| 2.549166
| -2.488804
| 2.403988
| -2.70745
| 7.998423
| -0.688619
| 2.819563
| 1.543902
| 1,376.517985
| 26.197942
| 18.474608
| 20.107601
| 16.98509
| 10.492645
| 13.044619
| 8.082477
| 10.688817
| 5.734981
| 8.156575
| 4.067627
| 6.242499
| -3.75
| 64,726,573.561225
| 25.346122
| 9.716308
| 4.823495
| 209.072869
| 16.156983
| 17.112753
| 24.188382
| 11.814359
| 16.025307
| 5.969305
| 23.836271
| 9.361637
| 8.417797
| 11.761885
| 30.331835
| 5.563451
| 23.458692
| 5.563451
| 41.822323
| 45.570856
| 0
| 10.216698
| 5.733667
| 23.210408
| 5.752854
| 77.255303
| 0
| 0
| 15.617556
| 0
| 0
| 11.761885
| 63.836396
| 31.046495
| 0
| 21.171378
| 66.1284
| 0
| 0
| 0
| 188.05
| 50.474623
| 37.255223
| 0
| 29.121552
| 5.573105
| 4.89991
| 48.160087
| 23.027154
| 0
| 5.316789
| 5.733667
| 35.114344
| 1.208156
| 50.082341
| 9.467961
| 5.734803
| -3.534269
| 9.115942
| 3.117707
| 0.125038
| -4.848688
| 0.227273
| 36
| 5
| 12
| 0
| 2
| 2
| 1
| 1
| 2
| 7
| 4
| 14
| 8
| 0
| 1
| 1
| 4
| -0.5593
| 125.571
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 4
| 3
| 0
| 0
| 0
| 2
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)S(=O)(=O)O)C(=O)O)C[N+]4=CC=C(C=C4)C(=O)N
|
2,648
| 13.114328
| 13.114328
| 0.026488
| -1.753219
| 0.147402
| 546.587
| 524.411
| 546.099139
| 194
| 0
| 0.349825
| -0.543191
| 0.543191
| 0.349825
| 1.351351
| 2.054054
| 2.648649
| 32.166681
| 10.019301
| 2.531707
| -2.500339
| 2.397777
| -2.713974
| 7.998364
| -0.688623
| 3.279137
| 1.551045
| 1,323.781459
| 26.905048
| 19.61242
| 21.245413
| 17.490908
| 10.832462
| 12.76087
| 8.566011
| 10.560685
| 5.537757
| 7.551281
| 3.562691
| 5.445683
| -3.98
| 130,887,863.905689
| 26.093498
| 10.17803
| 5.266772
| 218.156211
| 30.895637
| 17.109642
| 29.781687
| 5.601051
| 11.814359
| 5.969305
| 14.488984
| 14.345615
| 0
| 23.098671
| 11.22208
| 13.847474
| 28.838755
| 11.666345
| 38.795892
| 57.694884
| 0
| 15.200677
| 5.155713
| 37.408995
| 11.486521
| 52.936923
| 0
| 0
| 20.724083
| 5.131558
| 0
| 23.098671
| 67.224689
| 30.560494
| 0
| 19.541402
| 52.398708
| 0
| 0
| 0
| 191.22
| 40.769734
| 29.391204
| 0
| 28.778967
| 11.325958
| 16.236696
| 30.989422
| 29.093521
| 6.066367
| 15.45648
| 10.571256
| 1.781343
| 2.320045
| 59.634862
| 28.365059
| 3.830932
| -4.006866
| 4.364279
| 3.550427
| 2.743253
| 0
| 0.318182
| 37
| 4
| 13
| 0
| 2
| 2
| 0
| 2
| 2
| 11
| 3
| 15
| 9
| 0
| 1
| 1
| 4
| -1.2992
| 129.5559
| 2
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 2
| 2
| 4
| 3
| 0
| 0
| 0
| 4
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
|
CC(C)(C(=O)O)ON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)[O-]
|
2,649
| 13.126674
| 13.126674
| 0.036488
| -1.746274
| 0.144325
| 547.595
| 524.411
| 547.106415
| 194
| 0
| 0.352382
| -0.478227
| 0.478227
| 0.352382
| 1.297297
| 2
| 2.594595
| 32.166681
| 10.019301
| 2.54491
| -2.486746
| 2.400362
| -2.708336
| 7.998365
| -0.688604
| 3.279137
| 1.551045
| 1,323.781459
| 26.905048
| 19.651386
| 21.284379
| 17.490908
| 10.851945
| 12.780352
| 8.583707
| 10.57838
| 5.546984
| 7.560508
| 3.574273
| 5.457264
| -3.98
| 130,887,863.905689
| 26.093498
| 10.17803
| 5.266772
| 218.156211
| 26.101099
| 22.806681
| 29.781687
| 5.601051
| 11.814359
| 11.938611
| 14.488984
| 19.140153
| 0
| 23.098671
| 11.22208
| 13.847474
| 28.838755
| 0
| 38.795892
| 57.694884
| 0
| 15.200677
| 5.155713
| 37.408995
| 11.486521
| 52.936923
| 0
| 0
| 15.617556
| 5.131558
| 0
| 23.098671
| 72.331216
| 30.560494
| 0
| 19.541402
| 52.398708
| 0
| 0
| 0
| 188.39
| 40.769734
| 29.391204
| 0
| 22.234211
| 17.870715
| 11.336786
| 35.889332
| 12.393687
| 22.766201
| 15.45648
| 10.571256
| 1.809121
| 2.354767
| 59.870227
| 26.342809
| 4.03975
| -3.655324
| 4.435652
| 3.591244
| 2.795087
| 0
| 0.318182
| 37
| 5
| 13
| 0
| 2
| 2
| 0
| 2
| 2
| 10
| 4
| 15
| 9
| 0
| 1
| 1
| 4
| 0.0355
| 132.1847
| 2
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 2
| 2
| 4
| 2
| 0
| 0
| 0
| 4
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
|
CC(C)(C(=O)O)ON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)O
|
2,650
| 13.298518
| 13.298518
| 0.042531
| -0.981161
| 0.127297
| 593.648
| 566.432
| 593.147486
| 214
| 0
| 0.357517
| -0.427438
| 0.427438
| 0.357517
| 1.275
| 2.025
| 2.625
| 32.166681
| 9.975344
| 2.545318
| -2.491803
| 2.407294
| -2.70777
| 7.998374
| -0.173005
| 3.513631
| 1.532354
| 1,394.806467
| 29.189505
| 22.235451
| 23.868444
| 18.900104
| 11.791936
| 13.720344
| 9.605049
| 11.599722
| 5.566937
| 7.580461
| 3.67752
| 5.560511
| -4.06
| 524,939,618.485588
| 28.935566
| 11.585808
| 6.062311
| 235.80842
| 25.361771
| 29.916478
| 16.667648
| 6.792942
| 11.814359
| 11.938611
| 19.283521
| 9.778516
| 4.796506
| 33.296034
| 5.155713
| 38.481438
| 11.132916
| 11.959747
| 33.489463
| 57.694884
| 0
| 35.407932
| 10.570703
| 45.655419
| 25.389261
| 28.168539
| 0
| 0
| 11.050456
| 5.131558
| 0
| 23.098671
| 90.627105
| 40.03422
| 12.338728
| 32.289544
| 21.805919
| 0
| 0
| 0
| 206.11
| 47.376616
| 19.178149
| 0
| 34.531821
| 11.397509
| 11.336786
| 33.948161
| 27.694949
| 0
| 30.867229
| 20.044982
| 10.266901
| 2.438741
| 62.932812
| 19.402687
| 5.348394
| -1.988974
| -0.981161
| 0
| 6.062059
| 1.268542
| 0.5
| 40
| 3
| 16
| 0
| 2
| 2
| 0
| 2
| 2
| 16
| 2
| 18
| 9
| 0
| 1
| 1
| 4
| -0.18508
| 141.1811
| 0
| 0
| 0
| 1
| 0
| 5
| 0
| 0
| 0
| 0
| 4
| 4
| 0
| 0
| 0
| 7
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
|
CC1=NN(N=N1)CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)OCOC(=O)C(C)(C)C
|
2,651
| 12.553422
| 12.553422
| 0.016907
| -1.162055
| 0.404252
| 440.492
| 428.396
| 440.014364
| 146
| 0
| 0.352158
| -0.476561
| 0.476561
| 0.352158
| 1.392857
| 2.25
| 2.928571
| 32.194683
| 10.030577
| 2.536268
| -2.490296
| 2.41166
| -2.703842
| 8.014295
| -0.150373
| 3.370457
| 1.439763
| 931.750116
| 19.672998
| 13.95792
| 16.40741
| 13.541714
| 7.83417
| 10.748176
| 5.713023
| 8.873702
| 3.973285
| 7.259521
| 2.787963
| 5.761314
| -2.52
| 3,275,781.029279
| 18.825316
| 7.843865
| 3.591345
| 169.302918
| 10.423316
| 35.495369
| 4.339656
| 5.90718
| 5.90718
| 5.969305
| 14.488984
| 9.47634
| 0
| 27.05793
| 23.098671
| 15.999875
| 11.505707
| 0
| 19.490139
| 52.644221
| 0
| 40.621317
| 0
| 22.300126
| 11.505707
| 23.108003
| 0
| 0
| 5.316789
| 0
| 0
| 34.860556
| 81.116141
| 20.928368
| 0
| 0
| 27.447659
| 0
| 0
| 0
| 156.09
| 29.199378
| 19.490139
| 0
| 12.241796
| 17.078812
| 4.339656
| 50.769589
| 5.510539
| 0
| 31.039604
| 0
| 1.96052
| 4.16076
| 37.687831
| 29.939099
| 2.221979
| -1.189639
| -0.777133
| 1.288713
| -0.125463
| 0
| 0.384615
| 28
| 2
| 12
| 0
| 2
| 2
| 0
| 2
| 2
| 12
| 2
| 15
| 7
| 0
| 1
| 1
| 4
| -0.9445
| 98.1345
| 1
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 7
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
|
C1C(=C(N2C(S1)C(C2=O)NC(=O)CN3C=NN=N3)C(=O)O)CSC4=NN=CS4
|
2,652
| 12.644673
| 12.644673
| 0.007954
| -1.209798
| 0.37181
| 410.433
| 396.321
| 410.035476
| 142
| 0
| 0.351836
| -0.481002
| 0.481002
| 0.351836
| 1.407407
| 2.148148
| 2.740741
| 32.16668
| 10.033971
| 2.524345
| -2.477991
| 2.373093
| -2.697954
| 7.997914
| -0.149659
| 3.041452
| 1.777936
| 892.623261
| 19.714814
| 13.616659
| 15.249652
| 12.790601
| 7.615974
| 9.544382
| 5.564432
| 7.603764
| 3.875372
| 5.732885
| 2.671345
| 4.429147
| -2.86
| 1,004,655.30456
| 18.917024
| 7.40418
| 3.6621
| 160.287104
| 21.263511
| 17.112753
| 5.131558
| 0
| 11.814359
| 11.938611
| 19.283521
| 9.778516
| 0
| 23.098671
| 6.07602
| 6.07602
| 11.132916
| 17.687854
| 29.391204
| 57.556304
| 0
| 15.200677
| 0
| 17.836535
| 11.486521
| 28.92307
| 0
| 0
| 11.050456
| 5.131558
| 0
| 23.098671
| 61.01848
| 19.178149
| 0
| 12.11475
| 23.229142
| 0
| 5.573105
| 0
| 162.92
| 41.589505
| 19.178149
| 0
| 22.09563
| 5.752854
| 16.236696
| 29.293988
| 0
| 0
| 10.300767
| 15.946722
| 0
| 2.413011
| 52.146863
| 21.776333
| 5.6647
| -3.157122
| -0.907629
| 2.23051
| 0
| 0
| 0.266667
| 27
| 5
| 10
| 0
| 2
| 2
| 0
| 1
| 1
| 8
| 4
| 12
| 6
| 0
| 1
| 1
| 3
| -0.0482
| 97.4977
| 2
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 2
| 2
| 4
| 2
| 0
| 0
| 0
| 2
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
| 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
| 1
| 0
| 0
| 0
| 0
|
C1C=C(N2C(S1)C(C2=O)NC(=O)C(=CCC(=O)O)C3=CSC(=N3)N)C(=O)O
|
2,653
| 12.472506
| 12.472506
| 0.071939
| -1.177769
| 0.348318
| 383.411
| 370.307
| 383.035811
| 132
| 0
| 0.351836
| -0.476569
| 0.476569
| 0.351836
| 1.56
| 2.32
| 2.92
| 32.16668
| 10.045459
| 2.525906
| -2.477043
| 2.36948
| -2.702517
| 7.997915
| -0.1496
| 3.017471
| 1.753341
| 804.485309
| 18.137464
| 12.832202
| 14.465195
| 11.934759
| 6.952196
| 8.880603
| 4.971238
| 7.01057
| 3.514258
| 5.37177
| 2.439878
| 4.182343
| -2.6
| 444,536.889734
