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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
2,200
| 12.22963
| 12.22963
| 0.026479
| -0.307917
| 0.617649
| 226.231
| 216.151
| 226.062994
| 84
| 0
| 0.200543
| -0.507174
| 0.507174
| 0.200543
| 0.823529
| 1.294118
| 1.764706
| 16.259907
| 9.839458
| 2.274295
| -2.192798
| 2.353702
| -2.148004
| 6.149556
| 0.102506
| 2.283953
| 2.295821
| 575.859603
| 11.991199
| 8.973884
| 8.973884
| 8.181541
| 5.346478
| 5.346478
| 4.128425
| 4.128425
| 3.092542
| 3.092542
| 2.32226
| 2.32226
| -2.29
| 10,104.208804
| 9.902268
| 3.350614
| 1.32202
| 97.96254
| 10.213055
| 11.499024
| 0
| 5.783245
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 24.265468
| 29.680459
| 0
| 11.126903
| 15.007592
| 5.783245
| 0
| 0
| 0
| 6.420822
| 0
| 58.652008
| 0
| 11.499024
| 0
| 0
| 11.499024
| 0
| 15.9963
| 6.420822
| 0
| 27.048343
| 36.398202
| 0
| 0
| 0
| 57.53
| 0
| 15.007592
| 0
| 17.282269
| 17.547725
| 11.126903
| 12.132734
| 12.132734
| 12.132734
| 0
| 0
| 0
| 0
| 12.22963
| 19.481531
| 2.212222
| -0.360874
| 10.04939
| 0.554769
| 0
| 0
| 0.071429
| 17
| 2
| 3
| 1
| 0
| 1
| 2
| 0
| 2
| 3
| 2
| 3
| 0
| 0
| 0
| 0
| 3
| 2.233
| 62.4521
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 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
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1C2=C(C(=CC=C2)O)C(=O)C3=C1C=CC=C3O
|
2,201
| 12.702495
| 12.702495
| 0.110614
| -0.27252
| 0.73349
| 398.411
| 376.235
| 398.136553
| 152
| 0
| 0.309835
| -0.492704
| 0.492704
| 0.309835
| 0.896552
| 1.586207
| 2.241379
| 16.696984
| 9.672486
| 2.478703
| -2.335345
| 2.519196
| -2.31158
| 5.783045
| -0.141192
| 3.350141
| 1.713303
| 958.361452
| 20.120591
| 16.52051
| 16.52051
| 14.138892
| 9.531782
| 9.531782
| 7.460654
| 7.460654
| 6.076573
| 6.076573
| 4.785475
| 4.785475
| -3.09
| 8,122,701.599797
| 17.971405
| 6.756446
| 2.675133
| 167.963218
| 28.421178
| 0
| 22.998047
| 12.542454
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 0
| 47.376644
| 11.835812
| 33.854181
| 33.215715
| 5.969305
| 0
| 0
| 11.835812
| 12.338728
| 34.729217
| 40.955823
| 0
| 28.747559
| 23.684315
| 0
| 28.747559
| 0
| 40.698522
| 15.952222
| 11.835812
| 22.608261
| 24.265468
| 0
| 0
| 0
| 72.45
| 0
| 4.794537
| 0
| 30.515966
| 29.604929
| 28.860688
| 0
| 21.329393
| 24.265468
| 0
| 28.421178
| 33.171971
| 0
| 12.702495
| 0
| 3.101241
| 2.534756
| 7.844975
| 0.767167
| 0.639167
| 4.738228
| 0.409091
| 29
| 0
| 7
| 1
| 2
| 3
| 2
| 0
| 2
| 7
| 0
| 7
| 4
| 0
| 1
| 1
| 5
| 2.9183
| 102.149
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 3
| 0
| 0
| 0
| 1
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=CC(=CC(=C1OC)OC)C2C3C(CC4=CC5=C(C=C24)OCO5)COC3=O
|
2,202
| 13.288384
| 13.288384
| 0.001141
| -1.41908
| 0.127531
| 534.606
| 496.302
| 534.257731
| 210
| 0
| 0.332448
| -0.504926
| 0.504926
| 0.332448
| 1.105263
| 1.789474
| 2.421053
| 16.601505
| 9.917688
| 2.434838
| -2.290291
| 2.287244
| -2.499178
| 6.009443
| -0.175103
| 2.860087
| 2.342174
| 1,010.262454
| 28.405048
| 22.522237
| 22.522237
| 17.992509
| 12.93056
| 12.93056
| 9.853793
| 9.853793
| 6.232221
| 6.232221
| 4.224653
| 4.224653
| -3.63
| 107,177,808.241522
| 30.592983
| 14.345489
| 8.1888
| 222.131561
| 29.950693
| 12.207933
| 17.895319
| 6.410095
| 5.90718
| 17.907916
| 19.178149
| 4.794537
| 0
| 0
| 46.100044
| 38.318936
| 6.420822
| 17.168744
| 43.289802
| 35.912577
| 0
| 5.316789
| 11.835812
| 91.076534
| 5.316789
| 23.762553
| 0
| 5.749512
| 10.633577
| 5.687386
| 5.749512
| 0
| 59.685458
| 33.388738
| 11.835812
| 77.080783
| 18.199101
| 0
| 0
| 0
| 157.33
| 59.836253
| 29.079213
| 0
| 23.589565
| 19.251739
| 12.841643
| 32.046576
| 0
| 20.771212
| 10.633577
| 14.210589
| 16.871304
| 0
| 62.71452
| 15.098485
| -0.215001
| -4.274297
| 2.705062
| 0.063858
| 8.702737
| 0
| 0.592593
| 38
| 3
| 11
| 0
| 1
| 1
| 1
| 0
| 1
| 9
| 3
| 11
| 11
| 0
| 1
| 1
| 2
| 3.0903
| 137.1227
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 5
| 5
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CCCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)CC(C)C
|
2,203
| 13.32374
| 13.32374
| 0.018252
| -1.269261
| 0.037246
| 604.713
| 560.361
| 604.344529
| 238
| 0
| 0.326104
| -0.479708
| 0.479708
| 0.326104
| 0.813953
| 1.372093
| 1.883721
| 16.368499
| 10.009441
| 2.303128
| -2.265001
| 2.077117
| -2.581488
| 5.929073
| -0.138753
| 2.938334
| 2.9735
| 1,120.513252
| 32.363232
| 24.492884
| 24.492884
| 20.331514
| 13.84125
| 13.84125
| 10.130001
| 10.130001
| 6.159615
| 6.159615
| 3.935319
| 3.935319
| -4.89
| 866,204,589.62736
| 36.13624
| 19.270684
| 15.062317
| 250.046688
| 54.102889
| 24.411683
| 11.919109
| 11.814359
| 0
| 12.00042
| 19.573884
| 9.589074
| 0
| 0
| 44.17931
| 37.164644
| 19.510334
| 6.041841
| 29.079213
| 42.020049
| 0
| 21.267154
| 38.837385
| 70.118946
| 13.089513
| 35.895287
| 0
| 0
| 44.201824
| 4.794537
| 0
| 0
| 84.383452
| 25.59897
| 5.917906
| 45.094212
| 40.316645
| 0
| 0
| 0
| 282.5
| 53.900049
| 29.079213
| 0
| 50.691908
| 18.270434
| 0
| 0
| 44.17931
| 0
| 31.251964
| 22.93467
| 0
| 0
| 70.258272
| 19.748902
| 21.988837
| -3.168489
| 3.510206
| 1.653762
| 3.841845
| 0
| 0.518519
| 43
| 13
| 16
| 0
| 0
| 0
| 1
| 0
| 1
| 7
| 9
| 16
| 19
| 0
| 0
| 0
| 1
| -1.7182
| 161.6102
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 5
| 4
| 0
| 0
| 2
| 2
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
|
CC(C)C(C(=O)NC(CCCN=C(N)N)C=O)NC(=O)C(CCCN=C(N)N)NC(=O)NC(CC1=CC=CC=C1)C(=O)O
|
2,204
| 11.60343
| 11.60343
| 0.01037
| 0.01037
| 0.665624
| 188.23
| 176.134
| 188.094963
| 72
| 0
| 0.271113
| -0.285363
| 0.285363
| 0.271113
| 1.142857
| 1.785714
| 2.285714
| 16.1428
| 10.308993
| 2.046015
| -2.069965
| 2.044753
| -2.184052
| 5.303326
| 0.629726
| 2.427092
| 2.688006
| 493.751238
| 10.129392
| 8.266777
| 8.266777
| 6.698377
| 4.510192
| 4.510192
| 3.294916
| 3.294916
| 2.35232
| 2.35232
| 1.508471
| 1.508471
| -1.77
| 2,116.423894
| 8.811833
| 3.178136
| 1.266725
| 82.197109
| 0
| 0
| 0
| 0
| 5.559267
| 0
| 9.47634
| 4.681803
| 0
| 0
| 18.199101
| 19.056471
| 18.807967
| 5.687386
| 0
| 0
| 0
| 9.363606
| 7.047672
| 6.923737
| 0
| 52.445934
| 0
| 5.687386
| 5.559267
| 0
| 0
| 0
| 9.363606
| 7.047672
| 6.923737
| 5.693928
| 41.19274
| 0
| 5.687386
| 0
| 26.93
| 0
| 4.794537
| 0
| 5.559267
| 0
| 11.381314
| 0
| 10.74817
| 48.985047
| 0
| 0
| 3.493056
| 0
| 11.60343
| 0
| 1.864031
| 0
| 11.24328
| 0
| 1.9175
| 1.878704
| 0.181818
| 14
| 0
| 3
| 0
| 0
| 0
| 1
| 1
| 2
| 3
| 0
| 3
| 1
| 0
| 0
| 0
| 2
| 1.48442
| 55.747
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CC(=O)N(N1C)C2=CC=CC=C2
|
2,205
| 10.204251
| 10.204251
| 0.208719
| -4.102616
| 0.413121
| 183.1
| 173.02
| 183.029659
| 66
| 0
| 0.325139
| -0.480086
| 0.480086
| 0.325139
| 1.545455
| 2
| 2.272727
| 31.190889
| 10.242221
| 2.181492
| -2.057798
| 2.345025
| -2.303184
| 7.51253
| -0.138057
| 1.80443
| 3.720985
| 186.921439
| 9.068914
| 5.674265
| 6.568692
| 4.827186
| 2.85679
| 4.654394
| 2.121697
| 3.898279
| 1.048588
| 1.889361
| 0.430735
| 1.045255
| -0.42
| 140.745514
| 10.58
| 3.8242
| 5.997537
| 63.181132
| 20.627018
| 6.041841
| 0
| 0
| 0
| 13.565068
| 9.359585
| 0
| 0
| 0
| 0
| 6.420822
| 0
| 6.16191
| 24.252936
| 13.565068
| 0
| 0
| 5.733667
| 12.462662
| 6.16191
| 0
| 0
| 0
| 5.733667
| 0
| 0
| 7.595762
| 33.066407
| 9.359585
| 0
| 6.420822
| 0
| 0
| 0
| 0
| 120.85
| 25.768818
| 9.359585
| 0
| 6.420822
| 0
| 0
| 0
| 0
| 0
| 0
| 20.627018
| 10.204251
| 0
| 26.660077
| 8.200873
| 4.980787
| -1.251435
| -1.192014
| -0.694367
| 0
| -4.102616
| 0.75
| 11
| 5
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 4
| 7
| 4
| 0
| 0
| 0
| 0
| -1.0339
| 37.1393
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C(CP(=O)(O)O)C(C(=O)O)N
|
2,206
| 13.624442
| 13.624442
| 0.163391
| -5.102789
| 0.136458
| 665.617
| 624.289
| 665.226718
| 246
| 0
| 0.356662
| -0.492457
| 0.492457
| 0.356662
| 0.933333
| 1.6
| 2.222222
| 31.194645
| 9.897712
| 2.324934
| -2.256906
| 2.404129
| -2.480866
| 7.665948
| -0.128161
| 3.154273
| 1.596629
| 1,530.074491
| 32.940582
| 25.107098
| 26.895953
| 21.129067
| 15.051992
| 18.276716
| 11.901787
| 15.041515
| 8.388246
| 10.579889
| 6.160553
| 8.280853
| -3.05
| 4,197,892,298.698257
| 34.816121
| 14.580966
| 9.250622
| 261.186336
| 40.677754
| 11.791353
| 0
| 11.814359
| 5.90718
| 15.191525
| 23.513708
| 0
| 0
| 0
| 31.749654
| 78.977837
| 13.344559
| 28.821254
| 47.824217
| 43.522144
| 0
| 10.633577
| 11.651574
| 83.215635
| 6.606882
| 52.585641
| 0
| 5.749512
| 31.713187
| 0
| 5.749512
| 15.191525
| 49.943908
| 31.560814
| 5.917906
| 91.380494
| 30.331835
| 0
| 0
| 0
| 225.58
| 55.605825
| 43.087355
| 0
| 17.547725
| 31.115943
| 61.784567
| 19.410926
| 6.066367
| 6.066367
| 10.633577
| 10.47053
| 30.002465
| 0
| 76.790604
| 3.849826
| 7.77032
| -0.925771
| 4.878136
| 8.320462
| 1.711976
| -10.12024
| 0.5
| 45
| 8
| 13
| 2
| 0
| 2
| 2
| 0
| 2
| 6
| 7
| 15
| 11
| 1
| 0
| 1
| 4
| 1.9817
| 166.5755
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 1
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)NC(CC1=CC(=C(C=C1)P(=O)(O)O)P(=O)(O)O)C(=O)NC2CCCCC3=CC(=C(C=C23)C(=O)N)OCC4CCCCC4
|
2,207
| 5.285648
| 5.285648
| 0.840278
| 0.840278
| 0.424449
| 162.283
| 152.203
| 162.02854
| 52
| 0
| 0.15075
| -0.356503
| 0.356503
| 0.15075
| 1.444444
| 2
| 2.444444
| 32.185696
| 10.393584
| 2.126416
| -2.142499
| 2.11309
| -2.23642
| 8.209773
| 0.538892
| 2.36636
| 2.324578
| 109.525622
| 6.690234
| 5.169488
| 6.802481
| 4.342535
| 3.000013
| 4.287914
| 2.077914
| 3.345431
| 1.465078
| 2.471786
| 0.974241
| 1.48846
| 0.2
| 177.477022
| 7.308696
| 3.388776
| 1.809045
| 64.91018
| 4.89991
| 0
| 4.320534
| 0
| 0
| 0
| 5.138974
| 0
| 0
| 0
| 12.217873
| 24.789566
| 13.089513
| 0
| 0
| 28.48633
| 0
| 4.89991
| 5.138974
| 12.841643
| 13.089513
| 0
| 0
| 0
| 5.138974
| 0
| 0
| 24.165796
| 22.309957
| 0
| 0
| 12.841643
| 0
| 0
| 0
| 0
| 29.26
| 0
| 0
| 0
| 0
| 0
| 17.410047
| 24.789566
| 0
| 0
| 4.89991
| 17.356847
| 0.840278
| 6.158333
| 2.152778
| 5.285648
| 0
| 0
| 0
| 2.529167
| 2.200463
| 0
| 0.8
| 9
| 2
| 2
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 1
| 4
| 0
| 0
| 1
| 1
| 1
| 0.974
| 45.1834
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CCN(C1)C(=S)SN
|
2,208
| 10.851007
| 10.851007
| 0.054738
| -0.886003
| 0.6214
| 338.488
| 304.216
| 338.24571
| 138
| 0
| 0.090538
| -0.395695
| 0.395695
| 0.090538
| 0.916667
| 1.666667
| 2.333333
| 16.33141
| 9.388434
| 2.697453
| -2.661645
| 2.747331
| -2.627055
| 5.189247
| -0.21585
| 2.926548
| 1.743924
| 523.768238
| 17.380469
| 15.169323
| 15.169323
| 11.25575
| 9.878447
| 9.878447
| 10.01731
| 10.01731
| 9.544305
| 9.544305
| 7.933398
| 7.933398
| -0.16
| 316,266.213246
| 17.263682
| 5.184563
| 1.837873
| 144.826762
| 20.42611
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 13.847474
| 79.950272
| 5.41499
| 24.918781
| 20.42611
| 0
| 0
| 0
| 33.99869
| 76.919065
| 13.213764
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 45.344891
| 0
| 33.99869
| 65.214047
| 0
| 0
| 0
| 0
| 80.92
| 17.120008
| 20.42611
| 0
| 29.961651
| 18.256634
| 44.945751
| 0
| 0
| 0
| 13.847474
| 0
| 0
| 0
| 0
| 41.34698
| -0.949246
| 1.181146
| 0
| 7.325679
| 4.428774
| 0
| 1
| 24
| 4
| 4
| 4
| 0
| 4
| 0
| 0
| 0
| 4
| 4
| 4
| 2
| 4
| 0
| 4
| 4
| 2.0858
| 91.1812
| 0
| 4
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC12CCC(C(C1CCC3C24CCC(C(C3)C4)(CO)O)(C)CO)O
|
2,209
| 10.954129
| 10.954129
| 0.29437
| -0.29437
| 0.264581
| 262.374
| 244.23
| 262.102751
| 96
| 0
| 0.307563
| -0.425527
| 0.425527
| 0.307563
| 1.333333
| 2.111111
| 2.833333
| 32.166535
| 10.250987
| 2.041919
| -2.056627
| 2.281636
| -2.0167
| 7.992052
| -0.131556
| 2.34621
| 2.498111
| 443.29709
| 13.217332
| 10.862573
| 11.67907
| 8.736382
| 6.096736
| 7.082334
| 3.786161
| 4.803337
| 2.183017
| 3.119963
| 1.326995
| 2.083487
| -1.4
| 10,611.906078
| 14.660241
| 8.656018
| 5.787929
| 113.113285
| 4.736863
| 5.749512
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 17.682319
| 31.397727
| 18.553556
| 13.344559
| 10.648337
| 9.5314
| 17.73119
| 0
| 0
| 0
| 38.005423
| 5.752854
| 24.265468
| 0
| 17.59038
| 4.736863
| 0
| 5.749512
| 11.761885
| 11.722159
| 4.794537
| 11.840869
| 33.109939
| 29.160952
| 0
| 0
| 0
| 26.3
| 0
| 4.794537
| 0
| 5.969305
| 5.749512
| 23.48998
| 13.344559
| 17.828252
| 18.199101
| 18.764606
| 4.736863
| 5.133005
| 1.596236
| 11.91014
| 0
| 0
| 7.305812
| 7.527787
| 3.293117
| 3.567236
| 0
| 0.4
| 18
| 0
| 2
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 0
| 3
| 5
| 0
| 0
| 0
| 1
| 3.8976
| 75.776
| 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
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CCCCC#CCSC1=CC=CC=C1OC(=O)C
|
2,210
| 14.150537
| 14.150537
| 0.198039
| -1.151562
| 0.334693
| 609.768
| 562.392
| 609.352634