| 17.230422
| 6.72158
| 3.048534
| 149.253973
| 20.994572
| 29.916478
| 10.843243
| 0
| 11.814359
| 5.969305
| 14.488984
| 9.778516
| 0
| 23.098671
| 5.155713
| 6.07602
| 11.132916
| 0
| 24.327728
| 51.725579
| 0
| 15.200677
| 5.155713
| 11.415714
| 18.596319
| 22.84705
| 0
| 0
| 11.050456
| 5.131558
| 0
| 23.098671
| 62.76413
| 19.2212
| 0
| 5.693928
| 22.308835
| 0
| 0
| 0
| 147.21
| 29.199378
| 14.383612
| 0
| 22.234211
| 5.752854
| 16.236696
| 24.947703
| 5.380063
| 0
| 20.294068
| 10.840195
| 0
| 2.494046
| 45.719542
| 16.678327
| 5.601552
| -1.890439
| -0.848529
| 1.467566
| 0
| 1.277935
| 0.307692
| 25
| 4
| 10
| 0
| 2
| 2
| 0
| 1
| 1
| 9
| 3
| 12
| 5
| 0
| 1
| 1
| 3
| -0.5558
| 90.8139
| 1
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 3
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
|
CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=CCS3)C(=O)O
|
2,654
| 12.882083
| 12.882083
| 0.041563
| -1.566214
| 0.142959
| 552.576
| 536.448
| 552.031505
| 190
| 0
| 0.284408
| -0.85352
| 0.85352
| 0.284408
| 1.388889
| 2.138889
| 2.777778
| 32.168026
| 10.025648
| 2.527354
| -2.5039
| 2.408203
| -2.712402
| 8.005511
| -0.301312
| 3.266456
| 1.507134
| 1,370.63648
| 26.145535
| 18.489379
| 20.938869
| 17.1163
| 9.885585
| 12.799591
| 7.210974
| 10.148146
| 4.962701
| 8.082734
| 3.390755
| 6.330962
| -3.64
| 86,964,842.007646
| 25.452832
| 10.151914
| 4.732985
| 213.957186
| 30.895637
| 24.219439
| 15.99968
| 0
| 17.373626
| 0
| 19.283521
| 9.665781
| 10.08266
| 23.098671
| 16.917598
| 5.573105
| 23.933442
| 17.546333
| 29.434255
| 63.487464
| 0
| 29.96514
| 12.203385
| 16.57215
| 24.349172
| 32.697939
| 0
| 5.879988
| 26.822778
| 5.131558
| 5.879988
| 34.860556
| 78.17492
| 26.268872
| 0
| 5.693928
| 31.756893
| 0
| 0
| 0
| 220.88
| 40.638634
| 29.391204
| 0
| 38.896354
| 5.573105
| 32.680383
| 31.299417
| 0
| 0
| 25.53914
| 10.571256
| 1.112981
| 3.306429
| 62.524836
| 34.091298
| 4.572418
| -3.741655
| -1.027427
| 0
| 0
| 2.66112
| 0.333333
| 36
| 3
| 15
| 0
| 2
| 2
| 0
| 2
| 2
| 16
| 2
| 18
| 8
| 0
| 1
| 1
| 4
| -3.1657
| 124.5711
| 1
| 0
| 0
| 1
| 0
| 4
| 0
| 0
| 1
| 1
| 3
| 3
| 0
| 0
| 0
| 6
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
|
CN1C(=NC(=O)C(=N1)[O-])SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)[O-]
|
2,655
| 12.91486
| 12.91486
| 0.101563
| -1.308402
| 0.095298
| 554.592
| 536.448
| 554.046058
| 190
| 0
| 0.352159
| -0.476561
| 0.476561
| 0.352159
| 1.388889
| 2.138889
| 2.777778
| 32.168026
| 10.025648
| 2.540355
| -2.490081
| 2.410328
| -2.706806
| 8.005511
| -0.14974
| 3.266456
| 1.511846
| 1,428.122669
| 26.145535
| 18.581131
| 21.030621
| 17.1163
| 9.955067
| 12.869074
| 7.299854
| 10.237027
| 5.02174
| 8.151411
| 3.437513
| 6.389353
| -3.64
| 86,964,842.007646
| 25.452832
| 10.151914
| 4.732985
| 213.324475
| 20.994572
| 29.916478
| 15.99968
| 0
| 11.814359
| 17.087839
| 33.858543
| 9.778516
| 4.983979
| 23.098671
| 16.917598
| 5.573105
| 23.933442
| 0
| 24.327728
| 63.487464
| 0
| 29.96514
| 12.203385
| 16.57215
| 24.349172
| 43.051743
| 0
| 0
| 22.16899
| 5.131558
| 0
| 34.860556
| 83.281447
| 26.268872
| 0
| 5.693928
| 36.55143
| 0
| 0
| 0
| 214.96
| 40.317912
| 29.079213
| 0
| 38.896354
| 5.573105
| 27.998581
| 35.98122
| 0
| 0
| 25.53914
| 10.571256
| 1.253606
| 3.409944
| 74.251142
| 19.641881
| 3.998126
| -2.297969
| -0.99465
| 0
| 0
| 2.737919
| 0.333333
| 36
| 5
| 15
| 0
| 2
| 2
| 0
| 2
| 2
| 14
| 4
| 18
| 8
| 0
| 1
| 1
| 4
| -1.6113
| 130.5796
| 1
| 0
| 0
| 1
| 0
| 4
| 1
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 5
| 2
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
|
CN1C(=NC(=O)C(=O)N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O
|
2,656
| 12.542599
| 12.542599
| 0.130077
| -1.60304
| 0.288788
| 423.383
| 408.263
| 423.061608
| 154
| 0
| 0.404317
| -0.543193
| 0.543193
| 0.404317
| 1.482759
| 2.241379
| 2.827586
| 32.166637
| 10.022925
| 2.528377
| -2.502456
| 2.396759
| -2.712702
| 7.998379
| -0.301336
| 3.21177
| 1.765645
| 910.03054
| 21.129028
| 14.946977
| 15.763474
| 13.845443
| 8.109273
| 9.158028
| 5.808038
| 6.91303
| 4.068062
| 5.407695
| 2.853533
| 4.180806
| -3.48
| 2,993,394.942742
| 20.259314
| 8.261449
| 3.892718
| 167.193243
| 34.943123
| 25.132393
| 5.760247
| 5.711685
| 11.814359
| 6.09324
| 14.488984
| 4.794537
| 0
| 11.761885
| 5.155713
| 12.132734
| 11.325958
| 17.929508
| 38.276279
| 41.350475
| 0
| 10.216698
| 10.88938
| 11.415714
| 19.469533
| 35.426288
| 0
| 0
| 16.156983
| 4.794537
| 0
| 11.761885
| 65.373746
| 23.958063
| 0
| 5.760247
| 39.238905
| 0
| 0
| 0
| 176.59
| 40.989658
| 24.284676
| 0
| 29.404773
| 0
| 4.89991
| 31.201213
| 6.066367
| 0
| 20.046953
| 10.150818
| 9.752141
| 1.184998
| 53.031179
| 16.968617
| 4.475593
| -2.737776
| 2.036628
| 0.262462
| -0.386596
| 1.246089
| 0.3125
| 29
| 3
| 12
| 0
| 2
| 2
| 0
| 1
| 1
| 10
| 2
| 13
| 7
| 0
| 1
| 1
| 3
| -1.8707
| 94.8451
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 4
| 4
| 0
| 0
| 0
| 2
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CON=C(C1=CC=CO1)C(=O)NC2C3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)[O-]
|
2,657
| 12.570377
| 12.570377
| 0.140077
| -1.35304
| 0.295008
| 424.391
| 408.263
| 424.068884
| 154
| 0
| 0.404317
| -0.476559
| 0.476559
| 0.404317
| 1.482759
| 2.241379
| 2.827586
| 32.166637
| 10.022925
| 2.541487
| -2.488726
| 2.399349
| -2.707076
| 7.99838
| -0.149824
| 3.21177
| 1.765645
| 910.03054
| 21.129028
| 14.985942
| 15.802439
| 13.845443
| 8.128756
| 9.17751
| 5.825733
| 6.930726
| 4.077289
| 5.416922
| 2.865114
| 4.192388
| -3.48
| 2,993,394.942742
| 20.259314
| 8.261449
| 3.892718
| 167.193243
| 30.148586
| 30.829432
| 5.760247
| 5.711685
| 11.814359
| 12.062545
| 14.488984
| 9.589074
| 0
| 11.761885
| 5.155713
| 12.132734
| 11.325958
| 6.263163
| 38.276279
| 41.350475
| 0
| 10.216698
| 10.88938
| 11.415714
| 19.469533
| 35.426288
| 0
| 0
| 11.050456
| 4.794537
| 0
| 11.761885
| 70.480274
| 23.958063
| 0
| 5.760247
| 39.238905
| 0
| 0
| 0
| 173.76
| 35.292618
| 24.284676
| 0
| 35.101812
| 0
| 4.89991
| 31.201213
| 6.066367
| 0
| 20.046953
| 10.150818
| 9.788183
| 1.212775
| 53.268803
| 14.992682
| 4.677175
| -2.382151
| 2.079614
| 0.289815
| -0.346596
| 1.253033
| 0.3125
| 29
| 4
| 12
| 0
| 2
| 2
| 0
| 1
| 1
| 9
| 3
| 13
| 7
| 0
| 1
| 1
| 3
| -0.536
| 97.4739
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 4
| 3
| 0
| 0
| 0
| 2
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CON=C(C1=CC=CO1)C(=O)NC2C3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O
|
2,658
| 13.009043
| 13.009043
| 0.116446
| -1.242139
| 0.147472
| 510.481
| 488.305
| 510.105664
| 188
| 0
| 0.404317
| -0.471898
| 0.471898
| 0.404317
| 1.342857
| 2.085714
| 2.685714
| 32.166638
| 10.019486
| 2.546051
| -2.492213
| 2.405247
| -2.708226
| 7.998387
| -0.182266
| 3.319779
| 1.803859
| 1,083.66346
| 25.697942
| 18.840824
| 19.65732
| 16.633137
| 10.053196
| 11.101951
| 7.137675
| 8.242668
| 4.713035
| 6.052668
| 3.330683
| 4.657957
| -4.01
| 42,836,209.004104
| 25.610018
| 10.943882
| 5.737967
| 202.24739
| 34.515784
| 30.829432
| 5.711685
| 6.290027
| 11.814359
| 18.031851
| 19.283521
| 9.589074
| 0
| 11.761885
| 5.155713
| 6.066367
| 30.736884
| 12.526326
| 47.438014
| 47.31978
| 0
| 10.216698
| 10.88938
| 31.553215
| 19.469533
| 35.426288
| 0
| 0
| 11.050456
| 4.794537
| 0
| 11.761885
| 77.633078
| 38.226326
| 0
| 19.410926
| 39.435701
| 0
| 0
| 0
| 189.06
| 47.55195
| 23.972686
| 0
| 29.341564
| 5.563451
| 11.823647
| 44.388113
| 0
| 0
| 10.472501
| 29.198996
| 19.684503
| 1.217421
| 66.722734
| 5.586931
| 5.298646
| -2.829949
| 0.488106
| 0.312701
| 2.092549
| 1.259691
| 0.4
| 35
| 3
| 14
| 0
| 2
| 2
| 0
| 1
| 1
| 12
| 2
| 15
| 9
| 0
| 1
| 1
| 3
| -0.1683
| 117.1581
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 5
| 0
| 0
| 0
| 2
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 2
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(OC(=O)C)OC(=O)C1=C(CSC2N1C(=O)C2NC(=O)C(=NOC)C3=COC=C3)COC(=O)N
|
2,659
| 12.359648
| 12.359648
| 0.004991
| -0.65463
| 0.505164
| 436.592
| 400.304
| 436.26136
| 172
| 0
| 0.308856
| -0.504107
| 0.504107
| 0.308856
| 0.9375
| 1.625
| 2.3125
| 16.368052
| 9.342498
| 2.667268
| -2.694683
| 2.74923
| -2.617364
| 6.051935
| -0.177916
| 2.725378
| 1.630782
| 1,059.303389
| 23.319626
| 20.047423
| 20.047423
| 14.79073
| 12.131318
| 12.131318
| 12.512425
| 12.512425
| 10.974209
| 10.974209
| 8.394841
| 8.394841
| -2.1
| 10,343,875.763923
| 21.730388
| 6.269784
| 2.497982
| 190.716632
| 10.213055
| 0
| 5.759165
| 5.783245
| 0
| 5.969305
| 9.589074
| 0
| 0
| 0
| 45.420094
| 97.330615
| 5.41499
| 5.41499
| 19.802129
| 11.75255
| 0
| 0
| 32.992858
| 79.564437
| 0
| 46.782559
| 0
| 0
| 0
| 0
| 0
| 0
| 21.965605
| 9.589074
| 32.992858
| 79.564437
| 46.782559
| 0
| 0
| 0
| 74.6
| 11.384296
| 19.802129
| 0
| 33.202372
| 5.917906
| 56.09196
| 5.573105
| 12.15204
| 6.923737
| 39.846989
| 0
| 0
| 0
| 24.568212
| 20.020549
| 2.610832
| -0.793448
| 0
| 14.232177
| 11.445011
| 0
| 0.642857
| 32
| 2
| 4
| 5
| 0
| 5
| 0
| 0
| 0
| 3
| 2
| 4
| 1
| 3
| 0
| 3
| 5
| 6.3076
| 123.9476
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 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
|
CC12CCC(CC1C3(CCC4(C(=CC=C5C4=CC(=O)C(=C5)O)C3(CC2)C)C)C)(C)C(=O)O
|
2,660
| 13.125484
| 13.125484
| 0.137651
| -4.605917
| 0.754105
| 381.379
| 367.267
| 381.075882
| 136
| 0
| 0.434699
| -0.232505
| 0.434699
| 0.232505
| 1
| 1.576923
| 2.076923
| 32.233117
| 10.094579
| 2.349148
| -2.085321
| 2.329747
| -2.119617
| 7.887603
| -0.140889
| 3.002355
| 2.16067
| 1,038.352309
| 19.11252
| 13.526568
| 14.343065
| 12.05368
| 7.431012
| 8.977331
| 5.729317
| 7.29074
| 3.756951
| 4.686182
| 2.42342
| 2.93886
| -2.65
| 574,866.952209
| 18.150392
| 6.257289
| 3.630383
| 147.479982
| 0
| 0
| 5.693928
| 10.023291
| 0
| 6.176299
| 0
| 18.238574
| 18.269927
| 0
| 29.82892
| 37.255573
| 5.563451
| 16.276798
| 21.589042
| 10.023291
| 0
| 9.780485
| 5.138974
| 17.995519
| 0
| 65.854683
| 0
| 16.944766
| 5.138974
| 13.171245
| 0
| 0
| 18.198282
| 16.19959
| 6.923737
| 11.257379
| 59.492787
| 0
| 16.944766
| 0
| 77.98
| 21.893518
| 21.589042
| 0
| 16.276798
| 5.563451
| 16.311621
| 24.265468
| 24.265468
| 6.923737
| 5.098682
| 5.138974
| 63.188196
| 0
| -0.137651
| 8.696206
| 0.995594
| 0
| 13.057513
| -4.605917
| 1.869249
| -3.896523
| 0.117647
| 26
| 2
| 5
| 0
| 0
| 0
| 2
| 1
| 3
| 4
| 1
| 9
| 3
| 0
| 0
| 0
| 3
| 3.51392
| 90.1122
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F
|
2,661
| 12.16735
| 12.16735
| 0.064001
| -0.702705
| 0.57406
| 379.501
| 346.237
| 379.247107
| 152
| 0
| 0.321319
| -0.49008
| 0.49008
| 0.321319
| 1.222222
| 1.851852
| 2.37037
| 16.489979
| 10.095593
| 2.160115
| -2.229881
| 2.2378
| -2.420642
| 5.987965
| 0.094994
| 2.586326
| 2.787158
| 636.604261
| 20.61252
| 17.257
| 17.257
| 12.567899
| 9.337606
| 9.337606
| 7.465296
| 7.465296
| 3.960023
| 3.960023
| 2.390981
| 2.390981
| -2.12
| 438,030.538681
| 22.920193
| 10.275274
| 7.96726
| 161.630974
| 25.376877
| 18.46036
| 5.783245
| 0
| 0
| 6.031115
| 4.794537
| 4.794537
| 0
| 0
| 0
| 59.741524
| 30.860581
| 5.563451
| 19.432465
| 17.501746
| 0
| 10.216698
| 0
| 53.185315
| 31.55794
| 23.762553
| 0
| 5.749512
| 15.37044
| 10.481923
| 5.749512
| 0
| 59.704839
| 0
| 0
| 51.900412
| 18.199101
| 0
| 0
| 0
| 90.9
| 6.103966
| 14.695602
| 0
| 23.960167
| 36.634619
| 0
| 6.923737
| 23.099011
| 34.618686
| 10.633577
| 4.736863
| 5.641273
| 0
| 25.790904
| 16.04374
| 0.790461
| 0.212399
| 4.701077
| -0.702705
| 12.939516
| 0
| 0.6
| 27
| 3
| 7
| 0
| 0
| 0
| 1
| 0
| 1
| 5
| 3
| 7
| 9
| 0
| 0
| 0
| 1
| 2.8907
| 107.6437
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 1
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
|
CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C
|
2,662
| 12.021842
| 12.021842
| 0.055018
| -0.616347
| 0.649476
| 360.318
| 344.19
| 360.084517
| 136
| 0
| 0.227525
| -0.504239
| 0.504239
| 0.227525
| 0.884615
| 1.538462
| 2.115385
| 16.490862
| 10.035238
| 2.282822
| -2.171802
| 2.510495
| -2.064243
| 5.840151
| 0.348035
| 2.608788
| 2.358265
| 1,005.105586
| 19.007707
| 14.192283
| 14.192283
| 12.421453
| 7.435694
| 7.435694
| 5.329364
| 5.329364
| 3.903677
| 3.903677
| 2.69831
| 2.69831
| -3.55
| 653,877.132727
| 17.278785
| 6.396027
| 2.516109
| 147.309119
| 33.947322
| 11.323699
| 28.758295
| 16.927814
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 0
| 18.199101
| 11.629819
| 21.329393
| 33.947322
| 0
| 0
| 0
| 0
| 0
| 21.329393
| 34.488796
| 0
| 57.144469
| 19.639379
| 0
| 34.497071
| 0
| 36.648975
| 0
| 0
| 0
| 33.477156
| 0
| 22.647398
| 0
| 118.59
| 16.927814
| 20.114119
| 0
| 40.081994
| 5.563451
| 6.066367
| 33.462127
| 6.066367
| 0
| 0
| 18.62774
| 20.754326
| 0
| 12.021842
| 30.790389
| -0.380338
| -1.311377
| 5.518785
| 0
| 0
| 3.939707
| 0.166667
| 26
| 3
| 8
| 1
| 1
| 2
| 1
| 0
| 1
| 8
| 3
| 8
| 4
| 0
| 0
| 0
| 3
| 2.5542
| 91.6864
| 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
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=C(C=C(C=C1)C2=C(C(=C3C(=CC(=O)C(=C3O)OC)O2)O)OC)O
|
2,663
| 10.286686
| 10.286686
| 0.240584
| 0.240584
| 0.646763
| 466.622
| 428.318
| 466.283158
| 184
| 0
| 0.160567
| -0.504248
| 0.504248
| 0.160567
| 0.911765
| 1.617647
| 2.352941
| 16.508237
| 9.720611
| 2.397433
| -2.479882
| 2.474958
| -2.46425
| 5.501169
| 0.043447
| 2.865897
| 1.430029
| 1,039.551558
| 23.819262
| 20.894828
| 20.894828
| 16.553906
| 12.677395
| 12.677395
| 10.046132
| 10.046132
| 8.439231
| 8.439231
| 6.591111
| 6.591111
| -2.44
| 66,912,740.761878
| 23.308815
| 9.666105
| 4.113552
| 202.754643
| 24.633905
| 0
| 22.998047
| 0
| 0
| 0
| 4.89991
| 0
| 0
| 0
| 13.344559
| 90.583129
| 25.173194
| 21.329393
| 19.317116
| 0
| 0
| 10.216698
| 11.835812
| 51.111527
| 40.963662
| 46.519274
| 0
| 22.998047
| 19.527377
| 0
| 22.998047
| 0
| 50.970099
| 12.841643
| 11.835812
| 60.52369
| 24.265468
| 0
| 0
| 0
| 63.19
| 0
| 5.106527
| 0
| 11.791353
| 23.627165
| 56.816579
| 28.674628
| 21.329393
| 12.132734
| 29.27317
| 14.210589
| 16.673032
| 0
| 2.696654
| 14.06188
| 5.33519
| 3.763719
| 9.064985
| 5.464358
| 5.546497
| 5.060351
| 0.571429
| 34
| 2
| 6
| 0
| 3
| 3
| 2
| 0
| 2
| 6
| 2
| 6
| 6
| 0
| 1
| 1
| 5
| 4.6404
| 133.1755
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 4
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)O)OC)OC)OC
|
2,664
| 12.310562
| 12.310562
| 0.015377
| -1.127858
| 0.681613
| 347.396
| 330.26
| 347.093977
| 126
| 0
| 0.352115
| -0.476561
| 0.476561
| 0.352115
| 1.375
| 2.041667
| 2.666667
| 32.166637
| 10.012944
| 2.534274
| -2.48953
| 2.397055
| -2.705383
| 7.998327
| -0.150444
| 2.585086
| 1.714485
| 734.097888
| 17.430357
| 12.93068
| 13.747176
| 11.413591
| 7.401373
| 8.450128
| 5.718511
| 6.823503
| 4.100368
| 5.524552
| 2.830122
| 4.122878
| -2.32
| 232,419.899411
| 16.534724
| 6.291454
| 2.673657
| 142.431056
| 16.156983
| 23.154594
| 0
| 5.90718
| 5.90718
| 5.969305
| 14.488984
| 4.794537
| 0
| 11.761885
| 30.331835
| 18.060293
| 5.752854
| 0
| 19.490139
| 29.54555
| 0
| 10.216698
| 5.733667
| 24.381292
| 5.752854
| 47.165431
| 0
| 0
| 11.050456
| 0
| 0
| 11.761885
| 44.958669
| 14.383612
| 0
| 18.52903
| 41.601979
| 0
| 0
| 0
| 112.73
| 35.241219
| 19.490139
| 0
| 5.697039
| 16.88941
| 0
| 16.661795
| 31.189205
| 6.066367
| 5.316789
| 5.733667
| 0
| 1.431943
| 37.207407
| 11.528112
| 7.236306
| -1.495252
| 7.233171
| 0
| 1.691645
| 0
| 0.3125
| 24
| 4
| 7
| 0
| 2
| 2
| 1
| 0
| 1
| 5
| 3
| 8
| 4
| 0
| 1
| 1
| 3
| 0.4449
| 88.7289
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=CC=C3)N)SC1)C(=O)O
|
2,665
| 11.973403
| 11.973403
| 0.100098
| -1.057999
| 0.668738
| 340.426
| 324.298
| 340.055149
| 118
| 0
| 0.351457
| -0.476576
| 0.476576
| 0.351457
| 1.590909
| 2.363636
| 2.954545
| 32.166679
| 10.185973
| 2.294838
| -2.296609
| 2.235537
| -2.51314
| 7.99713
| -0.132861
| 2.976523
| 1.983213
| 597.993825
| 16.11252
| 11.86677
| 13.499763
| 10.507239
| 6.59178
| 8.520188
| 4.821945
| 6.984067
| 3.121956
| 5.368208
| 2.021204
| 3.839302
| -1.8
| 102,681.115737
| 16.568459
| 7.45896
| 4.108763
| 135.527388
| 20.534642
| 23.398913
| 0
| 5.90718
| 0
| 5.969305
| 4.794537
| 4.794537
| 0
| 23.098671
| 6.066367
| 23.943272
| 10.630001
| 6.420822
| 19.490139
| 41.261316
| 0
| 10.633577
| 0
| 24.760272
| 5.752854
| 33.660088
| 0
| 0
| 10.633577
| 0
| 0
| 23.098671
| 40.43774
| 20.804433
| 0
| 11.800884
| 28.782941
| 0
| 0
| 0
| 95.5
| 17.385019
| 14.383612
| 0
| 18.025041
| 17.612119
| 4.877147
| 23.098671
| 6.923737
| 17.512797
| 10.633577
| 5.106527
| 0
| 2.87037
| 35.306398
| 15.990987
| 0.811497
| -0.812766
| 2.928629
| 0.844405
| 1.727146
| 0
| 0.357143
| 22
| 3
| 6
| 0
| 1
| 1
| 0
| 1
| 1
| 6
| 3
| 8
| 6
| 0
| 0
| 0
| 2
| 0.9954
| 85.7352
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
|
CC1=C(NC(SC1)C(C=O)NC(=O)CC2=CC=CS2)C(=O)O
|
2,666
| 12.368498
| 12.368498
| 0.010882
| -1.561818
| 0.270351
| 414.416
| 394.256
| 414.097659
| 154
| 0
| 0.319968
| -0.543193
| 0.543193
| 0.319968
| 1.428571
| 2.107143
| 2.678571
| 32.166637
| 10.021043
| 2.523331
| -2.503371
| 2.396721
| -2.708176
| 7.99837
| -0.30136
| 2.624641
| 1.955864
| 737.401005
| 21.007707
| 15.005348
| 15.821845
| 13.128805
| 8.422541
| 9.471296
| 6.311826
| 7.416818
| 4.242905
| 5.582538
| 2.823131
| 4.150405
| -2.6
| 863,378.179958
| 21.697291
| 9.060645
| 4.811251
| 163.794437
| 30.794911
| 24.064436
| 0
| 5.90718
| 5.90718
| 11.938611