| 240
| 0
| 0.24748
| -0.417084
| 0.417084
| 0.24748
| 0.977273
| 1.75
| 2.477273
| 16.644486
| 9.927213
| 2.41028
| -2.393283
| 2.282994
| -2.623149
| 5.996926
| -0.147461
| 3.417952
| 1.718114
| 1,355.381649
| 31.80239
| 26.395594
| 26.395594
| 21.19231
| 16.073458
| 16.073458
| 12.019302
| 12.019302
| 9.106373
| 9.106373
| 6.210986
| 6.210986
| -3.89
| 5,615,551,721.754061
| 33.012031
| 15.210418
| 7.418662
| 258.928705
| 25.687864
| 37.060406
| 0
| 23.628719
| 0
| 0
| 23.972686
| 0
| 4.730408
| 0
| 58.232778
| 44.088381
| 30.336075
| 11.713544
| 28.810275
| 40.314889
| 0
| 25.580683
| 5.917906
| 109.146791
| 13.654554
| 36.025763
| 0
| 0
| 20.787954
| 0
| 0
| 0
| 70.822358
| 23.972686
| 5.917906
| 96.58472
| 30.462312
| 0
| 10.902925
| 0
| 138.84
| 35.981723
| 23.972686
| 0
| 23.51551
| 62.440183
| 24.779166
| 11.840205
| 11.096753
| 45.03668
| 15.950366
| 4.837589
| 1.534437
| 0
| 74.741554
| 9.550407
| 1.231546
| -1.634906
| 3.751147
| 7.700675
| 6.109089
| 1.51605
| 0.606061
| 44
| 3
| 11
| 0
| 2
| 2
| 1
| 1
| 2
| 7
| 3
| 11
| 11
| 0
| 2
| 2
| 4
| 3.197
| 166.3771
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 5
| 5
| 0
| 0
| 0
| 2
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
CCC(C)C1C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(=O)N1)C3=CN(C4=CC=CC=C43)OC)CCCCCC(=O)CC
|
2,211
| 11.373338
| 11.373338
| 0.089934
| -0.415735
| 0.631706
| 270.24
| 260.16
| 270.052823
| 100
| 0
| 0.185586
| -0.507966
| 0.507966
| 0.185586
| 0.8
| 1.45
| 2.15
| 16.347216
| 10.05956
| 2.179613
| -2.108884
| 2.403041
| -1.987511
| 5.7612
| 0.442872
| 2.375361
| 2.266158
| 801.654122
| 14.275656
| 10.199589
| 10.199589
| 9.541714
| 5.836611
| 5.836611
| 4.3583
| 4.3583
| 2.950561
| 2.950561
| 2.026346
| 2.026346
| -2.95
| 38,062.778069
| 12.102762
| 4.307802
| 1.948261
| 112.873657
| 19.736733
| 34.332482
| 5.42879
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 0
| 24.265468
| 23.762553
| 0
| 19.736733
| 0
| 0
| 0
| 0
| 0
| 0
| 52.687897
| 0
| 39.895933
| 5.42879
| 0
| 17.248535
| 0
| 15.319582
| 0
| 0
| 0
| 51.676258
| 0
| 22.647398
| 0
| 90.9
| 5.42879
| 20.114119
| 0
| 28.572234
| 11.323699
| 6.066367
| 24.265468
| 12.132734
| 0
| 0
| 4.417151
| 5.528563
| 0
| 11.373338
| 28.894251
| 0.295302
| 0.008478
| 9.733402
| 0
| 0
| 0
| 0
| 20
| 3
| 5
| 1
| 1
| 2
| 1
| 0
| 1
| 5
| 3
| 5
| 1
| 0
| 0
| 0
| 3
| 2.5284
| 72.0304
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CC=C1C2=CC(=C3C(=CC(=O)C=C3O2)O)O)O
|
2,212
| 10.887634
| 10.887634
| 0.043981
| -0.04787
| 0.678617
| 166.176
| 156.096
| 166.062994
| 64
| 0
| 0.1607
| -0.504254
| 0.504254
| 0.1607
| 1.5
| 2.166667
| 2.666667
| 16.474034
| 10.12926
| 2.042093
| -2.030508
| 2.256164
| -1.924494
| 5.941964
| 0.101261
| 2.045916
| 3.1343
| 304.641999
| 9.137828
| 6.995761
| 6.995761
| 5.647066
| 3.528137
| 3.528137
| 2.442814
| 2.442814
| 1.586249
| 1.586249
| 0.896616
| 0.896616
| -1.51
| 482.836281
| 8.585329
| 3.257953
| 1.557011
| 70.595531
| 9.84339
| 0
| 17.282269
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 0
| 25.122838
| 5.563451
| 7.109798
| 14.637928
| 5.783245
| 0
| 0
| 0
| 6.923737
| 7.109798
| 23.762553
| 0
| 11.499024
| 4.736863
| 0
| 11.499024
| 0
| 17.99957
| 0
| 0
| 17.281726
| 18.199101
| 0
| 0
| 0
| 46.53
| 0
| 9.901065
| 0
| 11.532757
| 11.312963
| 0
| 26.166269
| 6.066367
| 0
| 0
| 4.736863
| 4.833565
| 0
| 10.887634
| 9.180437
| 0.532083
| 0.318056
| 4.507361
| 0
| 1.464108
| 1.443422
| 0.222222
| 12
| 1
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 1
| 3
| 2
| 0
| 0
| 0
| 1
| 1.6034
| 44.6633
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 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
|
CC(=O)C1=CC(=C(C=C1)O)OC
|
2,213
| 10.260322
| 10.260322
| 0.016275
| -0.037993
| 0.721339
| 267.328
| 250.192
| 267.125929
| 102
| 0
| 0.165212
| -0.504244
| 0.504244
| 0.165212
| 1.1
| 1.95
| 2.8
| 16.303434
| 9.76735
| 2.334924
| -2.394072
| 2.492938
| -2.350221
| 5.817771
| 0.227669
| 2.463127
| 2.05385
| 708.376459
| 13.853007
| 11.427063
| 11.427063
| 9.664704
| 7.027585
| 7.027585
| 5.796321
| 5.796321
| 4.72108
| 4.72108
| 3.674354
| 3.674354
| -2
| 59,831.805819
| 11.795918
| 3.996327
| 1.44
| 117.649847
| 10.213055
| 0
| 11.499024
| 0
| 0
| 0
| 4.89991
| 0
| 0
| 0
| 24.265468
| 48.209488
| 18.150049
| 0
| 10.213055
| 0
| 0
| 4.89991
| 0
| 18.883484
| 13.592428
| 47.02219
| 0
| 22.625927
| 0
| 0
| 11.499024
| 0
| 28.705393
| 12.841643
| 0
| 22.732195
| 30.331835
| 0
| 11.126903
| 0
| 43.7
| 0
| 10.213055
| 0
| 11.499024
| 6.041841
| 36.076754
| 11.126903
| 6.066367
| 6.066367
| 30.146683
| 0
| 0
| 0
| 2.387577
| 20.05912
| 5.707817
| -0.021719
| 10.195638
| 1.939257
| 1.069959
| 2.162351
| 0.294118
| 20
| 2
| 3
| 1
| 1
| 2
| 2
| 0
| 2
| 3
| 2
| 3
| 0
| 0
| 0
| 0
| 4
| 2.8499
| 77.9866
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 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
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1CCC2=C3C1CC4=C(C3=CC=C2)C(=C(C=C4)O)O
|
2,214
| 6.003505
| 6.003505
| 0.482778
| 0.482778
| 0.662397
| 245.113
| 235.033
| 244.028252
| 80
| 0
| 0.195502
| -0.398642
| 0.398642
| 0.195502
| 1.333333
| 2
| 2.533333
| 35.496835
| 10.257341
| 2.109372
| -2.105303
| 2.322126
| -2.259878
| 6.398143
| 0.958851
| 2.630882
| 2.271813
| 393.568526
| 10.836499
| 7.849407
| 9.361265
| 7.164704
| 4.464728
| 5.220657
| 3.141655
| 3.956055
| 1.982005
| 2.578187
| 1.312186
| 1.91062
| -1.13
| 3,583.26113
| 10.389906
| 4.163275
| 2.272191
| 97.461868
| 16.367245
| 0
| 5.959555
| 0
| 0
| 0
| 4.992405
| 0
| 0
| 0
| 23.20188
| 12.132734
| 12.232143
| 22.277409
| 0
| 40.536207
| 0
| 5.316789
| 4.992405
| 0
| 24.139969
| 22.178001
| 0
| 0
| 16.367245
| 11.374773
| 0
| 23.20188
| 19.049067
| 0
| 0
| 0
| 17.125139
| 10.045267
| 0
| 0
| 62.44
| 0
| 0
| 0
| 0
| 27.379594
| 13.089513
| 0
| 12.132734
| 0
| 15.625982
| 28.935547
| 0
| 12.00701
| 4.181524
| 7.054109
| 6.758367
| 0.683862
| 3.288255
| 0
| 1.582428
| 0
| 0.222222
| 15
| 4
| 4
| 0
| 1
| 1
| 1
| 0
| 1
| 4
| 3
| 6
| 1
| 0
| 0
| 0
| 2
| 1.9467
| 64.8018
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 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
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CN=C(N1)NC2=C(C=C(C=C2Cl)N)Cl
|
2,215
| 11.209559
| 11.209559
| 0.148509
| -1.840041
| 0.145671
| 553.61
| 510.266
| 553.295907
| 222
| 0
| 0.197104
| -0.393609
| 0.393609
| 0.197104
| 0.868421
| 1.552632
| 2.184211
| 16.796799
| 9.842424
| 2.567557
| -2.529665
| 2.376644
| -2.718927
| 5.025896
| -0.407007
| 2.86841
| 1.465473
| 800.787632
| 28.101565
| 21.392849
| 21.392849
| 17.821624
| 12.853014
| 12.853014
| 10.847384
| 10.847384
| 8.134403
| 8.134403
| 5.755026
| 5.755026
| -0.64
| 159,344,764.307226
| 30.321613
| 11.690583
| 5.470075
| 219.622264
| 82.574938
| 42.727765
| 18.367165
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 26.813052
| 12.083682
| 36.940337
| 54.323479
| 0
| 0
| 5.316789
| 22.93467
| 123.277447
| 13.654554
| 0
| 0
| 0
| 28.251459
| 0
| 0
| 0
| 147.805785
| 23.684315
| 0
| 19.76538
| 0
| 0
| 0
| 0
| 283.64
| 110.118948
| 30.639164
| 0
| 12.841643
| 0
| 0
| 6.923737
| 7.047672
| 0
| 5.316789
| 46.618985
| 29.673646
| 0
| 0
| 65.396123
| 24.074649
| -1.840041
| -4.10722
| -12.51747
| 0.847806
| 1.55584
| 1
| 38
| 15
| 16
| 1
| 3
| 4
| 0
| 0
| 0
| 16
| 11
| 16
| 6
| 1
| 3
| 4
| 4
| -6.5592
| 127.6611
| 0
| 6
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 4
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1(C(C(C(C(O1)CO)N)O)O)OC2C(C(C3C(O2)CC(C(O3)OC4C(CC(C(C4O)O)N)N)N)O)NC
|
2,216
| 2.642361
| 2.642361
| 0.598614
| 0.598614
| 0.710902
| 322.496
| 292.256
| 322.240899
| 128
| 0
| 0.037027
| -0.367832
| 0.367832
| 0.037027
| 0.791667
| 1.375
| 1.958333
| 15.172622
| 10.113124
| 2.261187
| -2.319257
| 2.285903
| -2.380154
| 5.493295
| 0.299214
| 3.061726
| 1.696637
| 593.876858
| 16.77781
| 15.117677
| 15.117677
| 11.813193
| 9.422568
| 9.422568
| 6.740162
| 6.740162
| 5.325861
| 5.325861
| 3.90248
| 3.90248
| -1.8
| 512,851.372406
| 17.037033
| 8.343089
| 3.990123
| 146.651755
| 9.799819
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 56.312044
| 62.156371
| 18.273984
| 0
| 0
| 5.687386
| 0
| 4.89991
| 0
| 39.15178
| 31.078935
| 65.724207
| 0
| 0
| 4.89991
| 5.687386
| 0
| 0
| 37.120776
| 12.841643
| 0
| 31.395199
| 54.597304
| 0
| 0
| 0
| 6.48
| 0
| 0
| 0
| 0
| 6.041841
| 19.634269
| 42.621511
| 0
| 0
| 78.244597
| 0
| 0
| 0
| 5.162769
| 0
| 4.439075
| 0
| 20.512414
| 3.579459
| 9.139616
| 0
| 0.454545
| 24
| 0
| 2
| 1
| 0
| 1
| 2
| 0
| 2
| 2
| 0
| 2
| 8
| 0
| 0
| 0
| 3
| 4.3923
| 103.831
| 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
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCN(CC)CCCN(C1CC2=CC=CC=C2C1)C3=CC=CC=C3
|
2,217
| 10.165287
| 10.165287
| 0.783594
| -4.71322
| 0.268359
| 232.125
| 219.021
| 232.034804
| 86
| 0
| 0.469171
| -0.393579
| 0.469171
| 0.393579
| 1.142857
| 1.642857
| 2
| 31.204461
| 10.11008
| 2.26371
| -2.206936
| 2.353141
| -2.412007
| 7.458286
| -0.089051
| 2.099672
| 3.957291
| 201.90832
| 11.353371
| 7.093256
| 7.987683
| 6.275874
| 3.627811
| 5.158108
| 2.594205
| 3.833558
| 1.38898
| 1.8744
| 0.636481
| 0.983405
| -0.05
| 673.994828
| 13.95
| 5.739535
| 5.632157
| 79.627578
| 30.212933
| 18.311899
| 0
| 0
| 0
| 7.822697
| 4.523747
| 4.565048
| 0
| 0
| 0
| 0
| 0
| 13.213764
| 39.301728
| 7.822697
| 0
| 0
| 0
| 18.311899
| 13.213764
| 0
| 0
| 0
| 0
| 0
| 0
| 7.822697
| 61.738596
| 9.088795
| 0
| 0
| 0
| 0
| 0
| 0
| 147.68
| 39.34836
| 4.565048
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.523747
| 30.212933
| 14.036118
| 0
| 16.456749
| 35.166558
| 0
| 0
| 0
| -5.012318
| -1.628332
| -4.71322
| 1
| 14
| 6
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 6
| 9
| 6
| 0
| 0
| 0
| 0
| -2.8293
| 43.1023
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C(C(C(C(COP(=O)(O)O)O)O)O)O
|
2,218
| 10.53603
| 10.53603
| 0.212141
| -0.212141
| 0.328399
| 303.49
| 270.226
| 303.256215
| 124
| 0
| 0.216924
| -0.36968
| 0.36968
| 0.216924
| 0.727273
| 1.181818
| 1.636364
| 16.146021
| 10.163153
| 1.897761
| -1.90666
| 2.008295
| -2.086741
| 5.731015
| -0.1176
| 2.498265
| 3.40147
| 363.903534
| 16.305272
| 14.175469
| 14.175469
| 10.770056
| 8.652779
| 8.652779
| 5.447048
| 5.447048
| 3.251475
| 3.251475
| 1.955088
| 1.955088
| -1.57
| 61,147.523799
| 20.43
| 17.481467
| 18.43
| 136.416152
| 5.733667
| 0
| 0
| 5.90718
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 68.373541
| 44.945751
| 6.420822
| 0
| 4.794537
| 5.90718
| 0
| 0
| 5.733667
| 71.131953
| 0
| 48.608161
| 0
| 0
| 5.733667
| 0
| 0
| 0
| 5.90718
| 4.794537
| 0
| 71.131953
| 48.608161
| 0
| 0
| 0
| 43.09
| 0
| 4.794537
| 0
| 5.90718
| 6.420822
| 32.104108
| 25.683286
| 0
| 0
| 55.531898
| 5.733667
| 0
| 0
| 10.53603
| 0
| 5.074071
| -0.212141
| 0
| 28.032786
| 2.23592
| 0
| 0.55
| 22
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 14
| 0
| 0
| 0
| 0
| 5.6174
| 97.5984
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 8
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
|
CCCCCC=CCC=CCC=CCC=CCCCC(=O)N
|
2,219
| 11.345753
| 11.345753
| 0.010143
| -0.091771
| 0.179737
| 346.555
| 308.251
| 346.28718
| 142
| 0
| 0.305545
| -0.462953
| 0.462953
| 0.305545
| 0.76
| 1.24
| 1.72
| 16.541568
| 10.163301
| 2.027935
| -2.059271
| 2.025399
| -2.101209
| 5.689356
| -0.146961
| 2.566873
| 3.472205
| 413.808727
| 18.589729
| 16.583717
| 16.583717
| 12.163902
| 9.958631
| 9.958631
| 6.51935
| 6.51935
| 3.576347
| 3.576347
| 2.247012
| 2.247012
| -1.57
| 233,942.193946
| 23.43
| 18.764156
| 20.385514
| 155.284633
| 4.736863
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 68.373541
| 58.793226
| 6.420822
| 6.103966
| 9.5314
| 5.969305
| 0
| 0
| 0
| 91.083394
| 0
| 48.608161
| 0
| 0
| 0
| 0
| 0
| 0
| 12.073272
| 9.5314
| 0
| 84.979428
| 48.608161
| 0
| 0
| 0
| 26.3
| 0
| 4.794537
| 0
| 12.073272
| 6.420822
| 32.104108
| 25.683286
| 0
| 13.847474
| 55.531898
| 4.736863
| 5.0943
| 0
| 11.345753
| 0
| 0
| -0.091771
| 0
| 28.154007
| 5.997711
| 0
| 0.608696
| 25
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 15
| 0
| 0
| 0
| 0
| 7.0837
| 109.632
| 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
| 8
| 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
| 3
| 0
|
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(C)C
|
2,220
| 12.632885
| 12.632885
| 0.015713
| -4.535613
| 0.020202
| 768.114
| 685.458
| 767.582891
| 310
| 0
| 0.305736
| -0.756117
| 0.756117
| 0.305736
| 0.584906
| 1.037736
| 1.54717
| 31.204697
| 10.045072
| 2.199642
| -2.279985
| 2.379653
| -2.373933
| 7.454038
| -0.87
| 3.10573
| 4.356507
| 988.72628
| 39.146079
| 34.954414
| 35.848841
| 25.593465
| 21.3704
| 22.830993
| 15.353847
| 16.764672
| 8.883334
| 9.847435
| 5.537791
| 6.266425
| -1.54
| 106,988,607,586.3574
| 51.46