| 24.078058
| 0
| 0
| 11.761885
| 0
| 12.841643
| 24.670517
| 11.666345
| 38.922604
| 41.48416
| 0
| 10.216698
| 5.733667
| 43.643757
| 12.359736
| 11.270144
| 0
| 0
| 16.156983
| 0
| 0
| 11.761885
| 69.546002
| 28.709549
| 0
| 26.186202
| 11.270144
| 0
| 0
| 0
| 179.16
| 47.17983
| 29.079213
| 0
| 42.892344
| 0
| 4.89991
| 18.685622
| 0
| 0
| 5.316789
| 15.577058
| 4.815487
| 1.232761
| 58.445794
| 22.101721
| 5.264936
| -4.165144
| -1.954441
| 0.337545
| 0.921341
| 0
| 0.5625
| 28
| 4
| 11
| 0
| 2
| 2
| 0
| 0
| 0
| 9
| 3
| 12
| 9
| 0
| 1
| 1
| 2
| -2.4644
| 93.1509
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 5
| 4
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
| 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
|
CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CCCC(C(=O)O)N)SC1)C(=O)[O-]
|
2,667
| 12.396276
| 12.396276
| 0.001464
| -1.311818
| 0.266085
| 415.424
| 394.256
| 415.104936
| 154
| 0
| 0.352261
| -0.480086
| 0.480086
| 0.352261
| 1.357143
| 2.035714
| 2.607143
| 32.166637
| 10.021043
| 2.53695
| -2.489706
| 2.399311
| -2.702248
| 7.998371
| -0.150609
| 2.624641
| 1.955864
| 737.401005
| 21.007707
| 15.044314
| 15.86081
| 13.128805
| 8.442024
| 9.490779
| 6.329521
| 7.434513
| 4.252132
| 5.591766
| 2.834713
| 4.161987
| -2.6
| 863,378.179958
| 21.697291
| 9.060645
| 4.811251
| 163.794437
| 26.000374
| 29.761476
| 0
| 5.90718
| 5.90718
| 17.907916
| 24.078058
| 4.794537
| 0
| 11.761885
| 0
| 12.841643
| 24.670517
| 0
| 38.922604
| 41.48416
| 0
| 10.216698
| 5.733667
| 43.643757
| 12.359736
| 11.270144
| 0
| 0
| 11.050456
| 0
| 0
| 11.761885
| 74.65253
| 28.709549
| 0
| 26.186202
| 11.270144
| 0
| 0
| 0
| 176.33
| 47.17983
| 29.079213
| 0
| 37.31924
| 5.573105
| 4.89991
| 18.685622
| 0
| 0
| 5.316789
| 15.577058
| 4.843265
| 1.260539
| 58.680256
| 20.139267
| 5.444464
| -3.793193
| -1.919719
| 0.368155
| 0.976966
| 0
| 0.5625
| 28
| 5
| 11
| 0
| 2
| 2
| 0
| 0
| 0
| 8
| 4
| 12
| 9
| 0
| 1
| 1
| 2
| -1.1297
| 95.7797
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 5
| 3
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
| 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
|
CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CCCC(C(=O)O)N)SC1)C(=O)O
|
2,668
| 12.399913
| 12.399913
| 0.166386
| -1.505404
| 0.498004
| 395.438
| 380.318
| 395.037702
| 138
| 0
| 0.302451
| -0.543193
| 0.543193
| 0.302451
| 1.423077
| 2.192308
| 2.807692
| 32.16668
| 10.02496
| 2.523607
| -2.503203
| 2.396766
| -2.709204
| 7.998374
| -0.301352
| 3.090277
| 1.691538
| 788.670447
| 18.844571
| 13.721272
| 15.354265
| 12.379918
| 7.713275
| 9.641683
| 5.731007
| 7.868245
| 3.921629
| 6.13765
| 2.767395
| 4.798159
| -2.33
| 697,024.439176
| 18.460759
| 7.502018
| 3.606102
| 156.73648
| 19.954716
| 18.022596
| 0
| 5.90718
| 5.90718
| 5.969305
| 19.283521
| 0
| 0
| 23.098671
| 6.066367
| 11.44643
| 23.126843
| 18.087166
| 29.021539
| 46.851641
| 0
| 10.216698
| 0
| 24.760272
| 12.359736
| 33.660088
| 0
| 0
| 10.423316
| 0
| 0
| 23.098671
| 52.428329
| 30.335833
| 0
| 11.800884
| 28.782941
| 0
| 0
| 0
| 115.84
| 29.261504
| 24.284676
| 0
| 30.384776
| 5.573105
| 9.777057
| 30.022408
| 0
| 17.512797
| 5.316789
| 4.736863
| 4.847006
| 2.752034
| 48.915967
| 15.497441
| 0.029554
| -2.592931
| 2.881054
| 0.166386
| 1.003488
| 0
| 0.375
| 26
| 1
| 8
| 0
| 2
| 2
| 0
| 1
| 1
| 8
| 1
| 10
| 6
| 0
| 1
| 1
| 3
| -0.7424
| 91.7117
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 4
| 4
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
|
CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CC3=CC=CS3)SC1)C(=O)[O-]
|
2,669
| 11.088194
| 11.088194
| 0.120825
| -1.479365
| 0.567849
| 199.04
| 188.96
| 199.047445
| 70
| 0
| 0.471566
| -0.425922
| 0.471566
| 0.425922
| 1.615385
| 2.384615
| 2.923077
| 32.133473
| 9.923888
| 2.090089
| -2.014276
| 2.078872
| -2.351971
| 7.095521
| -0.119694
| 2.530722
| 2.26065
| 262.711188
| 9.681798
| 6.934538
| 7.751035
| 6.181541
| 3.834599
| 4.714251
| 2.540836
| 3.573081
| 1.396694
| 2.273081
| 0.839032
| 1.542522
| -0.845065
| 1,050.249433
| 10.237206
| 5.008564
| 4.070703
| 80.359049
| 15.364834
| 0
| 0
| 5.90718
| 0
| 7.118392
| 4.794537
| 0
| 0
| 11.336786
| 6.066367
| 11.44643
| 4.877147
| 12.86493
| 14.842582
| 24.362358
| 0
| 5.316789
| 0
| 6.420822
| 6.444108
| 22.389944
| 0
| 0
| 5.316789
| 0
| 0
| 11.336786
| 29.517725
| 11.215359
| 0
| 4.877147
| 17.512797
| 0
| 0
| 0
| 69.56
| 7.118392
| 4.794537
| 0
| 12.351288
| 6.420822
| 4.877147
| 11.336786
| 0
| 17.512797
| 5.316789
| 10.048045
| 0
| 1.499672
| 12.051092
| 21.222021
| 0
| -0.198565
| 3.729951
| 0.175194
| 0
| -1.479365
| 0.285714
| 13
| 3
| 4
| 0
| 0
| 0
| 0
| 1
| 1
| 4
| 3
| 6
| 4
| 0
| 0
| 0
| 1
| -0.5812
| 51.2243
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
B(CNC(=O)CC1=CC=CS1)(O)O
|
2,670
| 12.454049
| 12.454049
| 0.117127
| -1.51498
| 0.338958
| 422.464
| 406.336
| 422.048601
| 148
| 0
| 0.302451
| -0.543193
| 0.543193
| 0.302451
| 1.392857
| 2.107143
| 2.75
| 32.16781
| 10.028386
| 2.523547
| -2.503117
| 2.397129
| -2.709655
| 8.000206
| -0.301353
| 2.681577
| 1.620086
| 844.554289
| 20.258784
| 14.745835
| 16.378829
| 13.379918
| 8.217768
| 10.252121
| 5.946458
| 8.100205
| 4.026407
| 6.378065
| 2.769964
| 4.792498
| -2.53
| 1,545,832.827935
| 20.210617
| 8.652187
| 4.304246
| 168.438874
| 19.954716
| 18.022596
| 0
| 5.90718
| 5.90718
| 5.969305
| 24.2675
| 0
| 0
| 23.52377
| 0
| 12.132734
| 35.538866
| 17.419198
| 29.021539
| 47.27674
| 0
| 15.200677
| 0
| 23.234934
| 18.112589
| 35.796565
| 0
| 0
| 10.423316
| 0
| 0
| 23.52377
| 63.165161
| 23.915012
| 0
| 6.923737
| 40.692049
| 0
| 0
| 0
| 128.73
| 29.261504
| 24.284676
| 0
| 29.716808
| 5.573105
| 9.795393
| 30.447507
| 24.526421
| 0
| 10.300767
| 4.736863
| 4.853898
| 2.602385
| 52.980855
| 13.644962
| 0.008777
| -2.553793
| 2.735757
| 3.236996
| 0.990164
| 0
| 0.352941
| 28
| 1
| 9
| 0
| 2
| 2
| 0
| 1
| 1
| 9
| 1
| 11
| 7
| 0
| 1
| 1
| 3
| -0.8593
| 98.6497
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 4
| 4
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CSC3=CC=NC=C3)SC1)C(=O)[O-]
|
2,671
| 12.335907
| 12.335907
| 0.02655
| -1.118726
| 0.498549
| 349.412
| 330.26
| 349.109627
| 128
| 0
| 0.352115
| -0.476561
| 0.476561
| 0.352115
| 1.458333
| 2.208333
| 2.833333
| 32.166637
| 9.969796
| 2.534672
| -2.489908
| 2.396481
| -2.710592
| 7.998328
| -0.150346
| 2.585086
| 1.678452
| 697.436092
| 17.430357
| 13.190193
| 14.006689
| 11.413591
| 7.690996
| 8.739751
| 5.998097
| 7.10309
| 4.377493
| 5.801677
| 3.059082
| 4.351838
| -2.06
| 232,419.899411
| 16.785786
| 6.445711
| 2.756559
| 143.178577
| 16.156983
| 23.154594
| 0
| 5.90718
| 5.90718
| 5.969305
| 14.488984
| 4.794537
| 0
| 11.761885
| 18.22806
| 30.91159
| 5.752854
| 0
| 19.490139
| 29.54555
| 0
| 10.216698
| 5.733667
| 37.222935
| 5.752854
| 35.071309
| 0
| 0
| 11.050456
| 0
| 0
| 11.761885
| 51.00051
| 14.383612
| 0
| 19.76538
| 35.071309
| 0
| 0
| 0
| 112.73
| 29.867346
| 19.490139
| 0
| 11.070912
| 17.74678
| 11.993926
| 16.661795
| 6.923737
| 18.22806
| 5.316789
| 5.733667
| 0
| 1.445929
| 37.276871
| 11.587622
| 7.488417
| -1.40568
| -1.516347
| 7.257272
| 1.69925
| 0
| 0.4375
| 24
| 4
| 7
| 1
| 2
| 3
| 0
| 0
| 0
| 5
| 3
| 8
| 4
| 0
| 1
| 1
| 3
| 0.3486
| 89.7909
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=C(N2C(C(C2=O)NC(=O)C(C3=CCC=CC3)N)SC1)C(=O)O
|
2,672
| 13.466372
| 13.466372
| 0.007981
| -0.890612
| 0.189001
| 534.517
| 508.309
| 534.152597
| 202
| 0
| 0.230456
| -0.503722
| 0.503722
| 0.230456
| 0.692308
| 1.076923
| 1.410256
| 16.663108
| 9.815073
| 2.333795
| -2.246339
| 2.554694
| -2.128662
| 6.380606
| 0.125033
| 3.033788
| 2.125551
| 1,787.0462
| 27.910966
| 21.669066
| 21.669066
| 18.598662
| 12.415208
| 12.415208
| 9.979312
| 9.979312
| 7.401639
| 7.401639
| 6.133919
| 6.133919
| -4.28
| 521,332,737.522532
| 25.022827
| 8.618608
| 3.278999
| 220.369894
| 39.373561
| 11.499024
| 33.855628
| 6.792942
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 0
| 24.619923
| 57.646177
| 37.199976
| 39.373561
| 43.089794
| 0
| 0
| 0
| 38.89705
| 21.012537
| 43.706292
| 0
| 34.497071
| 29.805033
| 0
| 34.497071
| 0
| 53.64658
| 12.841643
| 0
| 24.974377
| 21.721809
| 0
| 43.089794
| 0
| 151.98
| 34.564537
| 30.015184
| 0
| 53.405081
| 43.444248
| 0
| 26.352329
| 13.847474
| 0
| 0
| 18.947452
| 22.810466
| 0
| 26.932743
| 45.904971
| -0.313595
| -0.446664
| 2.490934
| -1.762807
| 2.859447
| 2.691173
| 0.310345
| 39
| 4
| 10
| 0
| 1
| 1
| 5
| 0
| 5
| 10
| 4
| 10
| 6
| 0
| 0
| 0
| 6
| 2.8991
| 144.7042
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 1
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(CC1=C2C3=C(C(=C(C4=C3C5=C6C2=C(C(=O)C=C6OCOC5=CC4=O)C(=C1OC)O)O)OC)CC(C)O)O
|
2,673
| 12.7178
| 12.7178
| 0.042018
| -1.300252
| 0.226185
| 453.458
| 438.338
| 453.04129
| 158
| 0
| 0.352465
| -0.478646
| 0.478646
| 0.352465
| 1.466667
| 2.2
| 2.766667
| 32.166681
| 10.021302
| 2.537884
| -2.487346
| 2.400657
| -2.705814
| 7.998466
| -0.149723
| 3.128296
| 1.79385
| 1,001.861619
| 21.999271
| 15.101878
| 16.734871
| 14.23929
| 8.21746
| 10.145868
| 5.922115
| 7.916789
| 4.05686
| 6.032927
| 2.76216
| 4.650089
| -3.39
| 4,078,187.342575
| 21.322019
| 8.542987
| 3.993559
| 176.614952
| 26.101099
| 22.806681
| 10.843243
| 6.606882
| 11.814359
| 11.938611
| 14.488984
| 14.573053
| 0
| 23.098671
| 17.810669
| 5.573105
| 11.132916
| 0
| 34.228792
| 57.694884
| 0
| 15.200677
| 5.155713
| 11.415714
| 18.093403
| 34.99909
| 0
| 0
| 11.050456
| 5.131558
| 0
| 23.098671
| 73.337047
| 24.015737
| 0
| 5.693928
| 34.460875
| 0
| 0
| 0
| 184.51
| 41.775566
| 24.284676
| 0
| 22.234211
| 11.325958
| 16.236696
| 23.217968
| 0
| 0
| 26.873004
| 10.840195
| 0
| 2.296981
| 57.108357
| 25.032354
| 5.477848
| -3.723218
| -1.010304
| 1.378033
| 2.773284
| 0
| 0.25
| 30
| 5
| 12
| 0
| 2
| 2
| 0
| 1
| 1
| 10
| 4
| 14
| 8
| 0
| 1
| 1
| 3
| -0.5448
| 106.5327
| 2
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 2
| 2
| 4
| 2
| 0
| 0
| 0
| 3
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
|
C=CC1=C(N2C(C(C2=O)NC(=O)C(=NOCC(=O)O)C3=CSC(=N3)N)SC1)C(=O)O
|
2,674
| 13.682779
| 13.682779
| 0.062673
| -1.158535
| 0.442845
| 459.558
| 425.286
| 459.242101
| 180
| 0
| 0.305473
| -0.481159
| 0.481159
| 0.305473
| 1.090909
| 1.69697
| 2.212121
| 19.142147
| 9.86635
| 2.228909
| -2.233979
| 2.374951
| -2.188637
| 5.801026
| -0.138952
| 2.715098
| 2.687231
| 969.637804
| 24.706378
| 19.878138
| 19.878138
| 15.54382
| 11.12256
| 11.12256
| 8.812672
| 8.812672
| 5.321334
| 5.321334
| 3.848816
| 3.848816
| -2.61
| 9,958,652.472466
| 26.640799
| 12.021539
| 7.186558
| 194.315978
| 20.056445
| 5.817221
| 0
| 0
| 0
| 5.969305
| 9.778516
| 4.390415
| 0
| 0
| 51.979723
| 35.095449
| 30.35145
| 30.929564
| 29.241397
| 12.045325
| 0
| 4.983979
| 0
| 71.187219
| 7.109798
| 58.673468
| 0
| 11.126903
| 0
| 4.390415
| 0
| 0
| 45.590596
| 16.138282
| 5.817221
| 74.887163
| 30.341488
| 0
| 17.202923
| 0
| 99.88
| 24.59806
| 19.398007
| 0
| 24.073855
| 6.606882
| 33.641662
| 18.208754
| 25.318552
| 13.847474
| 13.847474
| 14.827369
| 19.181706
| 0
| 15.753282
| 29.092704
| 5.049764
| -1.277252
| 6.229093
| 0.541002
| 8.48723
| 1.609138
| 0.461538
| 33
| 3
| 6
| 0
| 0
| 0
| 1
| 1
| 2
| 5
| 3
| 7
| 11
| 0
| 0
| 0
| 2
| 4.8807
| 126.4394
| 1
| 2
| 2
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)C1=C(C(=C(C(=N1)C(C)C)COC)C2=CC=C(C=C2)F)C=CC(CC(CC(=O)O)O)O
|
2,675
| 11.261728
| 11.261728
| 0.236891
| -1.248669
| 0.606763
| 225.288
| 206.136
| 225.136493
| 90
| 0
| 0.219992
| -0.384787
| 0.384787
| 0.219992
| 1.3125
| 2
| 2.5625
| 16.281685
| 10.072884
| 2.154642
| -2.047712
| 2.01155
| -2.264625
| 5.87643
| -0.131356
| 2.214505
| 3.718564
| 281.98846
| 12.388905
| 9.556239
| 9.556239
| 7.574586
| 5.327914
| 5.327914
| 3.467365
| 3.467365
| 1.998135
| 1.998135
| 1.12533
| 1.12533
| -1.42
| 2,469.173343
| 14.58
| 8.853727
| 7.935654
| 95.831577
| 10.840195
| 6.103966
| 5.783245
| 5.90718
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 24.30408
| 19.76538
| 6.420822
| 6.420822
| 14.695602
| 11.690425
| 0
| 0
| 5.733667
| 38.71099
| 0
| 24.30408
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 22.900918
| 9.589074
| 0
| 32.607024
| 24.30408
| 0
| 0
| 0
| 80.39
| 12.011146
| 14.695602
| 0
| 18.624888
| 6.420822
| 6.420822
| 0
| 0
| 31.227818
| 0
| 5.733667
| 0
| 0
| 21.712512
| 9.243228
| 4.868103
| -1.000964
| 0
| 7.90177
| 1.942018
| 0
| 0.5
| 16
| 3
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 2
| 4
| 8
| 0
| 0
| 0
| 0
| 1.0944
| 62.6302
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CC=CCC=CCCC(=O)C(CC(=O)N)O
|
2,676
| 10.505302
| 10.505302
| 0.202664
| -0.922697
| 0.703894
| 388.895
| 363.695
| 388.15537
| 144
| 0
| 0.329143
| -0.479534
| 0.479534
| 0.329143
| 1
| 1.62963
| 2.259259
| 35.495692
| 9.96183
| 2.257767
| -2.393971
| 2.298491
| -2.482065
| 6.300908
| -0.141927
| 2.687062
| 1.628887
| 715.966396
| 19.062267
| 15.259352
| 16.015281
| 13.13103
| 9.196356
| 9.57432
| 6.688705
| 7.125141
| 4.850474
| 5.10245
| 3.492764
| 3.618752
| -1.92
| 1,515,588.772155
| 19.830934
| 9.853602
| 5.776793
| 164.65938
| 9.84339
| 6.606882
| 0
| 0
| 0
| 5.969305
| 9.799819
| 4.794537
| 0
| 0
| 54.065509
| 23.259637
| 37.746415
| 12.648723
| 14.637928
| 17.570245
| 0
| 9.799819
| 0
| 6.041841
| 45.937546
| 70.74684
| 0
| 0
| 0
| 0
| 0
| 11.60094
| 66.813198
| 9.5314
| 0
| 17.168744
| 54.597304
| 5.022633
| 0
| 0
| 53.01
| 5.969305
| 4.794537
| 0
| 12.648723
| 6.606882
| 37.746415
| 11.126903
| 0
| 18.199101
| 46.198022
| 21.44433
| 5.15464
| 6.078397
| 15.320226
| 9.3733
| 2.515653
| -0.922697
| 18.842362
| 0
| 4.749231
| 0
| 0.380952
| 27
| 1
| 5
| 0
| 1
| 1
| 2
| 0
| 2
| 4
| 1
| 6
| 8
| 0
| 1
| 1
| 3
| 3.1482
| 106.2048
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
|
2,677
| 11.945553
| 11.945553
| 0.02739
| -0.803279
| 0.439229
| 426.495
| 400.287
| 426.157306
| 160
| 0
| 0.507758
| -0.457638
| 0.507758
| 0.457638
| 1.241379
| 1.931034
| 2.517241
| 32.16667
| 10.223088
| 2.178097
| -2.216608
| 2.278479
| -2.220892
| 8.161265
| -0.116485
| 2.663383
| 3.015272
| 755.866924
| 21.81119
| 16.966964
| 17.78346
| 13.815299
| 8.95632
| 9.772817
| 5.636141
| 6.666398
| 3.600713
| 4.631166
| 2.153159
| 2.981475
| -2.82
| 1,507,847.459025
| 24.218197
| 12.601557
| 8.380361
| 173.338322
| 24.844166
| 11.642267
| 0
| 6.410095
| 0
| 11.456703
| 4.794537
| 19.557031
| 0
| 0
| 0
| 39.456834
| 28.783293
| 26.365402
| 28.5942
| 35.446546
| 0
| 14.867867
| 0
| 40.660527
| 25.554313
| 28.186875
| 0
| 0
| 5.733667
| 15.406937
| 0
| 11.761885
| 52.555311
| 25.549882
| 6.923737
| 38.579889
| 16.799019
| 0
| 0
| 0
| 133.94
| 11.456703
| 14.383612
| 0
| 38.604087
| 28.400127
| 11.761885
| 4.89991
| 33.891792
| 0
| 9.967957
| 19.944256
| 14.628236
| 0.826644
| 45.048232
| -0.52591
| 6.954088
| 0.785395
| 0
| 1.552249
| 7.231066
| 0
| 0.5
| 29
| 2
| 10
| 0
| 0
| 0
| 0
| 1
| 1
| 10
| 1
| 11
| 10
| 0
| 0
| 0
| 1
| 3.01002
| 107.6924
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 3
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCOC(=O)OCCC(=C(C)N(CC1=CN=C(N=C1N)C)C=O)SC(=O)OCC
|
2,678
| 12.13127
| 12.13127
| 0.032882
| -0.816124
| 0.621866
| 305.374
| 282.19
| 305.162708
| 120
| 0
| 0.313825
| -0.481222
| 0.481222
| 0.313825
| 1.136364
| 1.772727
| 2.318182
| 16.536598
| 9.819781
| 2.26579
| -2.255628
| 2.290495
| -2.278139
| 5.748012
| -0.140037
| 2.538982
| 1.825669
| 503.895152
| 15.949383
| 12.663158
| 12.663158
| 10.579719
| 7.806742
| 7.806742
| 5.912138
| 5.912138
| 4.282756
| 4.282756
| 2.808772
| 2.808772
| -1.88
| 92,825.196048
| 16.48982
| 7.939143
| 4.841557
| 130.010649
| 15.577058
| 5.749512
| 0
| 0
| 0
| 11.938611
| 9.589074
| 0
| 0
| 0
| 12.132734
| 62.262956
| 6.420822
| 5.917906
| 19.432465
| 11.938611
| 0
| 0
| 17.56948
| 38.52493
| 6.544756
| 29.82892
| 0
| 5.749512
| 10.47053
| 0
| 5.749512
| 0
| 23.589894
| 16.009896
| 11.835812
| 37.66756
| 24.265468
| 0
| 0
| 0
| 89.62
| 5.969305
| 9.589074
| 0
| 18.308033
| 24.632996
| 31.246738
| 0
| 24.265468
| 0
| 0
| 15.577058
| 5.416818
| 0
| 22.65903
| 8.651878
| 6.574783
| 0.036502
| 7.050544
| 4.249758
| 0.69402
| 0
| 0.529412
| 22
| 3
| 5
| 1
| 0
| 1
| 1
| 0
| 1
| 4
| 2
| 5
| 6
| 1
| 0
| 1
| 2
| 2.3743
| 82.5362
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CC(CCC1CN)C(=O)OC2=CC=C(C=C2)CCC(=O)O
|
2,679
| 2.293903
| 2.293903
| 1.12327
| 1.12327
| 0.24891
| 284.552
| 242.216
| 284.331177
| 122
| 0
| 0.077993
| -0.330915
| 0.330915
| 0.077993
| 0.45
| 0.75
| 1.05
| 15.271731
| 10.043466
| 2.043777
| -2.230981
| 2.126737
| -2.346412
| 4.487735
| -0.87013
| 2.377401
| 2.994007
| 180.695496
| 15.106602
| 15.053815
| 15.053815
| 9.56066
| 9.364975
| 9.364975
| 7.610125
| 7.610125
| 4.182488
| 4.182488
| 2.780689
| 2.780689
| -0.04
| 17,533.328867
| 19.96
| 13.920936
| 17.96
| 129.278014
| 4.483031
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 83.973597
| 12.841643
| 0
| 27.687772
| 4.483031
| 0
| 0
| 0
| 0
| 96.81524
| 27.687772
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 32.170803
| 0
| 0
| 96.81524
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.483031
| 96.436259
| 0
| 0
| 28.066753
| 0
| 1.12327
| 0
| 0
| 0
| 0
| 0
| 0
| 20.369736
| 3.625284
| 6.88171
| 1
| 20
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 15
| 0
| 0
| 0
| 0
| 6.1739
| 93.2114
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 12
| 0
|
CCCCCCCCCCCCCCCC[N+](C)(C)C