| 37.387311
| 41.462564
| 326.602702
| 27.897663
| 19.255605
| 0
| 0
| 7.822697
| 5.969305
| 9.359585
| 0
| 0
| 0
| 158.76796
| 51.366573
| 13.027704
| 34.35678
| 37.257248
| 13.792002
| 0
| 0
| 0
| 174.05116
| 54.1153
| 48.608161
| 0
| 0
| 4.893412
| 0
| 0
| 7.822697
| 70.671603
| 27.880806
| 0
| 167.947193
| 48.608161
| 0
| 0
| 0
| 94.12
| 13.926664
| 14.252997
| 0
| 32.210773
| 24.055491
| 38.52493
| 102.733146
| 0
| 21.143016
| 62.455635
| 18.52122
| 34.476837
| 0
| 24.985871
| 0
| 0
| -0.38772
| 0
| 44.098858
| 5.310963
| 1.320746
| 0.795455
| 53
| 0
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 0
| 9
| 39
| 0
| 0
| 0
| 0
| 11.7496
| 221.8249
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17
| 0
|
CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC
|
2,221
| 12.64851
| 12.64851
| 0.078213
| -4.285613
| 0.021881
| 769.122
| 685.458
| 768.590167
| 310
| 0
| 0.472026
| -0.457405
| 0.472026
| 0.457405
| 0.584906
| 1.037736
| 1.54717
| 31.204697
| 10.045072
| 2.259113
| -2.241505
| 2.428334
| -2.3704
| 7.469355
| -0.869966
| 3.10573
| 4.356507
| 988.72628
| 39.146079
| 34.99338
| 35.887807
| 25.593465
| 21.387825
| 22.883271
| 15.375189
| 16.828698
| 8.893395
| 9.877618
| 5.544253
| 6.285809
| -1.54
| 106,988,607,586.3574
| 51.46
| 37.387311
| 41.462564
| 326.602702
| 18.850168
| 19.255605
| 0
| 0
| 0
| 13.792002
| 13.842032
| 4.565048
| 0
| 0
| 158.76796
| 51.366573
| 13.027704
| 34.35678
| 37.257248
| 13.792002
| 0
| 0
| 0
| 174.05116
| 54.1153
| 48.608161
| 0
| 0
| 0
| 0
| 0
| 7.822697
| 75.565014
| 27.880806
| 0
| 167.947193
| 48.608161
| 0
| 0
| 0
| 91.29
| 13.926664
| 14.252997
| 0
| 32.210773
| 24.055491
| 38.52493
| 102.733146
| 0
| 21.143016
| 62.455635
| 18.52122
| 34.886134
| 0
| 22.826168
| 0
| 0
| -0.367312
| 0
| 44.30586
| 5.522736
| 1.63197
| 0.795455
| 53
| 1
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 1
| 9
| 39
| 0
| 0
| 0
| 0
| 12.3816
| 224.0437
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17
| 0
|
CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC
|
2,222
| 11.972337
| 11.972337
| 0.243311
| -4.689669
| 0.236273
| 356.472
| 325.224
| 356.2327
| 142
| 0
| 0.449469
| -0.28959
| 0.449469
| 0.28959
| 0.72
| 1.16
| 1.6
| 19.4133
| 10.137074
| 2.364158
| -2.023584
| 2.186875
| -2.215228
| 5.833807
| -0.170632
| 2.562056
| 3.53504
| 442.54774
| 18.805272
| 15.232012
| 15.232012
| 11.98138
| 9.181051
| 9.181051
| 5.901671
| 5.901671
| 3.54831
| 3.54831
| 2.08315
| 2.08315
| -1.58
| 198,838.599658
| 23.42
| 15.919281
| 17.04407
| 149.937809
| 0
| 0
| 0
| 5.783245
| 0
| 6.176299
| 4.794537
| 0
| 13.171245
| 0
| 68.373541
| 44.945751
| 6.420822
| 0
| 17.965782
| 5.783245
| 0
| 0
| 0
| 77.308252
| 0
| 48.608161
| 0
| 0
| 0
| 13.171245
| 0
| 0
| 11.959543
| 4.794537
| 0
| 71.131953
| 48.608161
| 0
| 0
| 0
| 17.07
| 18.380365
| 17.965782
| 0
| 6.420822
| 6.420822
| 25.683286
| 19.262465
| 0
| 18.22806
| 37.303838
| 0
| 35.917011
| 0
| 10.654086
| 0
| 0
| -1.635752
| 0
| 19.776357
| 2.204966
| 0
| 0.571429
| 25
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 4
| 14
| 0
| 0
| 0
| 0
| 7.2635
| 99.466
| 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
| 3
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 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
| 3
| 0
|
CCCCCC=CCC=CCC=CCC=CCCCC(=O)C(F)(F)F
|
2,223
| 12.724129
| 12.724129
| 0.001435
| -1.088187
| 0.446317
| 388.376
| 368.216
| 388.127051
| 148
| 0
| 0.336695
| -0.46558
| 0.46558
| 0.336695
| 1.107143
| 1.678571
| 2.214286
| 16.628659
| 9.794448
| 2.402396
| -2.295104
| 2.419299
| -2.325607
| 6.002921
| -0.385208
| 2.643769
| 2.707139
| 914.612153
| 21.007707
| 15.89881
| 15.89881
| 13.183647
| 8.353228
| 8.353228
| 6.221018
| 6.221018
| 4.236566
| 4.236566
| 3.098954
| 3.098954
| -3.49
| 1,065,637.299945
| 20.817456
| 8.466609
| 4.082269
| 160.705108
| 14.790515
| 6.606882
| 5.783245
| 0
| 5.687386
| 11.938611
| 14.908855
| 9.589074
| 0
| 0
| 18.199101
| 20.771212
| 23.023897
| 29.097224
| 28.780649
| 23.409242
| 0
| 5.316789
| 0
| 26.689118
| 13.71668
| 62.483526
| 0
| 0
| 5.316789
| 5.687386
| 0
| 0
| 36.361846
| 23.857337
| 10.114318
| 32.252569
| 46.805756
| 0
| 0
| 0
| 124.84
| 29.38671
| 24.49793
| 0
| 28.180292
| 11.394079
| 0
| 32.232636
| 19.913841
| 0
| 5.316789
| 9.473726
| 9.869709
| 0
| 47.343204
| 14.460265
| 0.701246
| -3.039761
| 5.81468
| 0
| 4.005417
| 1.178573
| 0.315789
| 28
| 1
| 9
| 0
| 1
| 1
| 1
| 0
| 1
| 8
| 1
| 9
| 6
| 0
| 0
| 0
| 2
| 2.1348
| 98.0291
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=C(C(C(=C(N1)C)C(=O)OCC(=O)C)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC
|
2,224
| 12.579563
| 12.579563
| 0.000983
| -1.546701
| 0.120008
| 552.626
| 508.274
| 552.311892
| 222
| 0
| 0.2487
| -0.393567
| 0.393567
| 0.2487
| 0.947368
| 1.631579
| 2.263158
| 16.717986
| 9.831015
| 2.507304
| -2.480437
| 2.311481
| -2.687532
| 5.803949
| -0.313536
| 2.891653
| 1.820631
| 755.411565
| 28.145535
| 21.196712
| 21.196712
| 18.013677
| 12.94035
| 12.94035
| 10.187199
| 10.187199
| 7.369153
| 7.369153
| 5.022781
| 5.022781
| -1.09
| 157,711,855.480875
| 31.437818
| 14.000261
| 7.153619
| 220.221729
| 78.465215
| 42.727765
| 12.580053
| 5.90718
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 0
| 32.228043
| 12.586597
| 30.836371
| 49.274626
| 5.90718
| 0
| 5.316789
| 28.668337
| 111.262434
| 19.696395
| 0
| 0
| 0
| 33.985126
| 0
| 0
| 0
| 136.715359
| 23.741989
| 0
| 25.683286
| 0
| 0
| 0
| 0
| 297.27
| 91.989243
| 30.327174
| 0
| 32.035122
| 12.841643
| 0
| 0
| 0
| 0
| 5.316789
| 47.615789
| 23.276094
| 0
| 12.579563
| 54.353178
| 29.553528
| -0.762304
| -3.539652
| -10.830786
| -0.296288
| 0
| 0.954545
| 38
| 16
| 16
| 1
| 2
| 3
| 0
| 0
| 0
| 15
| 11
| 16
| 10
| 1
| 2
| 3
| 3
| -6.3994
| 130.6147
| 0
| 5
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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(C(OC1CN)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CO)O)N)O)NC(=O)C(CCN)O)N)N
|
2,225
| 5.115591
| 5.115591
| 0.122074
| 0.122074
| 0.223905
| 172.236
| 156.108
| 172.143645
| 70
| 0
| 0.185403
| -0.370153
| 0.370153
| 0.185403
| 0.75
| 1.083333
| 1.333333
| 14.981477
| 10.300678
| 1.861996
| -1.945971
| 1.888484
| -2.230768
| 5.754663
| 0.754432
| 1.950023
| 3.228008
| 144.877124
| 9.397341
| 7.032255
| 7.032255
| 5.625898
| 3.73437
| 3.73437
| 2.320279
| 2.320279
| 1.154983
| 1.154983
| 0.63992
| 0.63992
| -1.46
| 331.503884
| 10.54
| 6.263007
| 8.54
| 71.714169
| 22.93467
| 0
| 11.919109
| 0
| 0
| 0
| 9.984809
| 0
| 0
| 0
| 0
| 12.841643
| 13.089513
| 0
| 0
| 11.919109
| 0
| 0
| 32.919479
| 12.841643
| 13.089513
| 0
| 0
| 0
| 22.93467
| 0
| 0
| 0
| 25.008622
| 0
| 0
| 12.841643
| 9.984809
| 0
| 0
| 0
| 128.8
| 0
| 0
| 0
| 11.919109
| 13.089513
| 12.841643
| 0
| 0
| 0
| 9.984809
| 22.93467
| 0
| 0
| 7.604977
| 0
| 20.462364
| 0.244148
| 0
| 1.767222
| 1.254622
| 0
| 0.666667
| 12
| 8
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 4
| 6
| 5
| 0
| 0
| 0
| 0
| -1.6866
| 50.5876
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
|
C(CCN=C(N)N)CN=C(N)N
|
2,226
| 10.4732
| 10.4732
| 0.052931
| -0.052931
| 0.401241
| 325.327
| 314.239
| 325.085127
| 118
| 0
| 0.199571
| -0.494054
| 0.494054
| 0.199571
| 0.64
| 1.08
| 1.56
| 16.288145
| 10.040393
| 2.234614
| -2.012473
| 2.448267
| -1.975136
| 5.996353
| 0.428745
| 3.259813
| 2.113097
| 1,449.196863
| 16.706378
| 12.907657
| 12.907657
| 12.237183
| 7.996341
| 7.996341
| 6.277332
| 6.277332
| 4.969606
| 4.969606
| 3.982508
| 3.982508
| -3.6
| 1,648,852.320746
| 12.778099
| 4.076188
| 1.393543
| 139.424661
| 10.213055
| 0
| 11.759977
| 0
| 0
| 0
| 4.983979
| 9.984809
| 0
| 0
| 36.398202
| 12.132734
| 20.8746
| 32.861682
| 10.213055
| 22.147221
| 0
| 4.983979
| 9.984809
| 0
| 0
| 80.119997
| 0
| 11.759977
| 10.714461
| 11.374773
| 11.759977
| 0
| 15.197033
| 0
| 20.8746
| 0
| 58.515746
| 0
| 10.772448
| 0
| 80.97
| 0
| 10.213055
| 0
| 11.759977
| 10.772448
| 42.963833
| 0
| 0
| 48.530937
| 4.983979
| 9.984809
| 0
| 0
| 12.204236
| 27.318643
| 1.489259
| -0.105863
| 15.593725
| 0
| 0
| 0
| 0
| 25
| 3
| 5
| 0
| 2
| 2
| 3
| 1
| 4
| 4
| 3
| 5
| 0
| 0
| 0
| 0
| 6
| 2.68246
| 91.4883
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC2=C3C4=C(NC(=C4C5=C6C=CC=CC6=NC5=C3N=C2C=C1)O)O
|
2,227
| 11.289815
| 11.289815
| 0.055444
| -0.2875
| 0.454398
| 179.219
| 166.115
| 179.094629
| 70
| 0
| 0.335465
| -0.449127
| 0.449127
| 0.335465
| 1.846154
| 2.615385
| 3.230769
| 16.532569
| 10.124176
| 2.15382
| -2.208402
| 2.082995
| -2.288753
| 5.886866
| -0.137526
| 2.139624
| 2.470036
| 262.588536
| 9.681798
| 7.746838
| 7.746838
| 6.236382
| 4.219298
| 4.219298
| 3.036077
| 3.036077
| 1.890604
| 1.890604
| 1.241364
| 1.241364
| -1.27
| 896.502519
| 9.815251
| 4.681876
| 2.921705
| 78.362422
| 9.636773
| 0
| 6.606882
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 6.42335
| 11.996454
| 13.468494
| 18.662617
| 0
| 9.5314
| 5.969305
| 0
| 4.89991
| 0
| 6.420822
| 26.744067
| 11.649125
| 0
| 12.343784
| 0
| 0
| 0
| 0
| 37.613282
| 9.5314
| 12.343784
| 6.420822
| 11.649125
| 0
| 0
| 0
| 29.54
| 0
| 4.794537
| 0
| 12.576187
| 12.117861
| 12.965578
| 0
| 0
| 13.123692
| 10.820344
| 11.160213
| 4.808981
| 0
| 13.365676
| 0
| 0.712037
| 1.977522
| 0
| 7.791862
| 1.703583
| 1.973672
| 0.5
| 13
| 0
| 3
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 0
| 3
| 2
| 0
| 0
| 0
| 1
| 0.4247
| 49.989
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CN1CCC=C(C1)C(=O)OCC#C
|
2,228
| 10.995231
| 10.995231
| 0.197639
| -0.197639
| 0.513916
| 155.197
| 142.093
| 155.094629
| 62
| 0
| 0.334224
| -0.465624
| 0.465624
| 0.334224
| 1.727273
| 2.454545
| 3
| 16.52355
| 10.125123
| 2.14363
| -2.205366
| 2.077258
| -2.284343
| 5.8843
| -0.136026
| 2.030812
| 2.573324
| 186.53108
| 8.267585
| 6.962381
| 6.962381
| 5.236382
| 3.696643
| 3.696643
| 2.747402
| 2.747402
| 1.789403
| 1.789403
| 1.172547
| 1.172547
| -0.83
| 328.991514
| 8.268328
| 3.528921
| 2.048502
| 66.633313
| 9.636773
| 0
| 0
| 0
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 6.07602
| 13.468494
| 18.662617
| 7.109798
| 9.5314
| 5.969305
| 0
| 4.89991
| 0
| 6.420822
| 27.246982
| 11.649125
| 0
| 0
| 0
| 0
| 0
| 0
| 38.116197
| 9.5314
| 0
| 6.420822
| 11.649125
| 0
| 0
| 0
| 29.54
| 0
| 4.794537
| 0
| 5.969305
| 6.544756
| 18.538683
| 7.109798
| 0
| 13.123692
| 9.636773
| 0
| 4.60412
| 0
| 13.098657
| 0
| 0.778935
| -0.197639
| 0
| 2.895602
| 1.743222
| 3.410436
| 0.625
| 11
| 0
| 3
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 0
| 3
| 1
| 0
| 0
| 0
| 1
| 0.4213
| 42.213
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1CCC=C(C1)C(=O)OC
|
2,229
| 13.800761
| 13.800761
| 0.0025
| -1.583378
| 0.015776
| 943.126
| 868.534
| 942.583531
| 376
| 0
| 0.325712
| -0.481229
| 0.481229
| 0.325712
| 0.439394
| 0.772727
| 1.136364
| 16.371867
| 10.042003
| 2.324299
| -2.265415
| 2.091987
| -2.589372
| 5.966262
| -0.143228
| 3.237255
| 6.388071
| 1,653.534595
| 50.191295
| 37.674687
| 37.674687
| 31.121314
| 21.714761
| 21.714761
| 15.32865
| 15.32865
| 9.634248
| 9.634248
| 6.015572
| 6.015572
| -6.55
| 21,594,184,888,627.496
| 59.45
| 33.888012
| 27.59534
| 383.16691
| 93.716794
| 36.251045
| 17.878664
| 35.443078
| 0
| 11.938611
| 48.538974
| 4.794537
| 0
| 0
| 0
| 103.483931
| 26.055091
| 6.041841
| 48.569352
| 65.260353
| 0
| 31.900732
| 66.580221
| 139.108126
| 32.723782
| 0
| 0
| 0
| 83.503739
| 0
| 0
| 0
| 150.490075
| 38.356297
| 0
| 96.81524
| 14.977214
| 0
| 0
| 0
| 520.46
| 102.516218
| 43.462825
| 0
| 89.003441
| 38.648865
| 0
| 6.923737
| 0
| 0
| 46.877946
| 56.709535
| 0
| 0
| 115.899205
| 33.789417
| 49.782471
| -8.146156
| -9.054153
| 1.673368
| 2.222514
| 0
| 0.710526
| 66
| 26
| 28
| 0
| 0
| 0
| 0
| 0
| 0
| 14
| 17
| 28
| 36
| 0
| 0
| 0
| 0
| -6.3894
| 245.2824
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 8
| 6
| 0
| 0
| 3
| 3
| 6
| 9
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
|
CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)N
|
2,230
| 13.523469
| 13.523469
| 0.074976
| -4.09672
| 0.183565
| 508.645
| 472.357
| 508.246789
| 194
| 0
| 0.325925
| -0.479712
| 0.479712
| 0.325925
| 1.285714
| 2.028571
| 2.714286
| 32.233273
| 9.913716
| 2.388144
| -2.377015
| 2.314867
| -2.560437
| 7.89328
| -0.153398
| 2.792281
| 1.880028
| 1,072.160227
| 25.750348
| 20.235889
| 21.052385
| 16.490908
| 11.959994
| 13.443158
| 9.618374
| 11.300777
| 6.571301
| 8.085357
| 4.721896
| 6.17181
| -2.86
| 34,746,070.454185
| 26.739671
| 11.252174
| 6.632672
| 205.936473
| 26.790561
| 16.979165
| 5.959555
| 15.930471
| 0
| 5.969305
| 9.786942
| 13.212334
| 4.722095
| 0
| 25.980209
| 55.569739
| 19.634269
| 5.687386
| 23.113399
| 33.546717
| 0
| 9.622005
| 28.295552
| 62.930748
| 24.951058
| 23.762553
| 0
| 0
| 21.506218
| 5.687386
| 0
| 0
| 67.978225
| 26.033187
| 11.835812