|
2,680
| 8.6434
| 8.6434
| 0.373047
| 0.373047
| 0.400968
| 242.447
| 208.175
| 242.260966
| 104
| 0
| 0.043052
| -0.396377
| 0.396377
| 0.043052
| 0.470588
| 0.764706
| 1.058824
| 16.24993
| 10.045236
| 1.929004
| -2.021446
| 2.121415
| -1.844746
| 4.484332
| 0.281987
| 2.349851
| 2.846262
| 108.693586
| 12.606602
| 12.053815
| 12.053815
| 8.414214
| 8.023335
| 8.023335
| 5.319801
| 5.319801
| 3.511667
| 3.511667
| 2.306347
| 2.306347
| -0.04
| 6,072.014358
| 16.96
| 15.96
| 15.96
| 109.007616
| 5.106527
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 90.394418
| 6.420822
| 6.606882
| 0
| 5.106527
| 0
| 0
| 0
| 0
| 96.81524
| 6.606882
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 11.713409
| 0
| 0
| 96.81524
| 0
| 0
| 0
| 0
| 20.23
| 0
| 0
| 0
| 0
| 6.606882
| 6.420822
| 83.470681
| 0
| 0
| 6.923737
| 5.106527
| 0
| 0
| 0
| 8.6434
| 0
| 0
| 0
| 19.20522
| 2.651379
| 0
| 1
| 17
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 14
| 0
| 0
| 0
| 0
| 5.46
| 77.3978
| 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
| 12
| 0
|
CCCCCCCCCCCCCCCCO
|
2,681
| 2.292173
| 2.292173
| 1.179436
| 1.179436
| 0.258615
| 304.542
| 266.238
| 304.299877
| 126
| 0
| 0.168269
| -0.205126
| 0.205126
| 0.168269
| 0.5
| 0.909091
| 1.363636
| 14.915582
| 10.044179
| 1.976588
| -2.024457
| 2.123284
| -2.315263
| 4.829741
| -0.69699
| 2.559683
| 1.730698
| 319.938842
| 15.719486
| 14.940567
| 14.940567
| 10.931852
| 9.873066
| 9.873066
| 6.709513
| 6.709513
| 4.547172
| 4.547172
| 3.072311
| 3.072311
| -0.85
| 101,967.533866
| 19.197281
| 15.061393
| 11.771181
| 138.700096
| 0
| 6.544756
| 12.393687
| 0
| 0
| 0
| 0
| 4.5671
| 0
| 0
| 90.039964
| 6.420822
| 18.553556
| 0
| 4.5671
| 0
| 0
| 0
| 0
| 103.359996
| 0
| 30.592788
| 0
| 0
| 4.5671
| 0
| 0
| 0
| 0
| 6.544756
| 0
| 96.81524
| 30.592788
| 0
| 0
| 0
| 3.88
| 0
| 0
| 0
| 0
| 0
| 0
| 96.436259
| 0
| 0
| 42.083625
| 0
| 2.292173
| 0
| 0
| 0
| 0
| 0
| 6.314808
| 24.42141
| 3.471609
| 0
| 0.761905
| 22
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 15
| 0
| 0
| 0
| 1
| 6.4554
| 96.949
| 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
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 12
| 0
|
CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1
|
2,682
| 6.144954
| 6.144954
| 0.250579
| 0.250579
| 0.587282
| 199.319
| 182.183
| 199.103085
| 74
| 0
| 0.10088
| -0.358952
| 0.358952
| 0.10088
| 1.384615
| 2.153846
| 2.615385
| 32.166667
| 9.761222
| 2.508456
| -2.502661
| 2.458568
| -2.598648
| 7.995424
| -0.132886
| 2.493275
| 1.833639
| 214.970285
| 8.888905
| 8.161051
| 8.977548
| 6.284424
| 5.302516
| 6.351271
| 4.611681
| 5.897544
| 3.785876
| 5.006826
| 3.078745
| 4.250281
| 0.27
| 1,954.727917
| 8.56805
| 2.878059
| 1.242761
| 84.002726
| 9.636773
| 5.435998
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 11.761885
| 0
| 38.772799
| 12.29761
| 5.601051
| 4.736863
| 11.761885
| 0
| 4.89991
| 5.917906
| 30.80243
| 25.387123
| 0
| 0
| 0
| 0
| 0
| 0
| 11.761885
| 41.324082
| 4.736863
| 5.917906
| 19.76538
| 0
| 0
| 0
| 0
| 12.47
| 0
| 0
| 0
| 5.601051
| 5.435998
| 5.917906
| 38.228766
| 0
| 11.761885
| 11.823647
| 4.736863
| 6.144954
| 1.99338
| 2.581944
| 0
| 0.681644
| 2.087917
| 0
| 2.736667
| 6.023495
| 0
| 1
| 13
| 0
| 2
| 0
| 4
| 4
| 0
| 0
| 0
| 3
| 0
| 3
| 0
| 0
| 4
| 4
| 4
| 1.5602
| 54.9
| 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
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1OC2(CN3CCC2CC3)CS1
|
2,683
| 12.845247
| 12.845247
| 0.006186
| -4.51851
| 0.300949
| 494.47
| 469.27
| 494.177705
| 188
| 0
| 0.434389
| -0.507117
| 0.507117
| 0.434389
| 1.171429
| 1.857143
| 2.485714
| 19.413236
| 10.158082
| 2.340983
| -2.139221
| 2.306667
| -2.332515
| 5.954302
| -0.140454
| 3.20557
| 1.394197
| 1,149.0488
| 25.587211
| 18.749422
| 18.749422
| 16.540732
| 10.525063
| 10.525063
| 7.643411
| 7.643411
| 4.882721
| 4.882721
| 3.134757
| 3.134757
| -3.77
| 45,283,265.280401
| 25.845658
| 11.103535
| 7.105037
| 198.467347
| 35.304336
| 42.39067
| 5.693928
| 0
| 5.90718
| 6.176299
| 4.794537
| 4.983979
| 13.171245
| 0
| 0
| 42.464569
| 31.89748
| 5.563451
| 37.652563
| 5.90718
| 0
| 14.867867
| 12.781339
| 12.280265
| 26.303277
| 59.918793
| 0
| 28.636391
| 20.524182
| 13.171245
| 17.248535
| 0
| 58.078556
| 13.223971
| 0
| 16.051917
| 48.661413
| 0
| 11.387856
| 0
| 131.86
| 23.881373
| 28.178837
| 0
| 36.895888
| 23.607232
| 6.196844
| 29.813873
| 24.265468
| 0
| 10.300767
| 15.207393
| 50.838639
| 0
| 14.877777
| 22.632041
| 4.662783
| -0.011681
| 10.506157
| -4.416037
| 0.841455
| 1.485531
| 0.304348
| 35
| 5
| 9
| 0
| 0
| 0
| 2
| 1
| 3
| 8
| 4
| 12
| 11
| 0
| 0
| 0
| 3
| 2.3187
| 120.1372
| 0
| 1
| 1
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 3
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
CN1C=C(N=C1C2=CC=C(C=C2)OCC(CNCCOC3=CC(=C(C=C3)O)C(=O)N)O)C(F)(F)F
|
2,684
| 13.312152
| 13.312152
| 0.080743
| -1.035691
| 0.204142
| 573.779
| 522.371
| 573.38902
| 230
| 0
| 0.256604
| -0.389559
| 0.389559
| 0.256604
| 0.829268
| 1.365854
| 1.878049
| 16.2715
| 9.887845
| 2.316325
| -2.350501
| 2.241645
| -2.594037
| 5.873551
| -0.133831
| 2.899948
| 2.286722
| 980.370488
| 30.526369
| 25.612478
| 25.612478
| 19.365989
| 14.989013
| 14.989013
| 12.101648
| 12.101648
| 7.585442
| 7.585442
| 5.357322
| 5.357322
| -2.98
| 446,575,305.428984
| 34.222396
| 17.086157
| 12.193385
| 244.918865
| 21.056893
| 12.083682
| 0
| 17.721539
| 5.90718
| 0
| 24.60394
| 5.008913
| 0
| 0
| 77.289249
| 42.579634
| 26.936987
| 12.145807
| 24.284676
| 23.628719
| 0
| 26.38507
| 17.753718
| 104.296842
| 13.089513
| 35.895287
| 0
| 0
| 21.376157
| 0
| 0
| 0
| 71.063161
| 25.59897
| 17.753718
| 79.209983
| 30.331835
| 0
| 0
| 0
| 139.87
| 24.229489
| 24.284676
| 0
| 42.009287
| 18.883484
| 31.246738
| 20.268296
| 5.008913
| 58.026784
| 21.376157
| 0
| 0
| 0
| 50.147286
| 21.734387
| 3.907136
| -1.232706
| 7.422899
| 4.858812
| 10.828852
| 0
| 0.677419
| 41
| 5
| 10
| 1
| 0
| 1
| 1
| 0
| 1
| 6
| 5
| 10
| 15
| 1
| 0
| 1
| 2
| 2.3097
| 159.2596
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 0
| 0
| 0
| 1
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2CCCCC2)NC(=O)C(C(C)C)NC(=O)C)O)NC(=O)C
|
2,685
| 11.266054
| 11.266054
| 0.048741
| -0.615607
| 0.656633
| 279.34
| 258.172
| 279.158292
| 110
| 0
| 0.323412
| -0.488575
| 0.488575
| 0.323412
| 1.35
| 2.1
| 2.8
| 16.489932
| 10.10215
| 2.131396
| -2.225159
| 2.204907
| -2.420248
| 5.80476
| 0.100709
| 2.732465
| 1.970681
| 624.361216
| 14.750712
| 11.987325
| 11.987325
| 9.349155
| 6.619189
| 6.619189
| 5.853562
| 5.853562
| 2.812199
| 2.812199
| 1.820502
| 1.820502
| -1.79
| 28,488.680163
| 14.61561
| 5.682517
| 3.84994
| 116.715634
| 25.128136
| 23.977061
| 0
| 0
| 0
| 5.689743
| 0
| 4.794537
| 0
| 0
| 6.066367
| 32.903946
| 12.083682
| 5.516701
| 9.84339
| 11.033401
| 0
| 15.284746
| 0
| 32.414103
| 13.151638
| 28.683382
| 0
| 5.749512
| 15.743395
| 0
| 5.749512
| 0
| 39.869014
| 0
| 0
| 20.771212
| 22.993638
| 0
| 11.033401
| 0
| 90.14
| 6.103966
| 9.901065
| 0
| 17.835551
| 23.32767
| 0
| 0
| 18.199101
| 20.771212
| 15.284746
| 4.736863
| 5.579476
| 0
| 16.605295
| 13.089061
| 0.987633
| 0.551536
| 5.342195
| -0.615607
| 6.710411
| 0
| 0.5
| 20
| 4
| 6
| 0
| 0
| 0
| 1
| 1
| 2
| 4
| 4
| 6
| 5
| 0
| 0
| 0
| 2
| 0.984
| 78.1769
| 0
| 1
| 1
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 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
|
CC(C)(C)NCC(COC1=CC=CC2=C1NC(=O)N2)O
|
2,686
| 11.794604
| 11.794604
| 0.00338
| -0.006365
| 0.818667
| 324.232
| 313.144
| 322.99384
| 102
| 0
| 0.23391
| -0.325063
| 0.325063
| 0.23391
| 1.1
| 1.9
| 2.7
| 35.496785
| 10.021374
| 2.251454
| -2.1803
| 2.438565
| -2.11722
| 7.999663
| -0.113338
| 2.582251
| 2.148133
| 674.673131
| 14.11252
| 10.398334
| 12.726689
| 9.647867
| 6.102754
| 7.907438
| 4.492306
| 6.429355
| 3.138957
| 4.988316
| 2.244468
| 3.884417
| -1.16
| 47,058.940423
| 13.806232
| 5.68174
| 2.662035
| 131.018519
| 5.316789
| 0
| 0
| 5.90718
| 0
| 0
| 4.794537
| 0
| 0
| 11.761885
| 41.400981
| 35.392371
| 15.732653
| 11.002792
| 4.794537
| 46.558331
| 0
| 0
| 0
| 5.249938
| 11.069642
| 63.636739
| 0
| 0
| 5.316789
| 5.687386
| 0
| 34.963765
| 11.660033
| 4.794537
| 0
| 16.376841
| 42.464569
| 10.045267
| 0
| 0
| 29.1
| 0
| 4.794537
| 0
| 11.157118
| 15.79812
| 16.814289
| 0
| 17.828252
| 36.398202
| 5.316789
| 23.20188
| 0
| 13.961487
| 11.794604
| 4.253761
| 2.786994
| 0.384696
| 13.207347
| 0
| 0
| 0
| 0.133333
| 20
| 1
| 2
| 0
| 1
| 1
| 2
| 0
| 2
| 2
| 1
| 5
| 1
| 0
| 0
| 0
| 3
| 4.7681
| 85.8347
| 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
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C(=O)NC2=C(C=C(C=C2)Cl)C(S1)C3=CC=CC=C3Cl
|
2,687
| 13.017406
| 13.017406
| 0.363382
| -4.365561
| 0.682512
| 334.345
| 317.209
| 334.140531
| 126
| 0
| 0.41599
| -0.352293
| 0.41599
| 0.352293
| 1
| 1.75
| 2.458333
| 19.413179
| 10.151989
| 2.306987
| -2.333241
| 2.325853
| -2.445372
| 5.852433
| -0.137048
| 3.031477
| 1.895456
| 891.86365
| 16.896977
| 13.215277
| 13.215277
| 11.431672
| 7.84868
| 7.84868
| 6.190418
| 6.190418
| 4.56931
| 4.56931
| 3.188542
| 3.188542
| -2.28
| 426,068.034284
| 15.259573
| 5.374436
| 2.486382
| 136.650971
| 14.200514
| 0
| 5.817863
| 0
| 0
| 6.176299
| 0
| 4.983979
| 13.171245
| 0
| 0
| 37.379507
| 32.375869
| 22.113554
| 13.171245
| 22.367965
| 0
| 14.284583
| 0
| 6.176299
| 38.126607
| 42.09213
| 0
| 0
| 4.89991
| 18.989108
| 0
| 0
| 47.51128
| 6.176299
| 0
| 5.563451
| 36.528679
| 0
| 16.550102
| 0
| 23.78
| 11.73975
| 13.171245
| 0
| 0
| 11.033401
| 49.646323
| 6.066367
| 0
| 22.730272
| 21.83147
| 0
| 40.965057
| 0
| 8.963682
| 0
| 1.299515
| 0.74993
| 7.587997
| -2.498319
| 3.452351
| 2.06312
| 0.352941
| 24
| 0
| 4
| 0
| 1
| 1
| 1
| 2
| 3
| 4
| 0
| 7
| 1
| 0
| 1
| 1
| 4
| 3.2581
| 87.41
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 3
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1CCN(CC1)C2=NC3=C(C=CC(=C3)C(F)(F)F)N4C2=CC=C4
|
2,688
| 6.030216
| 6.030216
| 0.264008
| 0.264008
| 0.581309
| 285.694
| 277.63
| 285.041738
| 98
| 0
| 0.223356
| -0.46095
| 0.46095
| 0.223356
| 1.2
| 2.1
| 2.9
| 35.495691
| 10.218215
| 2.140581
| -2.015673
| 2.250661
| -2.020111
| 6.310591
| 0.576993
| 3.079931
| 2.119673
| 928.89857
| 13.68987
| 10.116519
| 10.872448
| 9.720347
| 5.876107
| 6.254072
| 4.279595
| 4.716031
| 3.00022
| 3.235317
| 2.111963
| 2.284066
| -2.6
| 87,177.454326
| 11.245444
| 3.944809
| 1.549295
| 117.353206
| 10.150818
| 0
| 11.407425
| 11.772744
| 0
| 0
| 0
| 9.967957
| 4.515398
| 5.098682
| 11.60094
| 30.331835
| 10.408858
| 11.779864
| 4.417151
| 34.099381
| 0
| 19.582037
| 0
| 0
| 5.733667
| 41.617632
| 0
| 11.584652
| 5.733667
| 5.948339
| 0
| 11.60094
| 19.582037
| 0
| 0
| 0
| 41.012149
| 5.022633
| 28.134754
| 0
| 82.24
| 0
| 0
| 0
| 5.948339
| 22.254462
| 10.902925
| 4.515398
| 36.594998
| 0
| 15.066639
| 21.751758
| 6.781794
| 6.030216
| 8.753291
| 5.709747
| 7.231528
| 1.291095
| 8.913035
| 1.567073
| 0
| 0
| 0
| 20
| 2
| 6
| 0
| 0
| 0
| 1
| 3
| 4
| 6
| 1
| 7
| 1
| 0
| 0
| 0
| 4
| 2.7731
| 75.4124
| 0
| 0
| 0
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=COC(=C1)C2=NN3C(=N2)C4=C(C=CC(=C4)Cl)N=C3N
|
2,689
| 12.19032
| 12.19032
| 0.090479
| -1.424726
| 0.216541
| 499.528
| 470.296
| 499.217932
| 192
| 0
| 0.303178
| -0.481222
| 0.481222
| 0.303178
| 1.111111
| 1.805556
| 2.472222
| 16.55981
| 10.058128
| 2.472571
| -2.164806
| 2.321983
| -2.421563
| 5.833965
| -0.137631
| 3.397013
| 1.446489
| 1,231.665521
| 25.819262
| 19.664277
| 19.664277
| 17.278096
| 11.609486
| 11.609486
| 8.466531
| 8.466531
| 5.917561
| 5.917561
| 4.02696
| 4.02696
| -3.81
| 127,813,976.947304
| 25.287925
| 10.848541
| 5.373344
| 205.880618
| 36.42369
| 17.724633
| 23.796908
| 5.948339
| 5.90718
| 5.969305
| 14.156174
| 4.983979
| 9.967957
| 0
| 24.265468
| 30.892283
| 19.510334
| 6.32732
| 29.64552
| 34.806565
| 0
| 24.835824
| 0
| 50.726002
| 24.139969
| 41.719691
| 0
| 0
| 16.367245
| 11.766202
| 0
| 0
| 78.116514
| 27.167581
| 0
| 30.699363
| 30.592788
| 0
| 11.163878
| 0
| 197.74
| 36.416285
| 19.802129
| 0
| 23.834201
| 31.447857
| 11.126903
| 10.89442
| 6.923737
| 24.265468
| 25.585513
| 15.577058
| 7.086441
| 0
| 35.80975
| 35.361221
| 8.65136
| -0.985445
| 7.710976
| -2.555109
| 2.587473
| 0
| 0.434783
| 36
| 7
| 13
| 0
| 1
| 1
| 1
| 2
| 3
| 11
| 6
| 13
| 10
| 0
| 1
| 1
| 4
| -0.1644
| 128.9352
| 1
| 2
| 2
| 1
| 0
| 4
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 4
| 2
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCNC(=O)C1C(C(C(O1)N2C=NC3=C(N=C(N=C32)NCCC4=CC=C(C=C4)CCC(=O)O)N)O)O
|
2,690
| 10.226865
| 10.226865
| 0.370212
| -1.167344
| 0.615979
| 349.391
| 326.207
| 349.175004
| 136
| 0
| 0.167146
| -0.393567
| 0.393567
| 0.167146
| 1.12
| 1.92
| 2.64
| 16.562547
| 9.954339
| 2.435563
| -2.228703
| 2.321413
| -2.326397
| 5.824005
| -0.051066
| 3.184999
| 1.624934
| 732.383416
| 17.388541
| 13.822836
| 13.822836
| 12.185872
| 8.752872
| 8.752872
| 6.754457
| 6.754457
| 5.096095
| 5.096095
| 3.693887
| 3.693887
| -1.81
| 973,195.644513
| 16.647321
| 6.83156
| 2.969677
| 144.239953
| 25.373234
| 24.639219
| 23.209642
| 0
| 0
| 0
| 4.5671
| 14.951936
| 0
| 0
| 19.262465
| 12.841643
| 6.041841
| 12.934202
| 20.056445
| 16.981741
| 0
| 19.519035
| 0
| 62.685749
| 11.923671
| 12.65464
| 0
| 0
| 5.316789
| 5.817863
| 0
| 0
| 65.799239
| 4.736863
| 0
| 38.332009
| 12.65464
| 0
| 11.163878
| 0
| 125.55
| 24.5398
| 15.319582
| 0
| 6.606882
| 23.023582
| 12.841643
| 31.917105
| 4.5671
| 0
| 20.268724
| 4.736863
| 7.145593
| 0
| 12.958482
| 32.883356
| 1.119408
| 0.668883
| 0.380474
| 4.880682
| -0.370212
| 0
| 0.6875
| 25
| 4
| 9
| 1
| 1
| 2
| 0
| 2
| 2
| 9
| 4
| 9
| 4
| 1
| 1
| 2
| 4
| 0.1824
| 88.8281
| 0
| 3
| 3
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CCC(CC1)NC2=C3C(=NC=N2)N(C=N3)C4C(C(C(O4)CO)O)O
|
2,691
| 14.427112
| 14.427112
| 0.202982
| -1.427316
| 0.334963
| 710.885
| 680.645
| 710.110967
| 244
| 0
| 0.265205
| -0.392401
| 0.392401
| 0.265205
| 0.765957
| 1.361702
| 2.12766
| 33.117092
| 9.856
| 2.783621
| -2.57996
| 2.688752
| -2.76861
| 8.782024
| -0.165938
| 3.707692
| 1.249586
| 1,978.707871
| 32.888176
| 25.498411
| 28.764398
| 22.487307
| 15.084935
| 19.384595
| 12.966503
| 18.334664
| 11.10718
| 18.449004
| 8.491681
| 15.715692
| -3.02
| 73,005,951,153.6811
| 30.068758
| 9.355334
| 3.124909
| 284.87444
| 34.796672
| 11.704701
| 9.741914
| 9.741914
| 23.628719
| 0
| 24.078058
| 0
| 0
| 0
| 57.985998
| 39.283982
| 62.335265
| 13.213764
| 29.391204
| 83.394622
| 0
| 24.166739
| 0
| 44.030173
| 39.673568
| 65.854683
| 0
| 0
| 5.316789
| 5.687386
| 0
| 43.175592
| 118.014897
| 31.137896
| 0
| 17.547725
| 54.72778
| 0
| 10.902925
| 0
| 138.66
| 44.402294
| 29.391204
| 0
| 36.470362
| 0
| 27.717214
| 57.875321
| 26.042926
| 54.72778
| 9.883888
| 0
| 2.159824
| 0
| 57.076233
| 25.225789
| 2.549861
| -1.113633
| 15.767464
| 1.849349
| -0.993892
| 9.895671
| 0.419355
| 47
| 3
| 12
| 0
| 8
| 8
| 2
| 1
| 3
| 12
| 3
| 16
| 5
| 0
| 7
| 7
| 11
| 1.8735
| 181.8033
| 0
| 2
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 4
| 4
| 0
| 0
| 0
| 5
| 1
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 9
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1C(=O)C2(N(C(=O)C1(SS2)CC3=CN(C4=CC=CC=C43)C56CC78C(=O)N(C(C(=O)N7C5NC9=CC=CC=C69)(SS8)CO)C)C)CO
|
2,692
| 13.503549
| 13.503549
| 0.148023
| -0.944071
| 0.180939
| 529.638
| 490.326
| 529.290034
| 208
| 0
| 0.245596
| -0.342515
| 0.342515
| 0.245596
| 0.973684
| 1.657895
| 2.342105
| 16.467
| 9.984838
| 2.408815
| -2.33354
| 2.215398
| -2.619866
| 5.975608
| -0.143983
| 3.395356
| 1.841865
| 1,000.932139
| 27.656125
| 22.073132
| 22.073132
| 18.205616
| 13.393556
| 13.393556
| 10.366321
| 10.366321
| 7.138957
| 7.138957
| 4.983943
| 4.983943
| -3.47
| 244,812,997.579607
| 29.091381
| 13.896425
| 7.766202
| 222.59869
| 20.850276
| 24.167363
| 0
| 29.535899
| 0
| 0
| 29.179939
| 5.480097
| 0
| 0
| 57.020953
| 37.164644
| 19.3864
| 0
| 29.179939
| 29.535899
| 0
| 26.330372
| 5.917906
| 89.381411
| 6.544756
| 35.895287
| 0
| 0
| 21.430462
| 0
| 0
| 0
| 70.355181
| 30.393508
| 5.917906
| 64.356677
| 30.331835
| 0
| 0
| 0
| 156.94
| 41.888903
| 23.972686
| 0
| 30.573909
| 45.069686
| 5.563451
| 4.89991
| 5.480097
| 44.17931
| 15.950366
| 5.207253
| 0
| 0
| 66.449058
| 17.152496
| 2.433302
| -2.305147
| 5.892904
| 3.457781
| 4.086273
| 0
| 0.592593
| 38
| 5
| 11
| 0
| 2
| 2
| 1
| 0
| 1
| 6
| 5
| 11
| 9
| 0
| 2
| 2
| 3
| 0.8
| 138.5253
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 5
| 0
| 0
| 0
| 1
| 4
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
CC(C)C1C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N1)CC3=CC=CC=C3)CCCCCC(=O)NO
|
2,693
| 13.719084
| 13.719084
| 0.13921
| -0.989162
| 0.150671
| 573.691
| 530.347
| 573.316249
| 226
| 0
| 0.245607
| -0.496768
| 0.496768
| 0.245607
| 1.02439
| 1.707317
| 2.365854
| 16.468902
| 9.954265
| 2.413215
| -2.339385
| 2.227044
| -2.621332
| 5.975908
| -0.144147
| 3.475179
| 1.875538
| 1,079.818608
| 29.940582
| 24.111137
| 24.111137
| 19.675473
| 14.454617
| 14.454617
| 10.870312
| 10.870312
| 8.001506
| 8.001506
| 5.301003
| 5.301003
| -3.67
| 1,038,633,041.897601
| 31.852307
| 15.362902
| 8.656289
| 240.44212
| 25.587138
| 29.916875
| 0
| 29.535899
| 0
| 0
| 29.179939
| 5.480097
| 0
| 0
| 45.242673
| 49.297378
| 19.3864
| 7.109798
| 33.916802
| 29.535899
| 0
| 26.330372
| 5.917906
| 95.802232