| 45.094212
| 28.086989
| 0
| 0
| 0
| 180.21
| 33.983458
| 23.113399
| 0
| 36.283279
| 37.412514
| 11.984273
| 10.966277
| 6.066367
| 12.990104
| 21.955025
| 11.467335
| 29.535934
| 0
| 30.673487
| 12.917124
| 12.186108
| -1.221078
| 2.940602
| 2.173753
| 5.140789
| -4.09672
| 0.608696
| 35
| 7
| 11
| 0
| 2
| 2
| 1
| 0
| 1
| 6
| 5
| 12
| 9
| 0
| 1
| 1
| 3
| 0.7029
| 133.3548
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 1
| 2
| 2
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CC1CCN(C(C1)C(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)C2=CC=CC3=C2NCC(C3)C
|
2,231
| 10.449568
| 10.449568
| 0.169117
| -0.577964
| 0.164458
| 174.228
| 158.1
| 174.134937
| 70
| 0
| 0.338266
| -0.368326
| 0.368326
| 0.338266
| 1.333333
| 1.916667
| 2.333333
| 16.14757
| 10.146561
| 2.068928
| -2.034278
| 1.889789
| -2.776899
| 5.789221
| -0.459332
| 1.966328
| 3.439909
| 174.777258
| 9.560478
| 6.91632
| 6.91632
| 5.536581
| 3.70396
| 3.70396
| 2.533209
| 2.533209
| 1.38648
| 1.38648
| 0.69696
| 0.69696
| -1.3
| 312.646102
| 10.7
| 5.363379
| 5.48223
| 70.980369
| 11.467335
| 0
| 0
| 5.90718
| 0
| 5.959555
| 21.254277
| 0
| 0
| 0
| 0
| 12.841643
| 0
| 12.586597
| 9.786942
| 11.866734
| 0
| 0
| 22.93467
| 18.883484
| 6.544756
| 0
| 0
| 0
| 27.927075
| 0
| 0
| 0
| 24.453332
| 4.794537
| 0
| 12.841643
| 0
| 0
| 0
| 0
| 135.12
| 11.949021
| 4.794537
| 0
| 5.959555
| 19.3864
| 0
| 0
| 0
| 0
| 4.992405
| 22.93467
| 0
| 0
| 13.153878
| 0
| 20.559876
| -0.317272
| -0.577964
| 1.247639
| 0.600509
| 0
| 0.666667
| 12
| 9
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 5
| 6
| 5
| 0
| 0
| 0
| 0
| -4.0668
| 45.6153
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 0
|
C(CC(C(=O)N)N)C[NH+]=C(N)N
|
2,232
| 10.439364
| 10.439364
| 0.044117
| -0.597964
| 0.214102
| 173.22
| 158.1
| 173.12766
| 70
| 0
| 0.233837
| -0.370153
| 0.370153
| 0.233837
| 1.333333
| 1.916667
| 2.333333
| 16.14757
| 10.146561
| 2.065605
| -2.039235
| 1.929728
| -2.359095
| 5.790018
| -0.118888
| 1.966328
| 3.439909
| 174.777258
| 9.560478
| 6.863534
| 6.863534
| 5.536581
| 3.640241
| 3.640241
| 2.457677
| 2.457677
| 1.333071
| 1.333071
| 0.661616
| 0.661616
| -1.3
| 312.646102
| 10.7
| 5.363379
| 5.48223
| 70.980369
| 22.93467
| 0
| 5.959555
| 5.90718
| 0
| 0
| 9.786942
| 0
| 0
| 0
| 0
| 12.841643
| 6.544756
| 6.041841
| 4.794537
| 11.866734
| 0
| 0
| 27.927075
| 18.883484
| 6.544756
| 0
| 0
| 0
| 22.93467
| 0
| 0
| 0
| 24.453332
| 4.794537
| 0
| 12.841643
| 4.992405
| 0
| 0
| 0
| 133.51
| 11.949021
| 4.794537
| 0
| 5.959555
| 19.3864
| 0
| 0
| 0
| 0
| 4.992405
| 22.93467
| 0
| 0
| 14.159777
| 0
| 20.424672
| -0.456161
| -0.597964
| 1.160833
| 0.475509
| 0
| 0.666667
| 12
| 8
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 4
| 6
| 5
| 0
| 0
| 0
| 0
| -2.1474
| 47.0806
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 0
|
C(CC(C(=O)N)N)CN=C(N)N
|
2,233
| 10.075184
| 10.075184
| 0.168175
| -0.966908
| 0.52961
| 265.273
| 250.153
| 265.117489
| 102
| 0
| 0.165265
| -0.395983
| 0.395983
| 0.165265
| 1.263158
| 2.052632
| 2.736842
| 16.3344
| 10.081475
| 2.421229
| -2.176115
| 2.361789
| -2.29912
| 5.807184
| -0.0037
| 2.943194
| 2.035435
| 601.028224
| 13.56855
| 10.086161
| 10.086161
| 9.130229
| 6.031467
| 6.031467
| 4.809851
| 4.809851
| 3.750237
| 3.750237
| 2.668873
| 2.668873
| -1.77
| 35,227.092268
| 12.273368
| 4.406164
| 1.758563
| 108.097557
| 25.620349
| 17.947987
| 11.46504
| 0
| 0
| 0
| 0
| 14.951936
| 0
| 0
| 0
| 6.420822
| 12.524788
| 18.473127
| 15.319582
| 16.981741
| 0
| 19.519035
| 5.917906
| 24.670595
| 12.340549
| 12.65464
| 0
| 0
| 5.733667
| 5.817863
| 0
| 0
| 53.653432
| 0
| 5.917906
| 12.462662
| 12.65464
| 0
| 11.163878
| 0
| 130.31
| 12.207933
| 15.319582
| 0
| 24.384492
| 17.5847
| 0
| 12.65464
| 4.5671
| 0
| 14.951936
| 5.733667
| 1.6775
| 0
| 12.093193
| 29.112643
| 6.689974
| -0.076734
| -0.382917
| 1.387848
| -0.168175
| 0
| 0.545455
| 19
| 5
| 8
| 1
| 0
| 1
| 0
| 2
| 2
| 8
| 4
| 8
| 2
| 1
| 0
| 1
| 3
| -1.3164
| 65.9788
| 0
| 3
| 3
| 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
| 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
|
C1C(C(C(C1N2C=NC3=C(N=CN=C32)N)O)O)CO
|
2,234
| 11.705121
| 11.705121
| 0.002318
| -1.283661
| 0.441956
| 341.275
| 330.187
| 341.053552
| 126
| 0
| 0.336224
| -0.496109
| 0.496109
| 0.336224
| 1.24
| 2.04
| 2.72
| 16.69732
| 9.946215
| 2.296695
| -2.122228
| 2.482799
| -2.016344
| 6.21429
| -0.382504
| 3.069471
| 2.335358
| 1,073.953235
| 17.714814
| 12.937775
| 12.937775
| 12.024076
| 7.263175
| 7.263175
| 5.421263
| 5.421263
| 4.182988
| 4.182988
| 3.176074
| 3.176074
| -3.55
| 739,058.001302
| 15.005698
| 5.232869
| 2.037591
| 139.833095
| 19.317116
| 5.749512
| 11.499024
| 6.792942
| 5.687386
| 5.969305
| 10.114318
| 4.794537
| 0
| 0
| 12.132734
| 17.518958
| 16.838815
| 22.982784
| 29.034964
| 33.201588
| 0
| 0
| 0
| 0
| 13.90274
| 46.009605
| 0
| 17.248535
| 14.210589
| 5.687386
| 17.248535
| 0
| 29.901884
| 0
| 10.114318
| 10.357989
| 30.331835
| 0
| 21.544897
| 0
| 108.13
| 10.892616
| 20.015383
| 0
| 29.179516
| 27.657696
| 0
| 19.242532
| 18.199101
| 0
| 0
| 14.210589
| 16.098012
| 0
| 22.729815
| 22.591965
| -0.543176
| -0.30462
| 7.715531
| 0
| -0.081687
| 1.460826
| 0.117647
| 25
| 1
| 8
| 0
| 1
| 1
| 3
| 0
| 3
| 6
| 1
| 8
| 3
| 0
| 0
| 0
| 4
| 3.3367
| 87.7427
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 5
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O
|
2,235
| 4.143311
| 4.143311
| 0.486227
| 0.486227
| 0.541846
| 204.357
| 180.165
| 204.187801
| 84
| 0
| -0.008498
| -0.099849
| 0.099849
| 0.008498
| 1.533333
| 2.266667
| 2.933333
| 14.453461
| 9.57842
| 2.406623
| -2.468786
| 2.52315
| -2.357432
| 5.231532
| 0.152311
| 2.186869
| 2.25981
| 297.160171
| 11.052042
| 10.474691
| 10.474691
| 7.037529
| 6.387029
| 6.387029
| 5.923208
| 5.923208
| 4.920612
| 4.920612
| 3.441936
| 3.441936
| -0.52
| 2,493.031075
| 10.980103
| 3.808227
| 1.792686
| 94.457572
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 37.648639
| 56.278648
| 0
| 0
| 0
| 0
| 0
| 0
| 17.250803
| 52.87532
| 0
| 23.801165
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.250803
| 52.87532
| 23.801165
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5.41499
| 11.835812
| 37.677213
| 5.573105
| 0
| 33.426167
| 0
| 0
| 0
| 0
| 0
| 3.61405
| 1.59625
| 0
| 9.27941
| 11.26029
| 0
| 0.733333
| 15
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 1
| 2
| 4.7252
| 66.743
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1CCCC2=CCC(CC12C)C(=C)C
|
2,236
| 12.784309
| 12.784309
| 0.003412
| -0.560494
| 0.328345
| 321.292
| 310.204
| 321.074956
| 118
| 0
| 0.283888
| -0.455179
| 0.455179
| 0.283888
| 1.208333
| 2.041667
| 2.791667
| 16.628467
| 10.061443
| 2.210585
| -2.079311
| 2.289579
| -2.075865
| 5.958402
| -0.38266
| 3.083851
| 2.101085
| 1,129.956299
| 16.681434
| 12.377893
| 12.377893
| 11.647867
| 7.225072
| 7.225072
| 5.367409
| 5.367409
| 3.896815
| 3.896815
| 2.792899
| 2.792899
| -3.48
| 548,062.085695
| 14.133911
| 5.306594
| 2.141694
| 134.474863
| 8.984251
| 10.969244
| 5.58302
| 5.42879
| 5.687386
| 0
| 14.908855
| 4.983979
| 0
| 0
| 12.132734
| 18.199101
| 24.023506
| 23.181612
| 9.340462
| 27.625875
| 0
| 9.551078
| 0
| 6.544756
| 0
| 81.020307
| 0
| 0
| 5.42879
| 5.687386
| 0
| 0
| 14.474389
| 6.544756
| 10.114318
| 5.563451
| 64.330898
| 0
| 21.938489
| 0
| 91.17
| 10.352101
| 14.908855
| 0
| 16.656631
| 23.077452
| 0
| 6.066367
| 53.619942
| 0
| 4.983979
| 4.417151
| 7.660949
| 0
| 27.539185
| 11.66463
| 0.671618
| 0
| 9.692066
| 5.039633
| 0.398586
| 0
| 0.058824
| 24
| 0
| 7
| 0
| 0
| 0
| 2
| 2
| 4
| 6
| 0
| 7
| 3
| 0
| 0
| 0
| 4
| 3.0992
| 87.9734
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3O2)CN4C=CN=C4)[N+](=O)[O-]
|
2,237
| 11.137281
| 11.137281
| 0.002675
| -0.421503
| 0.651469
| 371.553
| 350.385
| 371.07959
| 126
| 0
| 0.258288
| -0.390927
| 0.390927
| 0.258288
| 1.478261
| 2.217391
| 2.826087
| 32.194614
| 10.103969
| 2.140876
| -2.220607
| 2.320277
| -2.410226
| 8.005622
| 0.100385
| 3.100857
| 1.879223
| 660.971378
| 17.035169
| 13.328385
| 15.777875
| 10.743002
| 7.158494
| 9.840242
| 6.12253
| 9.331535
| 2.851623
| 6.139877
| 1.695124
| 4.368054
| -0.93
| 133,271.72631
| 18.409255
| 7.760521
| 5.889435
| 147.877028
| 16.156983
| 0
| 4.339656
| 0
| 5.90718
| 0
| 4.794537
| 4.983979
| 0
| 22.673572
| 11.761885
| 32.903946
| 23.216598
| 21.552189
| 9.901065
| 40.342636
| 0
| 10.300767
| 5.733667
| 36.753759
| 12.29761
| 22.389944
| 0
| 10.571075
| 11.050456
| 0
| 0
| 34.435457
| 39.938187
| 0
| 0
| 30.442896
| 21.852453
| 0
| 10.571075
| 0
| 88.24
| 12.011146
| 9.901065
| 0
| 5.538925
| 17.174757
| 14.910731
| 34.435457
| 6.066367
| 11.44643
| 31.071979
| 5.733667
| 0.906327
| 4.420232
| 17.140406
| 15.243186
| 6.108246
| 0.174129
| 3.576167
| -0.421503
| 6.769475
| 0
| 0.466667
| 23
| 4
| 5
| 0
| 0
| 0
| 0
| 2
| 2
| 7
| 3
| 8
| 7
| 0
| 0
| 0
| 2
| 2.8116
| 98.4314
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
|
CC(C)(C)NCC(CSC1=NC(=CS1)C2=CC=C(S2)C(=O)N)O
|
2,238
| 12.121545
| 12.121545
| 0.122778
| -0.793269
| 0.504203
| 282.336
| 260.16
| 282.146724
| 112
| 0
| 0.310972
| -0.432028
| 0.432028
| 0.310972
| 1.1
| 1.9
| 2.7
| 17.255553
| 9.581414
| 2.694951
| -2.573262
| 2.591422
| -2.692038
| 5.736473
| -0.558847
| 2.628281
| 1.837118
| 451.544827
| 14.120956
| 12.25642
| 12.25642
| 9.46178
| 7.713058
| 7.713058
| 7.135666
| 7.135666
| 5.973959
| 5.973959
| 4.762195
| 4.762195
| -0.65
| 48,486.527843
| 13.043617
| 3.959623
| 1.460653
| 118.370114
| 9.473726
| 0
| 5.601051
| 12.077138
| 0
| 5.969305
| 4.794537
| 9.775142
| 0
| 0
| 13.847474
| 32.104108
| 18.256634
| 5.917906
| 24.043405
| 5.969305
| 0
| 0
| 23.671624
| 64.132687
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 23.647494
| 24.043405
| 23.671624
| 46.454498
| 0
| 0
| 0
| 0
| 53.99
| 17.678189
| 4.794537
| 0
| 17.805117
| 11.835812
| 25.683286
| 0
| 0
| 13.847474
| 6.923737
| 19.248868
| 11.596644
| 0
| 23.67632
| 0
| -0.610116
| -0.137055
| 0
| 3.244111
| 6.063429
| 0
| 0.933333
| 20
| 0
| 5
| 1
| 4
| 5
| 0
| 0
| 0
| 5
| 0
| 5
| 0
| 1
| 4
| 5
| 5
| 2.3949
| 68.047
| 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
| 2
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1CCC2C(C(=O)OC3C24C1CCC(O3)(OO4)C)C
|
2,239
| 14.277309
| 14.277309
| 0.000914
| -2.499899
| 0.195726
| 792.02
| 722.468
| 791.481977
| 318
| 0
| 0.328979
| -0.455931
| 0.455931
| 0.328979
| 0.910714
| 1.571429
| 2.214286
| 16.662577
| 9.813591
| 2.563546
| -2.466091
| 2.390874
| -2.641902
| 6.387412
| -0.302246
| 3.175899
| 1.763743
| 1,430.8545
| 41.482034
| 35.108624
| 35.108624
| 26.483058
| 20.776667
| 20.776667
| 17.155681
| 17.155681
| 12.892946
| 12.892946
| 9.391249
| 9.391249
| -2.52
| 745,099,096,834.1488
| 46.173168
| 20.444364
| 10.747561
| 333.020639
| 43.903807
| 24.033019
| 0
| 5.787111
| 11.690425
| 5.969305
| 14.383612
| 4.794537
| 0
| 0
| 45.420094
| 95.464607
| 52.048689
| 30.519832
| 58.182046
| 23.442975
| 0
| 4.89991
| 29.58953
| 166.728178
| 27.874149
| 23.298249
| 0
| 0
| 0
| 0
| 0
| 0
| 126.093333
| 42.862464
| 29.58953
| 112.171461
| 23.298249
| 0
| 0
| 0
| 178.36
| 83.866198
| 34.497731
| 0
| 49.530245
| 56.939678
| 5.573105
| 19.119505
| 20.957272
| 32.923252
| 6.923737
| 23.684315
| 29.730638
| 0
| 57.648018
| 34.070737
| 1.659847
| -7.495187
| -1.131058
| 3.719908
| 11.25335
| 4.627081
| 0.813953
| 56
| 3
| 13
| 1
| 3
| 4
| 0
| 0
| 0
| 12
| 3
| 13
| 6
| 1
| 2
| 3
| 4
| 4.4729
| 208.0694
| 0
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 1
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 1
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC1C=C(CC(CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC1=O)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC)C)C
|
2,240
| 11.792295
| 11.792295
| 0.235163
| -1.217195
| 0.593465
| 294.307
| 276.163
| 294.121572
| 114
| 0
| 0.328207
| -0.481176
| 0.481176
| 0.328207
| 1.285714
| 1.904762
| 2.428571
| 16.525189
| 10.052689
| 2.25229
| -2.182995
| 2.048256
| -2.498033
| 5.894139
| -0.145023
| 2.455441
| 2.723592
| 503.345648
| 15.828063
| 11.613222
| 11.613222
| 9.934759
| 6.331997
| 6.331997
| 4.478412
| 4.478412
| 2.816147
| 2.816147
| 1.744929
| 1.744929
| -2.41
| 35,829.789781
| 16.643792
| 8.006479
| 5.616357
| 121.633038
| 20.893846
| 6.041841
| 0
| 5.90718
| 0
| 11.938611
| 9.589074
| 4.794537
| 0
| 0
| 30.331835
| 5.563451
| 6.420822
| 19.57246
| 24.227002
| 17.84579
| 0
| 5.316789
| 5.733667
| 24.925325
| 7.109798
| 35.895287
| 0
| 0
| 11.050456
| 0
| 0
| 0
| 42.145797
| 25.541296
| 0
| 11.984273
| 30.331835
| 0
| 0
| 0
| 118.72
| 36.350294
| 14.383612
| 0
| 6.420822
| 0
| 5.563451
| 7.109798
| 12.132734
| 18.199101
| 10.053652
| 10.840195
| 4.635494
| 0
| 34.024247
| 11.025345
| 6.289783
| -2.505753
| 6.925955
| -0.273703
| 0
| 1.211965
| 0.357143
| 21
| 4
| 7
| 0
| 0
| 0
| 1
| 0
| 1
| 5
| 3
| 7
| 7
| 0
| 0
| 0
| 1
| -0.3111
| 74.3209
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N
|
2,241
| 11.923493
| 11.923493
| 0.084083
| -5.021665
| 0.22138
| 462.312
| 443.16
| 462.090027
| 170
| 0
| 0.529258
| -0.481175
| 0.529258
| 0.481175
| 1.290323
| 2
| 2.677419
| 31.204695
| 10.128388
| 2.454343
| -2.178918
| 2.445679
| -2.348667
| 7.475527
| -0.144195
| 3.22128
| 1.648199
| 1,032.180071
| 22.921921
| 15.584778
| 16.479205
| 14.497708
| 8.626334
| 10.12178
| 6.508246
| 7.88613
| 4.303
| 5.189026
| 2.799794
| 3.550598
| -2.72
| 6,128,929.314371
| 22.953895
| 8.796469
| 4.961147
| 172.539798
| 36.047527
| 36.197761
| 17.692941
| 0
| 0
| 19.761308
| 18.778796
| 24.311521
| 0
| 0
| 0
| 0
| 0
| 19.355024
| 48.151474
| 36.743048
| 0
| 19.519035
| 5.733667
| 37.002463
| 12.340549
| 12.65464
| 0
| 0
| 11.467335
| 5.817863
| 0
| 7.822697
| 82.631262
| 27.93848
| 0
| 12.648723
| 12.65464
| 0
| 11.163878
| 0
| 255.46
| 63.370652
| 29.260589
| 0
| 16.981741
| 0
| 0
| 17.22174
| 0
| 0
| 23.99943
| 21.310725
| 27.543306
| 0
| 43.560742
| 29.102619
| 11.383805
| -2.80398
| -1.689772
| -3.999367
| -0.770133
| -5.021665
| 0.5
| 31
| 8
| 16
| 0
| 1
| 1
| 0
| 2
| 2
| 14
| 6
| 17
| 8
| 0
| 1
| 1
| 3
| -2.5101
| 97.7565
| 1
| 2
| 2
| 1
| 0
| 4
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 4
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OC(=O)C(CC(=O)O)N)O)O)N
|
2,242
| 10.611948
| 10.611948
| 0.016019
| -1.114028
| 0.550122
| 180.159
| 172.095
| 180.042259
| 68
| 0
| 0.339004
| -0.47754
| 0.47754
| 0.339004
| 1.307692
| 1.923077
| 2.461538
| 16.536111
| 10.182282
| 2.104307
| -2.031132
| 2.169835
| -2.063
| 5.913066
| -0.131414
| 2.032537
| 3.043527
| 343.222868
| 9.844935
| 6.98136
| 6.98136
| 6.109061
| 3.617454
| 3.617454
| 2.394956
| 2.394956
| 1.371155
| 1.371155
| 0.887171
| 0.887171
| -1.84
| 729.680753
| 9.249606
| 3.709251
| 2.297415
| 74.757053
| 9.84339
| 11.312963
| 0
| 0
| 0
| 11.938611
| 4.794537
| 4.794537
| 0
| 0
| 12.132734
| 12.132734
| 6.923737
| 0
| 19.432465
| 11.938611
| 0
| 0
| 0
| 6.923737
| 0
| 29.82892
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 0
| 17.045138
| 4.794537
| 0
| 17.281726
| 24.265468
| 0
| 0
| 0
| 63.6
| 11.938611
| 9.589074
| 0
| 11.312963
| 0
| 0
| 19.056471
| 12.132734
| 0
| 4.736863
| 5.106527
| 4.686898
| 0
| 21.184768
| 8.687243
| -0.016019
| -1.57588
| 5.978793
| 0
| 1.220864
| 0
| 0.111111
| 13
| 1
| 4
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 1
| 4
| 2
| 0
| 0
| 0
| 1
| 1.3101
| 44.7103
| 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
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(=O)OC1=CC=CC=C1C(=O)O
|
2,243
| 13.174388
| 13.174388
| 0.055866
| -1.277434
| 0.237516
| 493.542
| 466.326
| 493.163119
| 184
| 0
| 0.327399
| -0.507967
| 0.507967
| 0.327399
| 1.176471
| 1.794118
| 2.352941
| 32.166907
| 9.953023
| 2.638779
| -2.435455
| 2.503609
| -2.708019
| 8.013158
| -0.160817
| 3.034033
| 1.778822
| 1,015.26956
| 25.369515
| 18.77174
| 19.588237
| 15.867117
| 10.456902
| 11.336555
| 8.601332
| 10.372217
| 5.768816
| 7.340346
| 3.992826
| 5.618222
| -3.32
| 18,056,074.156619
| 25.305741
| 9.504931
| 4.797231
| 199.162371
| 36.796998
| 29.248907
| 0
| 23.628719
| 0
| 5.969305
| 19.178149
| 4.794537
| 0
| 11.761885
| 12.132734
| 31.54366
| 11.794694
| 12.462662
| 34.185741
| 41.359909
| 0
| 20.850276
| 5.733667
| 54.556555
| 7.047672
| 29.82892
| 0
| 5.749512
| 21.684033
| 0
| 5.749512
| 11.761885
| 80.005078
| 23.972686
| 0
| 31.873588
| 24.265468
| 0
| 0
| 0
| 191.16
| 63.886283
| 34.185741
| 0
| 12.170333
| 5.563451
| 0
| 47.974935
| 13.847474
| 0
| 15.950366
| 5.733667
| -0.761078
| 1.270169
| 62.947136
| 25.994399
| 6.091818
| -3.655166
| 0.996664
| -0.298914
| 3.433026
| 1.398613
| 0.47619
| 34
| 7
| 12
| 0
| 2
| 2
| 1
| 0
| 1
| 8
| 6
| 13
| 8
| 0
| 2
| 2
| 3
| -1.3554
| 121.3081
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 5
| 4
| 0
| 0
| 0
| 1
| 3
| 1
| 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
| 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(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)NC(=O)C(CC(=O)NC)N)C(=O)O)C
|
2,244
| 12.233436
| 12.233436
| 0.17483
| -0.906518
| 0.247033
| 596.852
| 544.436
| 596.38656
| 236
| 0
| 0.186793
| -0.384916
| 0.384916
| 0.186793
| 0.568182
| 0.863636
| 1.204545
| 16.283817
| 9.70703
| 2.371794
| -2.343068
| 2.403794
| -2.352516
| 6.007317
| -0.12569
| 2.917953
| 1.949572
| 1,341.69819
| 33.241912
| 28.362742
| 28.362742
| 20.456939
| 15.412351
| 15.412351
| 13.425997
| 13.425997
| 8.309676
| 8.309676
| 5.623498
| 5.623498
| -3.6
| 1,153,310,284.741976
| 36.590903
| 15.925196
| 10.536054
| 265.28621
| 10.213055
| 12.207933
| 11.56649
| 0
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 135.051648
| 87.506466
| 0
| 0
| 19.802129
| 11.56649
| 0
| 0
| 10.829981
| 94.286948
| 0
| 129.649118
| 0
| 0
| 0
| 0
| 0
| 0
| 33.987477
| 9.589074
| 10.829981
| 82.079015
| 129.649118
| 0
| 0
| 0
| 74.6
| 12.207933
| 19.802129
| 0
| 22.396471
| 23.987852
| 33.438627
| 0
| 13.847474
| 74.607675
| 65.846504
| 0
| 0
| 0
| 24.466873
| 20.045586
| 7.160494
| -0.34966
| 0
| 27.495315
| 20.014725
| 0
| 0.4
| 44
| 2
| 4
| 2
| 0
| 2
| 0
| 0
| 0
| 4
| 2
| 4
| 10
| 0
| 0
| 0
| 2
| 8.9054
| 184.9516
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 20
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C
|
2,245
| 13.380037
| 13.380037
| 0.211724
| -0.211724
| 0.386477
| 458.581
| 427.333
| 458.24819
| 176
| 0
| 0.203922
| -0.496768
| 0.496768
| 0.203922
| 0.941176
| 1.647059
| 2.382353
| 19.142146
| 10.040779
| 2.211235
| -2.323062
| 2.239363
| -2.399599
| 5.784037
| 0.220834
| 3.217003
| 1.210066
| 1,211.633663
| 23.329852
| 19.583155
| 19.583155
| 16.674168
| 11.993056
| 11.993056
| 8.995063
| 8.995063
| 6.705057
| 6.705057
| 4.681031
| 4.681031
| -3.38
| 96,907,037.245485
| 22.414093
| 10.263474
| 5.228572
| 199.73346
| 19.520661
| 11.566733
| 0
| 5.948339
| 0
| 0
| 0
| 9.374394
| 0
| 0
| 36.398202
| 66.78757
| 25.67611
| 24.687955
| 9.127278
| 16.981741
| 0
| 14.450988
| 0
| 31.849062
| 32.060855
| 89.740529
| 0
| 5.749512
| 10.053652
| 10.338754
| 5.749512
| 0
| 47.236895
| 12.965578
| 5.817221
| 23.968546
| 72.796405
| 0
| 11.033401
| 0
| 42.32
| 0
| 4.390415
| 0
| 5.817221
| 12.586597
| 67.191438
| 17.696186
| 7.109798
| 42.464569
| 32.982899
| 9.720841
| 20.837513
| 0
| 7.42909
| 3.714759
| 4.464634
| 1.582995
| 23.670105
| 3.222507
| 3.878953
| 1.699443
| 0.321429
| 34
| 1
| 5
| 0
| 1
| 1
| 3
| 1
| 4
| 5
| 1
| 6
| 8
| 0
| 1
| 1
| 5
| 5.3513
| 135.0177
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 3
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
|
COC1=CC=C(C=C1)CCN2CCC(CC2)NC3=NC4=CC=CC=C4N3CC5=CC=C(C=C5)F
|
2,246
| 12.094933
| 12.094933
| 0.214748
| -1.254327
| 0.257185
| 405.496
| 370.216
| 405.258734
| 164
| 0
| 0.235982
| -0.388599
| 0.388599
| 0.235982
| 1.25
| 1.892857
| 2.428571
| 16.695954
| 9.804224
| 2.526626
| -2.496839
| 2.305516
| -2.721469
| 5.778228
| -0.267269
| 2.670816
| 2.23094
| 526.266433
| 21.170844
| 16.678858
| 16.678858
| 13.132335
| 9.558616
| 9.558616
| 7.702158
| 7.702158
| 5.741534
| 5.741534
| 3.950268
| 3.950268
| -0.89
| 1,059,256.240732
| 23.389534
| 9.74104
| 4.636183
| 164.776684
| 52.258223
| 18.311899
| 6.290027
| 5.90718
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 0
| 19.76538
| 20.19931
| 36.878212
| 29.218181
| 5.90718
| 0
| 4.89991
| 22.93467
| 80.742602
| 20.702226
| 0
| 0
| 0
| 22.93467
| 0
| 0
| 0
| 102.699592
| 19.005126
| 0
| 19.76538
| 0
| 0
| 0
| 0
| 192.54
| 54.738594
| 15.007592
| 0
| 18.690564
| 12.841643
| 0
| 19.057379
| 0
| 6.923737
| 0
| 37.145259
| 17.131795
| 0
| 13.34167
| 21.606022
| 23.6255
| -0.421148
| -2.545772
| -4.161673
| 1.57602
| 2.847588
| 0.941176
| 28
| 10
| 11
| 1
| 1
| 2
| 0
| 0
| 0
| 10
| 6
| 11
| 6
| 1
| 1
| 2
| 2
| -3.5854
| 100.7912
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 4
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C1CCC(C(O1)OC2C(C(C(C(C2O)N(C)C(=O)CN)OC)O)N)N)N
|
2,247
| 10.746508
| 10.746508
| 0.223426
| -0.54843
| 0.637674
| 266.341
| 244.165
| 266.163043
| 106
| 0
| 0.221339
| -0.490849
| 0.490849
| 0.221339
| 1.368421
| 2
| 2.526316
| 16.489202
| 10.135429
| 2.058699
| -2.14659
| 2.12277
| -2.346749
| 5.760775
| -0.116897
| 2.345335
| 2.346203
| 390.18248
| 14.250712
| 11.426482
| 11.426482
| 8.969234
| 6.385697
| 6.385697
| 4.814817
| 4.814817
| 2.505818
| 2.505818
| 1.527799
| 1.527799
| -1.59
| 13,068.204542
| 15.467438
| 7.759436
| 6.785047
| 113.309994
| 20.893846
| 18.46036
| 0
| 5.90718
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 25.980209
| 17.696186
| 12.586597
| 6.420822
| 14.637928
| 5.90718
| 0
| 5.316789
| 5.733667
| 32.414103
| 13.151638
| 29.82892
| 0
| 5.749512
| 15.787319
| 0
| 5.749512
| 0
| 36.311153
| 11.215359
| 0
| 19.410926
| 24.265468
| 0
| 0
| 0
| 84.58
| 6.103966
| 9.901065
| 0
| 18.934883
| 18.336109
| 5.563451
| 0
| 24.265468
| 13.847474
| 5.316789
| 10.47053
| 5.453871
| 0
| 10.746508
| 12.815085
| 5.957377
| 0.306174
| 7.446398
| -0.325003
| 4.766257
| 0
| 0.5
| 19
| 4
| 5
| 0
| 0
| 0
| 1
| 0
| 1
| 4
| 3
| 5
| 8
| 0
| 0
| 0
| 1
| 0.4521
| 73.9809
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O
|
2,248
| 14.048315
| 14.048315
| 0.093894
| -1.180193
| 0.16276
| 558.65
| 523.37
| 558.253
| 214
| 0
| 0.305472
| -0.481159
| 0.481159
| 0.305472
| 0.853659
| 1.463415
| 2.04878
| 19.142149
| 9.941042
| 2.305308
| -2.198307
| 2.423243
| -2.223751
| 6.121342
| -0.139066
| 3.282639
| 1.891137
| 1,467.261472
| 29.517933
| 23.126697
| 23.126697
| 19.650775
| 13.673333
| 13.673333
| 10.413141
| 10.413141
| 6.929701
| 6.929701
| 5.20312
| 5.20312
| -4.27
| 1,186,797,891.381011
| 29.706387
| 13.391124
| 7.279067
| 238.457324
| 25.20347
| 5.817221
| 0
| 0
| 5.90718
| 5.969305
| 9.589074
| 4.390415
| 0
| 0
| 62.378411
| 66.284655
| 23.489522
| 29.886134
| 29.299072
| 17.563871
| 0
| 4.5671
| 0
| 57.780534
| 5.316789
| 102.003739
| 0
| 22.384282
| 5.316789
| 10.077801
| 0
| 0
| 43.9711
| 11.339294
| 5.817221
| 55.079762
| 84.929139
| 0
| 22.384282
| 0
| 111.79
| 24.59806
| 24.192544
| 0
| 37.028706
| 28.071669
| 11.257379
| 12.132734
| 12.132734
| 79.078245
| 5.316789
| 5.106527
| 15.998983
| 0
| 25.023454
| 32.782244
| 4.773502
| -1.934557
| 24.77805
| -2.507398
| 4.252388
| 0
| 0.272727
| 41
| 4
| 7
| 0
| 0
| 0
| 3
| 1
| 4
| 5
| 4
| 8
| 12
| 0
| 0
| 0
| 4
| 6.3136
| 157.2466
| 1
| 2
| 2
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4
|
2,249
| 11.611431
| 11.611431
| 0.023961
| -6.07539
| 0.253214
| 504.158
| 491.054
| 503.973916
| 174
| 0
| 0.280365
| -0.756006
| 0.756006
| 0.280365
| 1.096774
| 1.774194
| 2.419355
| 31.29809
| 10.128388
| 2.446769
| -2.325307
| 2.610538
| -2.336795
| 7.647224
| -0.249778
| 3.133568
| 1.689409
| 1,104.784407
| 23.18987
| 14.803178
| 17.486459
| 14.190889
| 7.867139
| 12.283771
| 5.951294
| 10.241853
| 3.798536
| 7.489287
| 2.605004
| 5.501413
| -1.36
| 3,947,352.346056
| 24.285736
| 8.532213
| 5.714341
| 171.218329
| 44.780979
| 30.15592
| 17.692941
| 0
| 23.468091
| 0
| 18.262245
| 23.573198
| 0
| 0
| 0
| 0
| 0
| 12.934202
| 61.363719
| 40.449832
| 0
| 19.519035
| 0
| 24.5398
| 12.340549
| 12.65464
| 0
| 0
| 20.413902
| 5.817863
| 0
| 23.468091
| 59.544283
| 31.577018
| 0
| 6.227901
| 12.65464
| 0
| 11.163878
| 0
| 287.62
| 54.614774
| 38.588434
| 0
| 16.981741
| 0
| 6.32732
| 10.89442
| 0
| 0
| 28.096945
| 15.363942
| 50.564846
| 0
| 53.127306
| 20.336038
| 5.937404
| 0.023961
| 0
| -3.944142
| -1.062085
| -17.733327
| 0.5
| 31
| 5
| 18
| 0
| 1
| 1
| 0
| 2
| 2
| 17
| 4
| 21
| 8
| 0
| 1
| 1
| 3
| -3.525
| 88.8193
| 0
| 2
| 2
| 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
| 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
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O)O)N
|
2,250
| 11.454352
| 11.454352
| 0.014653
| -1.277353
| 0.632793
| 228.248
| 212.12
| 228.111007
| 90
| 0
| 0.283098
| -0.543889
| 0.543889
| 0.283098
| 1.5625
| 2.125
| 2.5625
| 16.467883
| 9.885579
| 2.267991
| -2.162254
| 2.235295
| -2.691062
| 5.691849
| -0.436565
| 2.465791
| 3.08682
| 438.406886
| 12.508072
| 9.624557
| 9.624557
| 7.231069
| 4.979346
| 4.979346
| 4.811009
| 4.811009
| 2.25901
| 2.25901
| 1.444581
| 1.444581
| -1.56
| 2,586.61459
| 12.509252
| 4.130421
| 2.51558
| 92.4085
| 20.157827
| 11.802088
| 0
| 0
| 5.559267
| 0
| 4.794537
| 0
| 5.156663
| 0
| 20.771212
| 0
| 11.835812
| 11.532757
| 20.157827
| 5.969305
| 0
| 5.156663
| 0
| 38.648865
| 0
| 21.677503
| 0
| 0
| 16.399462
| 0
| 0
| 0
| 17.167809
| 16.630349
| 0
| 32.094911
| 9.317632
| 0
| 0
| 0
| 113.77
| 17.570413
| 14.695602
| 0
| 11.835812
| 11.323699
| 0
| 0
| 0
| 20.771212
| 10.890331
| 4.523095
| 5.061865
| 0
| 22.035682
| 12.797726
| 2.986577
| -0.812167