| 13.654554
| 29.82892
| 0
| 5.749512
| 26.167325
| 0
| 5.749512
| 0
| 77.464979
| 30.393508
| 5.917906
| 70.777499
| 24.265468
| 0
| 0
| 0
| 166.17
| 47.796082
| 23.972686
| 0
| 31.087551
| 50.819198
| 5.563451
| 4.89991
| 24.722628
| 25.980209
| 15.950366
| 9.944116
| 5.221486
| 0
| 67.194064
| 17.263528
| 2.378308
| -1.65944
| 3.683761
| 3.969804
| 4.223972
| 1.557849
| 0.62069
| 41
| 5
| 12
| 0
| 2
| 2
| 1
| 0
| 1
| 7
| 5
| 12
| 11
| 0
| 2
| 2
| 3
| 1.1987
| 149.6943
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 5
| 0
| 0
| 0
| 1
| 4
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 2
| 0
|
CCC(C)C1C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N1)CC3=CC=C(C=C3)OC)CCCCCC(=O)NO
|
2,694
| 13.494711
| 13.494711
| 0.127303
| -0.919877
| 0.378554
| 513.639
| 474.327
| 513.295119
| 202
| 0
| 0.245596
| -0.356347
| 0.356347
| 0.245596
| 0.972973
| 1.648649
| 2.324324
| 16.172331
| 9.98626
| 2.4087
| -2.333542
| 2.213918
| -2.619936
| 5.97558
| -0.14398
| 3.349887
| 1.866345
| 982.658753
| 26.949019
| 21.918812
| 21.918812
| 17.667612
| 13.169949
| 13.169949
| 10.21075
| 10.21075
| 6.91114
| 6.91114
| 4.855127
| 4.855127
| -3.43
| 140,125,814.933673
| 28.146158
| 13.210799
| 7.774569
| 217.850418
| 26.167064
| 24.167363
| 0
| 29.535899
| 0
| 0
| 23.972686
| 0
| 0
| 0
| 44.17931
| 43.585466
| 26.434072
| 0
| 23.972686
| 29.535899
| 0
| 26.167064
| 5.917906
| 83.463505
| 13.089513
| 35.895287
| 0
| 0
| 21.267154
| 0
| 0
| 0
| 71.692685
| 30.393508
| 5.917906
| 58.438771
| 30.331835
| 0
| 0
| 0
| 136.71
| 35.981723
| 23.972686
| 0
| 30.060267
| 45.193621
| 5.563451
| 6.923737
| 4.89991
| 44.17931
| 21.267154
| 0
| 0
| 0
| 66.29485
| 11.286722
| 0.859229
| -1.843929
| 6.056608
| 2.976103
| 6.037084
| 0
| 0.592593
| 37
| 4
| 10
| 0
| 2
| 2
| 1
| 0
| 1
| 5
| 4
| 10
| 8
| 0
| 2
| 2
| 3
| 0.6505
| 138.0458
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 5
| 0
| 0
| 0
| 1
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
CC(C)C1C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N1)CC3=CC=CC=C3)CCCCNC(=O)C
|
2,695
| 13.481248
| 13.481248
| 0.040384
| -0.940589
| 0.366538
| 514.623
| 476.319
| 514.279135
| 202
| 0
| 0.30284
| -0.48123
| 0.48123
| 0.30284
| 0.945946
| 1.621622
| 2.297297
| 16.365289
| 9.98493
| 2.408751
| -2.333528
| 2.215341
| -2.619865
| 5.975531
| -0.14399
| 3.349887
| 1.866345
| 982.368259
| 26.949019
| 21.573132
| 21.573132
| 17.667612
| 13.143556
| 13.143556
| 10.225079
| 10.225079
| 7.00106
| 7.00106
| 4.91871
| 4.91871
| -3.43
| 140,125,814.933673
| 28.146158
| 13.210799
| 7.774569
| 217.09479
| 25.956803
| 24.167363
| 0
| 23.628719
| 0
| 5.969305
| 23.972686
| 0
| 0
| 0
| 57.020953
| 37.164644
| 19.3864
| 0
| 29.079213
| 29.598024
| 0
| 20.850276
| 5.917906
| 89.381411
| 6.544756
| 35.895287
| 0
| 0
| 15.950366
| 0
| 0
| 0
| 70.316581
| 30.393508
| 5.917906
| 64.356677
| 30.331835
| 0
| 0
| 0
| 144.91
| 41.951028
| 23.972686
| 0
| 30.573909
| 45.069686
| 5.563451
| 4.89991
| 0
| 44.17931
| 15.950366
| 5.106527
| 0
| 0
| 65.869784
| 17.353911
| 0.843825
| -2.692321
| 5.905826
| 3.296783
| 4.08886
| 0
| 0.592593
| 37
| 4
| 10
| 0
| 2
| 2
| 1
| 0
| 1
| 5
| 4
| 10
| 9
| 0
| 2
| 2
| 3
| 1.3792
| 136.2319
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 5
| 4
| 0
| 0
| 0
| 1
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
CC(C)C1C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N1)CC3=CC=CC=C3)CCCCCC(=O)O
|
2,696
| 13.528249
| 13.528249
| 0.204705
| -0.931345
| 0.169515
| 543.665
| 502.337
| 543.305684
| 214
| 0
| 0.245596
| -0.342515
| 0.342515
| 0.245596
| 0.948718
| 1.615385
| 2.307692
| 16.467001
| 9.984448
| 2.408829
| -2.333555
| 2.215937
| -2.619863
| 5.9756
| -0.143979
| 3.41594
| 1.80365
| 1,016.955835
| 28.363232
| 22.780239
| 22.780239
| 18.705616
| 13.893556
| 13.893556
| 10.719874
| 10.719874
| 7.388957
| 7.388957
| 5.16072
| 5.16072
| -3.47
| 398,599,909.932172
| 30.076773
| 14.619866
| 8.509115
| 228.963632
| 20.850276
| 24.167363
| 0
| 29.535899
| 0
| 0
| 29.179939
| 5.480097
| 0
| 0
| 63.441775
| 37.164644
| 19.3864
| 0
| 29.179939
| 29.535899
| 0
| 26.330372
| 5.917906
| 95.802232
| 6.544756
| 35.895287
| 0
| 0
| 21.430462
| 0
| 0
| 0
| 70.355181
| 30.393508
| 5.917906
| 70.777499
| 30.331835
| 0
| 0
| 0
| 156.94
| 41.888903
| 23.972686
| 0
| 30.573909
| 38.648865
| 18.405095
| 4.89991
| 5.480097
| 44.17931
| 15.950366
| 5.207253
| 0
| 0
| 66.543381
| 17.186526
| 2.458358
| -2.198198
| 5.993251
| 4.576665
| 4.106684
| 0
| 0.607143
| 39
| 5
| 11
| 0
| 2
| 2
| 1
| 0
| 1
| 6
| 5
| 11
| 10
| 0
| 2
| 2
| 3
| 1.1901
| 143.1423
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 5
| 0
| 0
| 0
| 1
| 4
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
|
CC(C)C1C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N1)CC3=CC=CC=C3)CCCCCCC(=O)NO
|
2,697
| 13.475159
| 13.475159
| 0.068769
| -0.960815
| 0.191751
| 515.611
| 478.315
| 515.274384
| 202
| 0
| 0.245596
| -0.342515
| 0.342515
| 0.245596
| 1
| 1.675676
| 2.351351
| 16.467
| 9.98539
| 2.408854
| -2.333494
| 2.214768
| -2.619884
| 5.97566
| -0.143979
| 3.375746
| 1.878741
| 984.929149
| 26.949019
| 21.366026
| 21.366026
| 17.705616
| 12.893556
| 12.893556
| 10.012767
| 10.012767
| 6.888957
| 6.888957
| 4.807166
| 4.807166
| -3.47
| 150,510,663.299922
| 28.106791
| 13.182426
| 7.512422
| 216.233748
| 20.850276
| 24.167363
| 0
| 29.535899
| 0
| 0
| 29.179939
| 5.480097
| 0
| 0
| 50.600131
| 37.164644
| 19.3864
| 0
| 29.179939
| 29.535899
| 0
| 26.330372
| 5.917906
| 82.960589
| 6.544756
| 35.895287
| 0
| 0
| 21.430462
| 0
| 0
| 0
| 70.355181
| 30.393508
| 5.917906
| 57.935856
| 30.331835
| 0
| 0
| 0
| 156.94
| 47.796082
| 23.972686
| 0
| 31.087551
| 32.228043
| 5.563451
| 4.89991
| 5.480097
| 44.17931
| 15.950366
| 5.207253
| 0
| 0
| 66.345511
| 17.109256
| 2.401475
| -2.447097
| 5.761301
| 2.434665
| 4.061555
| 0
| 0.576923
| 37
| 5
| 11
| 0
| 2
| 2
| 1
| 0
| 1
| 6
| 5
| 11
| 8
| 0
| 2
| 2
| 3
| 0.4099
| 133.9083
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 5
| 0
| 0
| 0
| 1
| 4
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CC(C)C1C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N1)CC3=CC=CC=C3)CCCCC(=O)NO
|
2,698
| 11.161482
| 11.161482
| 0.031857
| -0.031857
| 0.216918
| 308.506
| 272.218
| 308.27153
| 128
| 0
| 0.305267
| -0.465969
| 0.465969
| 0.305267
| 0.954545
| 1.545455
| 2.090909
| 16.531807
| 9.993235
| 2.072844
| -2.065005
| 2.228065
| -2.025199
| 5.686599
| -0.142743
| 3.017047
| 1.707489
| 296.082369
| 15.882623
| 14.655149
| 14.655149
| 10.825699
| 9.648995
| 9.648995
| 6.644812
| 6.644812
| 4.623513
| 4.623513
| 3.258998
| 3.258998
| -0.79
| 111,458.7594
| 19.257148
| 13.844292
| 10.868201
| 137.252784
| 4.736863
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 69.939435
| 38.52493
| 6.420822
| 6.606882
| 9.5314
| 5.969305
| 0
| 0
| 5.917906
| 96.81524
| 6.606882
| 12.15204
| 0
| 0
| 0
| 0
| 0
| 0
| 12.576187
| 9.5314
| 5.917906
| 96.81524
| 12.15204
| 0
| 0
| 0
| 26.3
| 0
| 4.794537
| 0
| 5.969305
| 13.027704
| 12.338728
| 77.049859
| 0
| 6.923737
| 12.15204
| 4.736863
| 4.923515
| 0
| 11.161482
| 0
| 0
| 0.865928
| 0
| 22.674196
| 2.374879
| 0
| 0.85
| 22
| 0
| 2
| 1
| 0
| 1
| 0
| 0
| 0
| 2
| 0
| 2
| 14
| 0
| 0
| 0
| 1
| 6.1969
| 93.901
| 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
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 9
| 0
|
CCOC(=O)CCCCCCCCCCCCC1CCC=C1
|
2,699
| 5.612097
| 5.612097
| 0.264627
| 0.264627
| 0.560251
| 348.378
| 330.234
| 348.123034
| 130
| 0
| 0.230801
| -0.492845
| 0.492845
| 0.230801
| 0.807692
| 1.576923
| 2.346154
| 16.696796
| 9.945153
| 2.191641
| -2.137739
| 2.441364
| -2.399349
| 6.220651
| -0.251768
| 3.116614
| 1.942682
| 1,199.655923
| 17.836134
| 14.588659
| 14.588659
| 12.70704
| 8.367315
| 8.367315
| 6.346611
| 6.346611
| 5.026827
| 5.026827
| 3.859404
| 3.859404
| -3.18
| 1,892,174.187488
| 15.104543
| 5.408143
| 1.94657
| 149.359464
| 24.681119
| 5.687386
| 22.998047
| 6.792942
| 0
| 0
| 0
| 0
| 0
| 0
| 12.132734
| 45.810365
| 11.452591
| 19.605819
| 24.681119
| 38.004732
| 0
| 0
| 0
| 0
| 21.012537
| 42.464569
| 0
| 22.998047
| 24.681119
| 5.687386
| 22.998047
| 0
| 21.012537
| 0
| 0
| 0
| 42.464569
| 0
| 32.317345
| 0
| 64.56
| 0
| 0
| 0
| 6.792942
| 5.749512
| 55.253267
| 0
| 14.219595
| 18.199101
| 29.999136
| 18.947452
| 22.130226
| 0
| 0
| 6.536398
| 5.238793
| 2.997182
| 14.363249
| 0
| 0.264627
| 3.302857
| 0.142857
| 26
| 3
| 5
| 0
| 1
| 1
| 4
| 0
| 4
| 4
| 1
| 5
| 2
| 0
| 0
| 0
| 5
| 3.7655
| 100.7351
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 6
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=C(C2=CC(=C3C(=C2C=C1)C=CC4=CC5=C(C=C43)OCO5)[NH3+])OC
|
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