| -0.958519
| 0.014653
| 5.624184
| 0
| 0.6
| 16
| 4
| 6
| 0
| 0
| 0
| 0
| 1
| 1
| 4
| 2
| 6
| 3
| 0
| 0
| 0
| 1
| -1.8317
| 53.4158
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 1
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)(C)C1=C(C(=O)NO1)CC(C(=O)[O-])[NH3+]
|
2,251
| 11.446982
| 11.446982
| 0.033958
| -1.138464
| 0.685166
| 228.248
| 212.12
| 228.111007
| 90
| 0
| 0.320322
| -0.480078
| 0.480078
| 0.320322
| 1.5625
| 2.125
| 2.5625
| 16.467883
| 9.885579
| 2.271915
| -2.158007
| 2.237012
| -2.342638
| 5.730914
| -0.138008
| 2.465791
| 3.08682
| 438.406886
| 12.508072
| 9.533766
| 9.533766
| 7.231069
| 4.923914
| 4.923914
| 4.739781
| 4.739781
| 2.216388
| 2.216388
| 1.422071
| 1.422071
| -1.56
| 2,586.61459
| 12.509252
| 4.130421
| 2.51558
| 92.4085
| 15.36329
| 11.802088
| 0
| 0
| 5.559267
| 5.969305
| 9.589074
| 0
| 5.156663
| 0
| 20.771212
| 0
| 11.835812
| 5.563451
| 14.42416
| 5.969305
| 0
| 5.156663
| 5.733667
| 38.648865
| 0
| 21.677503
| 0
| 0
| 11.292934
| 0
| 0
| 0
| 22.274337
| 16.630349
| 0
| 32.094911
| 9.317632
| 0
| 0
| 0
| 109.32
| 17.570413
| 9.589074
| 0
| 11.835812
| 11.323699
| 0
| 0
| 0
| 20.771212
| 5.156663
| 15.36329
| 5.054495
| 0
| 22.076923
| 10.906571
| 4.919043
| -0.685501
| -1.097407
| -0.033958
| 5.609834
| 0
| 0.6
| 16
| 4
| 6
| 0
| 0
| 0
| 0
| 1
| 1
| 4
| 3
| 6
| 3
| 0
| 0
| 0
| 1
| 0.2198
| 57.3439
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)(C)C1=C(C(=O)NO1)CC(C(=O)O)N
|
2,252
| 12.885812
| 12.885812
| 0.037942
| -5.686106
| 0.088222
| 724.8
| 680.448
| 724.208174
| 274
| 0
| 0.306393
| -0.725509
| 0.725509
| 0.306393
| 1.041667
| 1.6875
| 2.270833
| 32.253285
| 9.425817
| 2.667724
| -2.622945
| 2.70372
| -2.639834
| 7.807034
| -0.315693
| 3.122023
| 1.513499
| 1,480.770619
| 35.559749
| 26.964636
| 28.597629
| 22.186162
| 16.17775
| 18.844416
| 14.751357
| 16.76925
| 11.493588
| 12.409437
| 9.814629
| 10.811421
| -1.74
| 12,017,981,600.170938
| 37.513688
| 13.427147
| 7.199608
| 279.552565
| 38.635671
| 18.311899
| 12.393993
| 20.798001
| 0
| 11.938611
| 17.955245
| 16.835594
| 0
| 0
| 27.350147
| 79.605471
| 11.835812
| 24.732721
| 73.42651
| 32.736612
| 0
| 0
| 40.419511
| 115.05161
| 6.606882
| 12.15204
| 0
| 0
| 0
| 0
| 0
| 0
| 102.719993
| 52.963835
| 40.419511
| 72.137785
| 12.15204
| 0
| 0
| 0
| 255.38
| 99.005206
| 50.84975
| 0
| 42.934089
| 12.841643
| 24.835569
| 0
| 13.847474
| 6.923737
| 14.945107
| 14.210589
| 96.932638
| 0
| 25.627392
| 31.899676
| -0.359207
| -3.381368
| 0
| -8.485031
| 8.410424
| -11.311192
| 0.866667
| 48
| 3
| 16
| 4
| 1
| 5
| 0
| 0
| 0
| 15
| 3
| 18
| 11
| 4
| 1
| 5
| 5
| 0.9818
| 158.6968
| 1
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 1
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)CC(=O)OC1C(C(C(OC1OC2CC(C3CCC45CC(CCC4C3(C2)C)C(=C)C5O)C(=O)O)CO)OS(=O)(=O)[O-])OS(=O)(=O)[O-]
|
2,253
| 12.913782
| 12.913782
| 0.015596
| -5.415697
| 0.087881
| 726.816
| 680.448
| 726.222727
| 274
| 0
| 0.397354
| -0.481017
| 0.481017
| 0.397354
| 1.020833
| 1.666667
| 2.25
| 32.253285
| 9.425817
| 2.668253
| -2.622865
| 2.703722
| -2.639684
| 7.807924
| -0.31563
| 3.122023
| 1.513499
| 1,480.770619
| 35.559749
| 27.042567
| 28.67556
| 22.186162
| 16.209565
| 18.939862
| 14.790322
| 16.886146
| 11.501087
| 12.431934
| 9.823288
| 10.837398
| -1.74
| 12,017,981,600.170938
| 37.513688
| 13.427147
| 7.199608
| 279.552565
| 29.530171
| 12.207933
| 18.49796
| 0
| 0
| 32.736612
| 18.694574
| 8.366171
| 16.835594
| 0
| 27.350147
| 79.605471
| 11.835812
| 24.732721
| 73.42651
| 32.736612
| 0
| 0
| 40.419511
| 115.05161
| 6.606882
| 12.15204
| 0
| 0
| 0
| 0
| 0
| 0
| 102.719993
| 52.963835
| 40.419511
| 72.137785
| 12.15204
| 0
| 0
| 0
| 249.72
| 99.005206
| 50.84975
| 0
| 42.934089
| 12.841643
| 24.835569
| 0
| 13.847474
| 6.923737
| 10.762021
| 18.393674
| 93.45261
| 0
| 25.668224
| 31.958117
| -0.318534
| -3.249551
| 0
| -7.925856
| 8.518699
| -10.770376
| 0.866667
| 48
| 5
| 16
| 4
| 1
| 5
| 0
| 0
| 0
| 13
| 5
| 18
| 11
| 4
| 1
| 5
| 5
| 1.667
| 162.3996
| 1
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 1
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)CC(=O)OC1C(C(C(OC1OC2CC(C3CCC45CC(CCC4C3(C2)C)C(=C)C5O)C(=O)O)CO)OS(=O)(=O)O)OS(=O)(=O)O
|
2,254
| 5.726968
| 5.726968
| 0.193611
| 0.193611
| 0.801863
| 215.688
| 201.576
| 215.093773
| 78
| 0
| 0.228497
| -0.354318
| 0.354318
| 0.228497
| 1.214286
| 1.857143
| 2.428571
| 35.495701
| 10.403312
| 2.039544
| -2.08716
| 2.092596
| -2.141273
| 6.27952
| 0.865885
| 2.009944
| 2.831956
| 301.783155
| 10.552042
| 8.504062
| 9.259991
| 6.613392
| 4.534659
| 4.912623
| 3.081023
| 3.419085
| 1.360787
| 1.529818
| 0.910006
| 1.070115
| -1.1
| 1,099.439255
| 10.977519
| 4.950243
| 3.334194
| 88.318048
| 10.633577
| 0
| 0
| 17.180265
| 0
| 0
| 0
| 0
| 14.951936
| 0
| 0
| 32.372151
| 12.586597
| 0
| 0
| 23.497618
| 0
| 14.951936
| 0
| 26.813052
| 17.178334
| 5.283586
| 0
| 0
| 10.633577
| 11.896679
| 0
| 11.60094
| 27.538533
| 0
| 0
| 20.771212
| 0
| 5.283586
| 0
| 0
| 62.73
| 0
| 0
| 0
| 11.325427
| 11.896679
| 6.544756
| 0
| 0
| 20.771212
| 25.585513
| 11.60094
| 0
| 5.726968
| 12.005885
| 6.226631
| 0
| 0.992222
| 0.266614
| 0
| 6.726125
| 0
| 0.625
| 14
| 2
| 5
| 0
| 0
| 0
| 0
| 1
| 1
| 5
| 2
| 6
| 4
| 0
| 0
| 0
| 1
| 1.7771
| 57.7594
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 2
| 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
| 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
|
CCNC1=NC(=NC(=N1)Cl)NC(C)C
|
2,255
| 12.181008
| 12.181008
| 0.209254
| -0.967351
| 0.247652
| 470.414
| 450.254
| 470.118308
| 174
| 0
| 0.400526
| -0.507048
| 0.507048
| 0.400526
| 0.705882
| 1.176471
| 1.617647
| 16.659712
| 9.873032
| 2.253346
| -2.163409
| 2.347995
| -2.515349
| 6.230078
| -0.655581
| 2.850017
| 2.363125
| 1,241.193787
| 24.990835
| 17.569638
| 17.569638
| 16.209146
| 9.45621
| 9.45621
| 6.84518
| 6.84518
| 4.891721
| 4.891721
| 3.288355
| 3.288355
| -4.78
| 29,529,182.382244
| 23.874178
| 9.787536
| 4.537461
| 190.520257
| 10.213055
| 28.199031
| 5.783245
| 0
| 0
| 17.907916
| 19.307303
| 14.383612
| 17.690926
| 0
| 18.208754
| 58.690621
| 0
| 0
| 61.594896
| 29.264265
| 0
| 0
| 0
| 0
| 0
| 88.026278
| 0
| 11.499024
| 17.690926
| 0
| 11.499024
| 0
| 33.904216
| 24.10184
| 0
| 31.84288
| 65.772472
| 0
| 5.573105
| 0
| 219.35
| 23.691161
| 29.391204
| 0
| 28.199031
| 22.273112
| 6.07602
| 48.550243
| 0
| 0
| 32.203692
| 0
| 0
| 0
| 61.699994
| 20.162581
| 0.541473
| 4.965934
| 7.9928
| 3.803884
| 0
| 0
| 0
| 34
| 11
| 12
| 1
| 0
| 1
| 2
| 0
| 2
| 9
| 5
| 12
| 5
| 0
| 0
| 0
| 3
| -1.7075
| 110.0529
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=C(C=C1C(=C2C=CC(=O)C(=C2)C(=O)O[NH3+])C3=CC(=C(C=C3)O)C(=O)O[NH3+])C(=O)O[NH3+])O
|
2,256
| 12.139341
| 12.139341
| 0.245844
| -1.094991
| 0.299079
| 467.39
| 450.254
| 467.096479
| 174
| 0
| 0.360117
| -0.507051
| 0.507051
| 0.360117
| 0.705882
| 1.176471
| 1.617647
| 16.659712
| 9.873032
| 2.243154
| -2.167369
| 2.348532
| -2.192375
| 6.231036
| -0.140163
| 2.850017
| 2.363125
| 1,241.193787
| 24.990835
| 17.180368
| 17.180368
| 16.209146
| 9.297291
| 9.297291
| 6.765721
| 6.765721
| 4.819552
| 4.819552
| 3.245552
| 3.245552
| -4.78
| 29,529,182.382244
| 23.874178
| 9.787536
| 4.537461
| 190.520257
| 24.725821
| 28.199031
| 5.783245
| 0
| 0
| 17.907916
| 4.794537
| 14.383612
| 17.690926
| 0
| 18.208754
| 58.690621
| 0
| 0
| 43.903969
| 29.264265
| 0
| 0
| 17.690926
| 0
| 0
| 88.026278
| 0
| 11.499024
| 17.690926
| 0
| 11.499024
| 0
| 33.904216
| 24.10184
| 0
| 31.84288
| 65.772472
| 0
| 5.573105
| 0
| 214.49
| 40.763289
| 29.391204
| 0
| 33.400015
| 0
| 6.07602
| 48.550243
| 0
| 0
| 14.512766
| 17.690926
| 0
| 0
| 60.637494
| 20.079248
| 0.055665
| 10.070282
| 7.677663
| 3.646316
| 0
| 0
| 0
| 34
| 8
| 12
| 1
| 0
| 1
| 2
| 0
| 2
| 12
| 5
| 12
| 5
| 0
| 0
| 0
| 3
| 0.4429
| 113.9508
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=C(C=C1C(=C2C=CC(=O)C(=C2)C(=O)ON)C3=CC(=C(C=C3)O)C(=O)ON)C(=O)ON)O
|
2,257
| 11.873019
| 11.873019
| 0.181534
| -1.472165
| 0.454171
| 422.345
| 408.233
| 422.063782
| 156
| 0
| 0.339203
| -0.507052
| 0.507052
| 0.339203
| 0.677419
| 1.16129
| 1.580645
| 16.374479
| 9.873198
| 2.227096
| -2.161834
| 2.345364
| -2.130493
| 6.226292
| -0.133626
| 2.705746
| 2.377933
| 1,180.123045
| 22.869515
| 15.565214
| 15.565214
| 14.595132
| 8.648632
| 8.648632
| 6.465253
| 6.465253
| 4.529922
| 4.529922
| 3.078319
| 3.078319
| -4.66
| 5,600,840.530686
| 21.058591
| 7.992266
| 4.05579
| 173.680535
| 25.532637
| 28.199031
| 5.783245
| 0
| 0
| 17.907916
| 4.794537
| 14.383612
| 0
| 0
| 18.208754
| 58.690621
| 0
| 0
| 44.710786
| 29.264265
| 0
| 0
| 0
| 0
| 0
| 88.026278
| 0
| 11.499024
| 0
| 0
| 11.499024
| 0
| 49.223798
| 9.589074
| 0
| 31.84288
| 65.772472
| 0
| 5.573105
| 0
| 169.43
| 51.890192
| 44.710786
| 0
| 22.273112
| 0
| 36.417508
| 18.208754
| 0
| 0
| 0
| 0
| 0
| 0
| 46.181379
| 47.559773
| -0.643758
| -6.069099
| 7.220591
| 3.41778
| 0
| 0
| 0
| 31
| 5
| 9
| 1
| 0
| 1
| 2
| 0
| 2
| 6
| 5
| 9
| 5
| 0
| 0
| 0
| 3
| 2.446
| 106.02
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 2
| 3
| 3
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=C(C=C1C(=C2C=CC(=O)C(=C2)C(=O)O)C3=CC(=C(C=C3)O)C(=O)O)C(=O)O)O
|
2,258
| 13.318041
| 13.318041
| 0.081825
| -2.344125
| 0.068684
| 810.982
| 748.486
| 810.430275
| 320
| 0
| 0.228404
| -0.493825
| 0.493825
| 0.228404
| 1
| 1.672414
| 2.310345
| 16.651949
| 9.706987
| 2.599484
| -2.526705
| 2.443232
| -2.687449
| 6.093083
| -0.359485
| 3.463145
| 1.607048
| 1,855.600583
| 43.53444
| 34.850605
| 34.850605
| 27.29009
| 19.456516
| 19.456516
| 15.456877
| 15.456877
| 10.980949
| 10.980949
| 7.265938
| 7.265938
| -4.25
| 1,380,749,110,762.7104
| 48.12089
| 21.138183
| 10.866632
| 340.395348
| 54.733641
| 29.979317
| 11.212035
| 17.574279
| 0
| 0
| 14.383612
| 0
| 0
| 0
| 100.60719
| 38.338242
| 44.298333
| 30.333772
| 54.438828
| 11.690425
| 0
| 9.883888
| 24.298475
| 109.505824
| 13.654554
| 112.10844
| 0
| 5.879988
| 10.745579
| 0
| 5.879988
| 0
| 115.170085
| 26.052798
| 17.250803
| 65.244971
| 101.116198
| 0
| 0
| 0
| 217.24
| 94.868848
| 45.022776
| 0
| 24.102134
| 0
| 5.573105
| 43.987537
| 81.531413
| 26.847232
| 5.316789
| 14.210589
| 19.088267
| 0
| 38.238518
| 68.116321
| -0.85779
| -5.536403
| 1.203804
| 12.98147
| 12.225937
| 3.039875
| 0.522727
| 58
| 7
| 14
| 0
| 2
| 2
| 0
| 1
| 1
| 13
| 7
| 14
| 17
| 0
| 2
| 2
| 3
| 3.0852
| 219.61
| 0
| 5
| 4
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 10
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC(C(=O)NCC=CC=C(C)C(C(C)C1C(C(C(O1)C=CC=CC=C(C)C(=O)C2=C(N(C=CC2=O)C)O)O)O)OC)C3(C(C(C(C(O3)C=CC=CC)(C)C)O)O)O
|
2,259
| 11.673401
| 11.673401
| 0.320246
| -1.083924
| 0.488987
| 460.523
| 428.267
| 460.209718
| 180
| 0
| 0.33943
| -0.496066
| 0.496066
| 0.33943
| 1.181818
| 1.878788
| 2.515152
| 16.662624
| 9.773166
| 2.693274
| -2.467531
| 2.508017
| -2.654381
| 5.662681
| -0.235459
| 2.925115
| 1.731474
| 1,017.723517
| 24.388541
| 19.862911
| 19.862911
| 15.561752
| 10.975961
| 10.975961
| 8.651183
| 8.651183
| 6.320124
| 6.320124
| 4.669749
| 4.669749
| -2.68
| 13,939,494.48711
| 24.952521
| 9.667281
| 4.688454
| 193.02605
| 28.47113
| 34.919794
| 6.103966
| 0
| 0
| 11.594892
| 4.794537
| 4.794537
| 0
| 0
| 37.303838
| 33.268053
| 12.487189
| 19.280131
| 33.265667
| 12.045325
| 0
| 0
| 0
| 76.657475
| 7.109798
| 58.19029
| 0
| 5.749512
| 10.362449
| 0
| 5.749512
| 0
| 53.803597
| 19.005126
| 6.923737
| 45.439469
| 45.658156
| 0
| 6.07602
| 0
| 104.43
| 41.108892
| 14.695602
| 0
| 6.103966
| 17.930581
| 5.563451
| 20.099902
| 50.303595
| 13.847474
| 0
| 23.364603
| 28.294266
| 0
| 23.28856
| 10.998484
| -1.726937
| 0.434835
| 1.299284
| 8.366356
| 8.714819
| 1.496999
| 0.52
| 33
| 1
| 8
| 0
| 2
| 2
| 0
| 1
| 1
| 8
| 1
| 8
| 7
| 0
| 2
| 2
| 3
| 3.10002
| 121.9888
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 4
| 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
|
CCC1C2(C(C(O1)(C(C(O2)C=CC=CC=CC3=C(C(=CC(=O)O3)OC)C)O)C)OC(=O)C)C
|
2,260
| 14.348082
| 14.348082
| 0.03169
| -1.835519
| 0.210064
| 873.09
| 800.514
| 872.492207
| 348
| 0
| 0.315998
| -0.461503
| 0.461503
| 0.315998
| 0.887097
| 1.596774
| 2.322581
| 16.734663
| 9.705882
| 2.599118
| -2.480002
| 2.469718
| -2.578046
| 5.783371
| -0.318116
| 3.583285
| 1.182608
| 1,725.637571
| 44.672269
| 38.215876
| 38.215876
| 29.497426
| 22.859695
| 22.859695
| 18.95576
| 18.95576
| 14.503987
| 14.503987
| 10.55971
| 10.55971
| -2.31
| 30,670,300,098,703.2
| 47.64653
| 19.6545
| 9.638804
| 367.082373
| 62.688212
| 42.038789
| 18.367165
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 70.571891
| 62.82901
| 51.738694
| 49.334647
| 67.482749
| 5.969305
| 0
| 0
| 23.671624
| 191.130639
| 20.826477
| 59.251454
| 0
| 0
| 0
| 0
| 0
| 0
| 139.331177
| 52.163167
| 23.671624
| 93.914827
| 59.251454
| 0
| 0
| 0
| 170.06
| 90.791124
| 20.114119
| 0
| 42.672499
| 43.250317
| 11.993926
| 0
| 40.21911
| 32.075535
| 39.846989
| 47.36863
| 63.668396
| 0
| 14.348082
| 34.227689
| 0.133645
| -2.563471
| 0
| 8.54695
| 16.086126
| 3.21925
| 0.770833
| 62
| 3
| 14
| 1
| 6
| 7
| 0
| 0
| 0
| 14
| 3
| 14
| 8
| 0
| 4
| 4
| 7
| 5.3774
| 227.3054
| 0
| 3
| 2
| 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
| 2
| 0
| 0
| 0
| 1
| 10
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C
|
2,261
| 14.176879
| 14.176879
| 0.235452
| -2.823469
| 0.140161
| 720.721
| 676.369
| 720.262935
| 280
| 0
| 0.366241
| -0.469216
| 0.469216
| 0.366241
| 0.960784
| 1.666667
| 2.313725
| 16.735932
| 9.371377
| 2.967707
| -2.653216
| 2.825947
| -2.78704
| 5.878635
| -0.314398
| 3.471166
| 1.398158
| 1,660.735415
| 36.896612
| 29.405499
| 29.405499
| 23.949269
| 17.203443
| 17.203443
| 15.7501
| 15.7501
| 14.129402
| 14.129402
| 12.176483
| 12.176483
| -3.12
| 159,805,381,612.5144
| 34.93825
| 10.513956
| 3.648289
| 292.772124
| 57.951349
| 28.825025
| 5.601051
| 6.290027
| 5.787111
| 23.877221
| 9.589074
| 9.589074
| 0
| 0
| 12.999757
| 33.268053
| 47.501362
| 52.007339
| 77.129498
| 23.877221
| 0
| 0
| 33.99869
| 106.860451
| 27.433359
| 23.987225
| 0
| 0
| 0
| 0
| 0
| 0
| 126.030285
| 61.809915
| 33.99869
| 47.460329
| 23.987225
| 0
| 0
| 0
| 215.34
| 130.489797
| 34.497731
| 0
| 18.414748
| 0
| 14.219595
| 19.261838
| 33.770969
| 0
| 0
| 42.631767
| 53.980801
| 0
| 54.377105
| 37.446703
| -9.468424
| -9.761576
| 0
| -3.105212
| 6.882834
| 2.231102
| 0.771429
| 51
| 3
| 16
| 3
| 5
| 8
| 0
| 0
| 0
| 16
| 3
| 16
| 6
| 3
| 4
| 7
| 8
| -0.2031
| 164.2794
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 0
| 0
| 1
| 4
| 9
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC=C(C)C(=O)OC1CC(C2(COC3C2C14COC(C4C(C3O)(C)C56C7CC(C5(O6)C)C8(C=COC8O7)O)(C(=O)OC)O)C(=O)OC)OC(=O)C
|
2,262
| 12.82988
| 12.82988
| 0.064242
| -0.184955
| 0.879041
| 349.818
| 329.658
| 349.119319
| 128
| 0
| 0.264259
| -0.480718
| 0.480718
| 0.264259
| 1.333333
| 2.083333
| 2.75
| 35.495692
| 9.836847
| 2.357956
| -2.445429
| 2.376032
| -2.568197
| 6.31301
| -0.12051
| 2.587736
| 1.606583
| 700.566337
| 16.844571
| 13.549178
| 14.305107
| 11.524877
| 8.288148
| 8.666112
| 6.761023
| 7.197459
| 5.326816
| 5.545034
| 3.888559
| 4.101017
| -1.79
| 399,380.890952
| 15.721146
| 5.933613
| 2.634114
| 145.237658
| 19.853471
| 0
| 12.356394
| 0
| 11.814359
| 0
| 9.589074
| 0
| 0
| 0
| 11.60094
| 43.981796
| 24.656903
| 11.250838
| 14.325937
| 29.102686
| 0
| 10.216698
| 5.917906
| 18.883484
| 38.188733
| 22.718819
| 0
| 5.749512
| 14.953561
| 5.687386
| 5.749512
| 11.60094
| 56.044933
| 4.794537
| 5.917906
| 23.199632
| 12.132734
| 5.022633
| 0
| 0
| 61.88
| 0
| 9.589074
| 0
| 24.463082
| 27.940889
| 32.475912
| 4.89991
| 19.180406
| 0
| 10.216698
| 16.337803
| 5.543425
| 6.162917
| 28.506613
| 3.562066
| 0.936215
| 0.627935
| 3.42805
| 2.262578
| 3.086198
| 1.661781
| 0.529412
| 24
| 1
| 6
| 0
| 4
| 4
| 1
| 0
| 1
| 4
| 1
| 7
| 2
| 0
| 3
| 3
| 5
| 1.5192
| 90.7752
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 4
| 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
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1C(=O)COC2=C(C=C(C=C21)Cl)C(=O)NC3CN4CCC3CC4
|
2,263
| 10.90237
| 10.90237
| 0.195576
| -0.520161
| 0.433288
| 277.269
| 270.213
| 277.038193
| 96
| 0
| 0.395838
| -0.357727
| 0.395838
| 0.357727
| 1.368421
| 2.210526
| 3
| 32.1666
| 10.560691
| 2.223584
| -2.011646
| 2.339893
| -1.945117
| 7.991153
| -0.391939
| 2.974707
| 2.083458
| 764.862315
| 13.405413
| 9.640077
| 10.456574
| 9.164704
| 5.141921
| 5.958417
| 3.623371
| 4.600891
| 2.419346
| 3.586135
| 1.561383
| 2.506305
| -2.49
| 37,430.742384
| 11.591986
| 4.314847
| 1.908866
| 109.818074
| 19.665396
| 16.869981
| 10.673137
| 6.32732
| 0
| 5.817863
| 0
| 14.951936
| 0
| 0
| 0
| 21.669175
| 7.047672
| 6.32732
| 4.923311
| 28.743626
| 0
| 29.486992
| 7.047672
| 10.05192
| 0
| 29.096278
| 0
| 0
| 0
| 5.817863
| 0
| 11.761885
| 34.410303
| 7.047672
| 10.114318
| 0
| 29.03388
| 0
| 11.163878
| 0
| 115.42
| 4.923311
| 10.114318
| 0
| 5.817863
| 21.215798
| 11.761885
| 18.98196
| 11.614772
| 0
| 24.919893
| 0
| 1.576498
| 1.146389
| 29.160161
| 11.868852
| 1.157703
| -0.195576
| 0
| 4.264467
| 0
| 1.688173
| 0.111111
| 19
| 1
| 9
| 0
| 0
| 0
| 0
| 3
| 3
| 8
| 1
| 10
| 3
| 0
| 0
| 0
| 3
| 1.1458
| 65.6691
| 0
| 0
| 0
| 0
| 0
| 6
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 1
| 0
| 0
| 0
| 0
| 1
| 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
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1C=NC(=C1SC2=NC=NC3=C2NC=N3)[N+](=O)[O-]
|
2,264
| 10.099765
| 10.099765
| 0.221161
| -0.758763
| 0.570182
| 188.223
| 172.095
| 188.104859
| 76
| 0
| 0.30284
| -0.48123
| 0.48123
| 0.30284
| 0.692308
| 1
| 1.307692
| 16.368052
| 10.098155
| 1.978116
| -1.972721
| 2.063174
| -1.947231
| 5.663622
| -0.137583
| 2.013536
| 2.996105
| 146.997637
| 10.104448
| 7.660671
| 7.660671
| 6.125898
| 4.562569
| 4.562569
| 3.055244
| 3.055244
| 1.781284
| 1.781284
| 1.082782
| 1.082782
| -1.06
| 553.722291
| 11.94
| 7.581959
| 10.94
| 77.5703
| 10.213055
| 0
| 0
| 0
| 0
| 11.938611
| 9.589074
| 0
| 0
| 0
| 19.262465
| 12.841643
| 12.841643
| 0
| 19.802129
| 11.938611
| 0
| 0
| 0
| 44.945751
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 22.151665
| 9.589074
| 0
| 44.945751
| 0
| 0
| 0
| 0
| 74.6
| 11.938611
| 9.589074
| 0
| 12.841643
| 12.841643
| 19.262465
| 0
| 0
| 0
| 0
| 10.213055
| 0
| 0
| 20.19953
| 16.622492
| 0
| -1.517526
| 0
| 4.528838
| 0
| 0
| 0.777778
| 13
| 2
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 4
| 8
| 0
| 0
| 0
| 0
| 1.8863
| 47.5906
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C(CCCC(=O)O)CCCC(=O)O
|
2,265
| 13.140207
| 13.140207
| 0.027786
| 0.027786
| 0.678553
| 381.907
| 357.715
| 381.16079
| 140
| 0
| 0.274406
| -0.306287
| 0.306287
| 0.274406
| 1.037037
| 1.777778
| 2.555556
| 35.495692
| 10.037036
| 2.205419
| -2.189216
| 2.233083
| -2.293674
| 6.300897
| 0.333526
| 2.901761
| 1.787818
| 996.605678
| 18.802754
| 15.566647
| 16.322576
| 13.114194
| 9.550509
| 9.928473
| 7.433246
| 7.869682
| 5.456826
| 5.708803
| 3.914602
| 4.04059
| -2.17
| 2,003,166.755052
| 18.205323
| 7.829162
| 3.919068
| 163.926211
| 4.89991
| 0
| 0
| 0
| 5.559267
| 0
| 4.794537
| 4.681803
| 5.098682
| 0
| 41.932775
| 63.162202
| 16.829679
| 17.121993
| 0
| 22.373388
| 0
| 14.680394
| 0
| 31.725127
| 20.137185
| 75.164753
| 0
| 0
| 5.559267
| 0
| 0
| 11.60094
| 34.817579
| 6.420822
| 0
| 36.561685
| 53.325474
| 5.022633
| 10.772448
| 0
| 38.13
| 0
| 4.794537
| 0
| 11.601108
| 6.420822
| 59.404439
| 0
| 4.681803
| 48.530937
| 11.947582
| 16.699622
| 1.756692
| 6.019456
| 15.47424
| 7.289534
| 2.118505
| 0
| 15.830809
| 3.733452
| 2.077971
| 2.143787
| 0.363636
| 27
| 0
| 4
| 0
| 1
| 1
| 2
| 1
| 3
| 4
| 0
| 5
| 3
| 0
| 1
| 1
| 4
| 4.2975
| 110.646
| 0
| 0
| 0
| 0
| 0
| 2
| 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
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1CCCC(CC1)N2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)Cl
|
2,266
| 12.165823
| 12.165823
| 0.201985
| -2.404324
| 0.78136
| 317.332
| 305.236
| 317.00577
| 102
| 0
| 0.277909
| -0.324996
| 0.324996
| 0.277909
| 1.368421
| 2.052632
| 2.736842
| 32.921145
| 10.239342
| 2.170331
| -2.158307
| 2.595295
| -2.227482
| 8.670591
| 0.353455
| 2.463696
| 2.296295
| 683.019367
| 13.880469
| 10.346604
| 12.874024
| 9.093465
| 5.280384
| 9.509218
| 3.48184
| 9.975268
| 2.41466
| 8.017986
| 1.413302
| 4.00199
| -0.79
| 21,581.977699
| 14.61561
| 6.10787
| 3.211495
| 118.567282
| 9.047494
| 11.393489
| 0
| 5.693538
| 5.559267
| 0
| 4.794537
| 0
| 4.681803
| 5.098682
| 17.346119
| 35.321315
| 14.219595
| 5.386224
| 9.047494
| 39.785043
| 0
| 14.99387
| 0
| 5.876788
| 14.219595
| 34.619272
| 0
| 0
| 5.559267
| 0
| 0
| 17.075262
| 29.213465
| 26.731139
| 0
| 0
| 29.060005
| 0
| 10.902925
| 0
| 66.24
| 5.693538
| 4.794537
| 0
| 11.436055
| 10.902925
| 0
| 30.283123
| 18.199101
| 6.066367
| 10.312067
| 20.85435
| 11.534349
| 6.450293
| 12.165823
| 8.391357
| -2.030692
| 0.24566
| 7.064398
| 0
| 0
| 2.984368
| 0.3
| 19
| 0
| 6
| 0
| 0
| 0
| 1
| 1
| 2
| 8
| 0
| 9
| 5
| 0
| 0
| 0
| 2
| 1.9995
| 79.692
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 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
|
COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1
|
2,267
| 14.197646
| 14.197646
| 0.133072
| -1.798815
| 0.238475
| 748.996
| 676.42
| 748.508526
| 306
| 0
| 0.311188
| -0.458936
| 0.458936
| 0.311188
| 0.942308
| 1.557692
| 2.115385
| 16.713646
| 9.773534
| 2.523249
| -2.484652
| 2.398282
| -2.602396
| 5.727511
| -0.31758
| 3.054243
| 2.174898
| 1,143.299608
| 39.670479
| 34.184021
| 34.184021
| 23.908682
| 19.142532
| 19.142532
| 17.165113
| 17.165113
| 12.207586
| 12.207586
| 8.736622
| 8.736622
| -1.01
| 41,580,665,866.42338
| 45.379891
| 17.847453
| 10.043363
| 311.558245
| 63.753634
| 30.016916
| 12.580053
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 20.771212
| 94.789547
| 38.076963
| 41.535873
| 58.748352
| 5.969305
| 0
| 9.799819
| 17.753718
| 185.219277
| 34.79757
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 166.39795
| 33.215715
| 17.753718
| 94.920658
| 0
| 0
| 0
| 0
| 180.08
| 95.957929
| 30.327174
| 0
| 37.326178
| 12.965578
| 0
| 14.033535
| 41.542423
| 51.714047
| 0
| 28.421178
| 37.527842
| 0
| 18.044394
| 58.136857
| -4.374302
| -2.584215
| -0.807754
| -8.189621
| 18.044648
| 7.118818
| 0.973684
| 52
| 5
| 14
| 0
| 3
| 3
| 0
| 0
| 0
| 14
| 5
| 14
| 7
| 0
| 3
| 3
| 3
| 1.9007
| 194.179
| 0
| 5
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 6
| 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
|
CCC1C(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O
|
2,268
| 13.136076
| 13.136076
| 0.168924
| -1.345887
| 0.465053
| 460.492
| 438.316
| 460.129628
| 170
| 0
| 0.326019
| -0.547832
| 0.547832
| 0.326019
| 1.21875
| 1.90625
| 2.5
| 32.166907
| 9.953745
| 2.619404
| -2.450147
| 2.501219
| -2.717705
| 8.013151
| -0.312199
| 3.285679
| 1.511737
| 985.952245
| 23.206378
| 17.362531
| 18.179028
| 15.113898
| 10.036313
| 10.915966
| 8.241957
| 10.012842
| 5.726884
| 7.298415
| 4.175567
| 5.796372
| -3.28
| 13,295,223.645949
| 21.933328
| 8.005784
| 3.636333
| 187.417307
| 30.75134
| 17.457554
| 0
| 11.814359
| 0
| 12.062229
| 9.589074
| 14.488984
| 0
| 11.761885
| 30.331835
| 19.410926
| 17.836535
| 12.011146
| 29.079213
| 41.607779
| 0
| 25.750185
| 0
| 42.093892
| 13.089513
| 35.895287
| 0
| 0
| 21.056893
| 9.589074
| 0
| 11.761885
| 74.939803
| 14.383612
| 0
| 25.452767
| 30.331835
| 0
| 0
| 0
| 150.98
| 58.092312
| 29.079213
| 0
| 6.544756
| 12.108208
| 4.89991
| 16.661795
| 44.17931
| 0
| 15.950366
| 0
| -0.782937
| 1.271038
| 63.927107
| 18.715423
| 0.466297
| -2.50779
| 3.93384
| 0
| 3.893688
| 0
| 0.45
| 32
| 3
| 11
| 0
| 3
| 3
| 1
| 0
| 1
| 7
| 3
| 12
| 5
| 0
| 3
| 3
| 4
| -1.2405
| 110.8491
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 5
| 5
| 0
| 0
| 0
| 2
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 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
| 2
|
CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)N4CCNC4=O)C(=O)[O-])C
|
2,269
| 13.148422
| 13.148422
| 0.174841
| -1.144783
| 0.454446
| 461.5
| 438.316
| 461.136904
| 170
| 0
| 0.327399
| -0.479673
| 0.479673
| 0.327399
| 1.21875
| 1.90625
| 2.5
| 32.166907
| 9.953745
| 2.63889
| -2.435397
| 2.503513
| -2.707972
| 8.013157
| -0.160748
| 3.285679
| 1.511737
| 985.952245
| 23.206378
| 17.401497
| 18.217993
| 15.113898
| 10.055796
| 10.935449
| 8.261159
| 10.032044
| 5.737539
| 7.309069
| 4.194531
| 5.819927
| -3.28
| 13,295,223.645949
| 21.933328
| 8.005784
| 3.636333
| 187.417307
| 25.956803
| 23.499395
| 0
| 11.814359
| 0
| 18.031534
| 9.589074
| 19.283521
| 0
| 11.761885
| 30.331835
| 19.410926
| 17.836535
| 0
| 29.079213
| 41.607779
| 0
| 25.750185
| 0
| 42.093892
| 13.089513
| 35.895287
| 0
| 0
| 15.950366
| 9.589074
| 0
| 11.761885
| 80.04633
| 14.383612
| 0
| 25.452767
| 30.331835
| 0
| 0
| 0
| 148.15
| 58.092312
| 29.079213
| 0
| 6.544756
| 12.108208
| 4.89991
| 16.661795
| 44.17931
| 0
| 15.950366
| 0
| -0.720437
| 1.311038
| 64.159832
| 16.771802
| 0.476297
| -2.202165
| 4.135591
| 0
| 3.984708
| 0
| 0.45
| 32
| 4
| 11
| 0
| 3
| 3
| 1
| 0
| 1
| 6
| 4
| 12
| 5
| 0
| 3
| 3
| 4
| 0.0942
| 113.4779
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 5
| 4
| 0
| 0
| 0
| 2
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 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
| 2
|
CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)N4CCNC4=O)C(=O)O)C
|
2,270
| 4.101481
| 4.101481
| 0.871623
| 0.871623
| 0.624437
| 182.226
| 172.146
| 182.084398
| 68
| 0
| 0.085659
| -0.150578
| 0.150578
| 0.085659
| 0.5
| 0.857143
| 1.214286
| 15.098729
| 10.310578
| 1.861933
| -1.906535
| 2.159357
| -1.621507
| 5.386199
| 1.231372
| 2.292488
| 2.159341
| 365.351567
| 9.639982
| 7.66793
| 7.66793
| 6.94949
| 4.468581
| 4.468581
| 2.871098
| 2.871098
| 1.793327
| 1.793327
| 1.104792
| 1.104792
| -1.96
| 2,714.305287
| 8.629973
| 4.325415
| 2.263272
| 82.935275
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 10.2285
| 0
| 36.398202
| 24.265468
| 0
| 11.374773
| 0
| 11.374773
| 0
| 0
| 10.2285
| 0
| 0
| 60.663671
| 0
| 0
| 0
| 11.374773
| 0
| 0
| 0
| 0
| 0
| 0
| 70.892171
| 0
| 0
| 0
| 24.72
| 0
| 0
| 0
| 0
| 0
| 11.374773
| 0
| 0
| 60.663671
| 10.2285
| 0
| 0
| 0
| 0
| 8.202963
| 1.743246
| 0
| 19.387124
| 0
| 0
| 0
| 0
| 14
| 0
| 2
| 0
| 0
| 0
| 2
| 0
| 2
| 2
| 0
| 2
| 2
| 0
| 0
| 0
| 2
| 4.102
| 57.06
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C(C=C1)N=NC2=CC=CC=C2
|
2,271
| 11.641785
| 11.641785
| 0.021689
| -3.965807
| 0.628503
| 370.847
| 359.759
| 370.007343
| 120
| 0
| 0.239058
| -0.379508
| 0.379508
| 0.239058
| 1.391304
| 2.217391
| 2.826087
| 35.495694
| 10.137504
| 2.193248
| -2.119853
| 2.331285
| -2.132758
| 7.888889
| 0.597649
| 3.168918
| 2.048316
| 909.441327
| 16.449383
| 11.523807
| 13.912729
| 10.948508
| 6.313545
| 9.117481
| 4.54155
| 7.51084
| 2.997996
| 5.249961
| 1.974088
| 3.717775
| -2.01
| 224,384.765537
| 15.869385
| 6.239652
| 3.500582
| 140.278157
| 5.316789
| 4.895483
| 0
| 15.847696
| 0
| 0
| 0
| 13.556771
| 5.213385
| 21.534149
| 17.667307
| 28.792549
| 22.672741
| 5.022633
| 8.417797
| 38.648403
| 0
| 20.624134
| 5.138974
| 11.44024
| 5.316789
| 39.545312
| 0
| 11.387856
| 10.455762
| 5.687386
| 0
| 22.937726
| 29.041931
| 16.568048
| 0
| 4.877147
| 34.541015
| 5.022633
| 11.387856
| 0
| 126.65
| 10.023291
| 8.417797
| 0
| 15.742521
| 17.795594
| 4.877147
| 12.132734
| 11.336786
| 17.512797
| 25.940922
| 16.739914
| 23.283569
| 7.643206
| 0.913285
| 23.945784
| 1.014751
| 0.236339
| 6.740808
| 0
| 0.549175
| -3.965807
| 0.083333
| 23
| 4
| 8
| 0
| 0
| 0
| 1
| 2
| 3
| 7
| 3
| 11
| 5
| 0
| 0
| 0
| 3
| 1.8411
| 87.6426
| 0
| 0
| 0
| 0
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 2
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
|
C1=CSC(=C1)CNC2=CC(=C(C=C2C3=NNN=N3)S(=O)(=O)N)Cl
|
2,272
| 12.562142
| 12.562142
| 0.034954
| -4.756269
| 0.174788
| 435.44
| 418.304
| 435.051855
| 154
| 0
| 0.362075
| -0.478227
| 0.478227
| 0.362075
| 1.464286
| 2.071429
| 2.5
| 32.245298
| 10.004012
| 2.513331
| -2.416339
| 2.230949
| -2.707807
| 7.836564
| -0.160845
| 2.971847
| 2.259276
| 953.885135
| 21.438793
| 14.811455
| 16.444449
| 12.752743
| 7.578996
| 9.855612
| 6.221231
| 8.399971
| 3.730568
| 5.414072
| 2.112846
| 3.543514
| -2.78
| 690,205.593991
| 21.519292
| 7.325919
| 4.204134
| 162.590311
| 20.994572
| 11.735769
| 10.843243
| 5.601051
| 11.814359
| 16.27347
| 14.141824
| 14.083732
| 8.417797
| 11.336786
| 5.155713
| 20.771212
| 5.380063
| 6.041841
| 37.298274
| 50.267859
| 0
| 14.605983
| 5.155713
| 38.455944
| 5.733667
| 11.073991
| 0
| 0
| 11.050456
| 5.131558
| 0
| 11.336786
| 68.546351
| 29.525365
| 0
| 26.46514
| 10.535775
| 0
| 0
| 0
| 201.58
| 51.484247
| 22.801409
| 0
| 15.130702
| 0
| 11.336786
| 26.151274
| 0
| 0
| 15.45648
| 20.230533
| 31.449788
| 0.979691
| 44.397378
| 16.334751
| 3.256457
| -3.375612
| -2.312339
| 0
| 3.692821
| -4.756269
| 0.461538
| 28
| 5
| 13
| 0
| 1
| 1
| 0
| 1
| 1
| 10
| 4
| 15
| 7
| 0
| 1
| 1
| 2
| -1.1725
| 95.6505
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
|
CC1C(C(=O)N1S(=O)(=O)O)NC(=O)C(=NOC(C)(C)C(=O)O)C2=CSC(=N2)N
|
2,273
| 11.488809
| 11.488809
| 0.003154
| -4.194279
| 0.850509
| 278.373
| 260.229
| 278.097665
| 102
| 0
| 0.294655
| -0.281775
| 0.294655
| 0.281775
| 1.052632
| 1.684211
| 2.210526
| 32.239784
| 10.019144
| 2.231405
| -2.040317
| 2.377081
| -1.975069
| 7.855904
| 0.483485
| 2.495533
| 2.864382
| 699.82637
| 14.369879
| 11.55871
| 12.375206
| 8.714233
| 6.228791
| 7.668855
| 5.270727
| 6.660686
| 3.463876
| 4.341664
| 2.351109
| 3.205713
| -1.39
| 12,911.888782
| 14.028327
| 4.616349
| 2.506475
| 113.920869
| 0
| 4.895483
| 0
| 0
| 10.118127
| 0
| 4.55275
| 0
| 8.417797
| 0
| 32.046576
| 48.085553
| 5.563451
| 0
| 12.970547
| 10.118127
| 0
| 0
| 0
| 38.508338
| 0
| 40.955823
| 0
| 11.126903
| 0
| 0
| 0
| 0
| 12.970547
| 10.118127
| 13.847474
| 36.455735
| 29.160952
| 0
| 11.126903
| 0
| 54.37
| 10.118127
| 12.970547
| 0
| 4.895483
| 11.481358
| 22.253806
| 6.066367
| 0
| 32.046576
| 13.847474
| 0
| 32.334738
| 0
| 0.003154
| 0
| 4.36654
| 0.359707
| 7.465397
| 0
| 7.914744
| -4.194279
| 0.333333
| 19
| 1
| 3
| 2
| 0
| 2
| 0
| 0
| 0
| 2
| 1
| 4
| 2
| 0
| 0
| 0
| 2
| 3.77834
| 76.4416
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=C2C(=CC(=C2C=C(C=C1)C(C)C)C)S(=O)(=O)O
|
2,274
| 14.547193
| 14.547193
| 0.063513
| -2.40651
| 0.123393
| 919.968
| 866.544
| 919.338183
| 350
| 0
| 0.305481
| -0.507885
| 0.507885
| 0.305481
| 0.859375
| 1.53125
| 2.1875
| 32.197274
| 9.934937
| 2.448802
| -2.324059
| 2.29894
| -2.617294
| 7.846724
| -0.146325
| 3.820348
| 1.733205
| 2,202.556283
| 47.153243
| 35.043527
| 35.860024
| 30.215763
| 20.48703
| 21.805962
| 16.076734
| 17.50936
| 11.505562
| 12.945448
| 7.674808
| 9.070837
| -6.18
| 40,056,772,405,413.36
| 48.845273
| 20.999372
| 11.491857
| 367.025931
| 72.634045
| 47.026517
| 0
| 47.257438
| 0
| 5.969305
| 47.359733
| 0
| 0
| 0
| 27.192033
| 23.614092
| 36.756897
| 60.394273
| 72.89237
| 74.929237
| 0
| 47.101408
| 11.835812
| 99.939436
| 31.994005
| 23.762553
| 0
| 5.749512
| 37.21752
| 0
| 5.749512
| 0
| 173.305149
| 60.371225
| 11.835812
| 45.597128
| 23.225061
| 0
| 10.902925
| 0
| 375.09
| 175.577572
| 72.89237
| 0
| 27.241848
| 6.420822
| 4.89991
| 25.122838
| 13.847474
| 0
| 42.201499
| 0
| 14.547193
| 0
| 126.947143
| 68.321352
| 0.219585
| -12.863376
| -6.275913
| -4.744558
| 1.643972
| -2.40651
| 0.564103
| 64
| 13
| 24
| 0
| 3
| 3
| 1
| 1
| 2
| 14
| 13
| 25
| 7
| 0
| 1
| 1
| 5
| -5.3209
| 220.705
| 1
| 3
| 3
| 0
| 0
| 1
| 1
| 1
| 1
| 1
| 9
| 8
| 0
| 0
| 0
| 1
| 8
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC(C)C1C(=O)NCC(=O)NC2CS(=O)C3=C(CC(C(=O)NCC(=O)N1)NC(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(=O)O)O)C(C)C(CO)O)C5=C(N3)C=C(C=C5)O
|
2,275
| 5.485126
| 5.485126
| 0.314767
| 0.314767
| 0.691769
| 181.239
| 166.119
| 181.121512
| 72
| 0
| 0.29181
| -0.428579
| 0.428579
| 0.29181
| 1.461538
| 2.230769
| 3
| 16.359767
| 10.228797
| 2.169529
| -2.153968
| 2.170977
| -2.254729
| 5.210791
| 0.297602
| 2.366272
| 2.143968
| 269.549963
| 9.259149
| 7.91556
| 7.91556
| 6.292025
| 4.757034
| 4.757034
| 3.356235
| 3.356235
| 2.561932
| 2.561932
| 1.745667
| 1.745667
| -1.03
| 1,287.251932
| 8.56303
| 3.376765
| 1.672898
| 77.728926
| 15.050728
| 5.760247
| 0
| 0
| 6.014659
| 0
| 0
| 0
| 4.983979
| 0
| 6.923737
| 6.544756
| 25.931156
| 5.693928
| 4.417151
| 6.014659
| 0
| 9.883888
| 0
| 19.76538
| 25.367937
| 11.454175
| 0
| 0
| 5.733667
| 6.014659
| 0
| 0
| 29.518157
| 12.841643
| 0
| 18.377913
| 4.417151
| 0
| 0
| 0
| 55.29
| 0
| 0
| 0
| 0
| 6.014659
| 43.930088
| 0
| 0
| 0
| 16.807625
| 10.150818
| 5.31876
| 0
| 6.56061
| 0
| 6.534616
| 0.980046
| 0.314767
| 1.900046
| 5.391153
| 0
| 0.666667
| 13
| 2
| 4
| 0
| 1
| 1
| 0
| 1
| 1
| 4
| 1
| 4
| 1
| 0
| 0
| 0
| 2
| 0.6773
| 50.4374
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CCN1CCC2=C(CC1)OC(=N2)N
|
2,276
| 11.890609
| 11.890609
| 0.031893
| -0.902093
| 0.392274
| 289.243
| 278.155
| 289.058637
| 108
| 0
| 0.346812
| -0.507053
| 0.507053
| 0.346812
| 1.190476
| 1.952381
| 2.666667
| 16.949131
| 10.171679
| 2.126113
| -2.068731
| 2.198769
| -2.08658
| 5.932995
| -0.762532
| 2.456637
| 2.090911
| 670.018738
| 15.242276
| 10.761578
| 10.761578
| 10.058551
| 5.924648
| 5.924648
| 4.051117
| 4.051117
| 2.569585
| 2.569585
| 1.63427
| 1.63427
| -3.09
| 52,513.065108
| 14.321871
| 6.376012
| 3.934603
| 119.008242
| 14.680979
| 23.669357
| 0
| 0
| 5.086619
| 5.969305
| 0
| 4.794537
| 0
| 10.114318
| 24.265468
| 29.82892
| 0
| 0
| 24.562135
| 5.969305
| 0
| 0
| 0
| 6.606882
| 0
| 69.772158
| 0
| 11.499024
| 4.736863
| 0
| 11.499024
| 0
| 16.162452
| 11.444471
| 10.114318
| 15.92144
| 48.530937
| 0
| 0
| 0
| 98.9
| 11.055924
| 20.015383
| 0
| 23.669357
| 5.563451
| 0
| 24.265468
| 24.265468
| 0
| 4.837589
| 4.736863
| 5.104385
| 0
| 26.251955
| 18.788948
| 0.512711
| -0.705106
| 12.121533
| 0
| -0.241094
| 0
| 0.071429
| 21
| 1
| 7
| 0
| 0
| 0
| 2
| 0
| 2
| 6
| 1
| 7
| 5
| 0
| 0
| 0
| 2
| 2.3197
| 71.2907
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 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
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C(C(=C1)C(=O)OC2=CC=CC(=C2)CO[N+](=O)[O-])O
|
2,277
| 13.026161
| 13.026161
| 0.040965
| -1.010808
| 0.202219
| 470.705
| 432.401
| 470.238533
| 176
| 0
| 0.325727
| -0.479717
| 0.479717
| 0.325727
| 1.129032
| 1.806452
| 2.354839
| 32.166391
| 10.009209
| 2.260505
| -2.275768
| 2.075473
| -2.546683
| 7.981006
| -0.141719
| 2.749094
| 2.861506
| 648.903001
| 23.225404
| 18.712666
| 20.423589
| 14.777295
| 10.672334
| 12.698637
| 8.032855
| 9.383602
| 5.090016
| 6.202984
| 3.052856
| 3.65336
| -1.26
| 4,221,321.576081
| 27.773625
| 15.527298
| 11.249689
| 195.655409
| 26.790561
| 6.041841
| 0
| 5.90718
| 0
| 5.969305
| 4.794537
| 4.794537
| 24.390674
| 0
| 44.17931
| 36.331624
| 30.926048
| 6.041841
| 14.695602
| 36.267159
| 0
| 15.950366
| 11.651574
| 50.856481
| 30.850989
| 35.895287
| 0
| 0
| 21.684033
| 0
| 0
| 24.390674
| 72.001365
| 16.009896
| 5.917906
| 25.831748
| 30.331835
| 0
| 0
| 0
| 116.48
| 18.052987
| 14.695602
| 0
| 17.990861
| 43.354769
| 5.563451
| 0
| 11.761885
| 36.587605
| 42.426629
| 5.733667
| 0
| 5.784584
| 24.608314
| 19.012109
| 6.981488
| 0.276865
| 8.359479
| 2.777553
| 5.421829
| 0
| 0.636364
| 31
| 6
| 7
| 0
| 0
| 0
| 1
| 0
| 1
| 7
| 6
| 9
| 16
| 0
| 0
| 0
| 1
| 1.3811
| 132.9593
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)C(CNC(CC1=CC=CC=C1)C(=O)NC(CCSC)C(=O)O)NCC(CS)N
|
2,278
| 12.726491
| 12.726491
| 0.163818
| -0.365833
| 0.136451
| 348.37
| 332.242
| 348.14361
| 128
| 0
| 0.270253
| -0.335026
| 0.335026
| 0.270253
| 0.807692
| 1.230769
| 1.615385
| 16.140566
| 10.165813
| 2.187255
| -1.921302
| 2.174671
| -2.456781
| 6.074239
| -0.11457
| 3.227755
| 1.745834
| 1,122.189983
| 18.421921
| 13.576178
| 13.576178
| 12.418724
| 7.72932
| 7.72932
| 5.874485
| 5.874485
| 4.060578
| 4.060578
| 2.705594
| 2.705594
| -4.01
| 1,203,597.679459
| 15.513779
| 5.517363
| 2.473068
| 146.016275
| 9.967957
| 0
| 11.648809
| 0
| 17.454485
| 0
| 27.080439
| 9.967957
| 0
| 0
| 0
| 36.398202
| 0
| 33.193706
| 15.613104
| 39.521287
| 0
| 19.935914
| 11.467335
| 0
| 0
| 59.173914
| 0
| 0
| 22.285902
| 0
| 0
| 0
| 37.390399
| 0
| 0
| 27.570249
| 36.398202
| 0
| 22.066803
| 0
| 177.65
| 0
| 4.794537
| 0
| 29.103294
| 33.193706
| 0
| 0
| 36.398202
| 0
| 19.935914
| 22.285902
| 0
| 0
| 27.284833
| 11.195107
| 15.079263
| 0.347815
| 10.426315
| 0
| 0
| 0
| 0
| 26
| 10
| 9
| 0
| 0
| 0
| 2
| 2
| 4
| 3
| 6
| 9
| 4
| 0
| 0
| 0
| 4
| -2.401
| 96.0635
| 0
| 0
| 0
| 0
| 0
| 4
| 2
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 2
| 4
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC2=C(C=C1C(=[NH2+])N)NC(=N2)C(=O)C3=NC4=C(N3)C=C(C=C4)C(=[NH2+])N
|
2,279
| 12.7018
| 12.7018
| 0.062096
| -0.397083
| 0.184741
| 346.354
| 332.242
| 346.129057
| 128
| 0
| 0.262943
| -0.383681
| 0.383681
| 0.262943
| 0.807692
| 1.230769
| 1.615385
| 16.140566
| 10.165813
| 2.182305
| -1.957081
| 2.177463
| -2.09984
| 6.075989
| 0.101755
| 3.227755
| 1.745834
| 1,122.189983
| 18.421921
| 13.421478
| 13.421478
| 12.418724
| 7.651969
| 7.651969
| 5.791151
| 5.791151
| 4.015919
| 4.015919
| 2.681538
| 2.681538
| -4.01
| 1,203,597.679459
| 15.513779
| 5.517363
| 2.473068
| 146.016275
| 21.435292
| 11.67124
| 11.648809
| 0
| 5.783245
| 0
| 15.613104
| 9.967957
| 0
| 0
| 0
| 36.398202
| 11.126903
| 22.066803
| 4.794537
| 39.521287
| 10.818567
| 19.935914
| 11.467335
| 0
| 0
| 59.173914
| 0
| 0
| 11.467335
| 0
| 0
| 0
| 37.390399
| 0
| 10.818567
| 27.570249
| 36.398202
| 0
| 22.066803
| 0
| 174.17
| 5.783245
| 4.794537
| 0
| 23.320049
| 33.193706
| 0
| 0
| 36.398202
| 0
| 19.935914
| 22.285902
| 0
| 0
| 27.12377
| 14.966525
| 14.445482
| -0.259147
| 10.056703
| 0
| 0
| 0
| 0
| 26
| 8
| 9
| 0
| 0
| 0
| 2
| 2
| 4
| 5
| 6
| 9
| 4
| 0
| 0
| 0
| 4
| 1.23834
| 97.6521
| 0
| 0
| 0
| 2
| 0
| 4
| 2
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 4
| 2
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC2=C(C=C1C(=N)N)NC(=N2)C(=O)C3=NC4=C(N3)C=C(C=C4)C(=N)N
|
2,280
| 12.833097
| 12.833097
| 0.121819
| -1.183195
| 0.346579
| 465.528
| 438.312
| 465.156971
| 174
| 0
| 0.510856
| -0.434504
| 0.510856
| 0.434504
| 1.21875
| 1.875
| 2.5
| 32.166907
| 9.952993
| 2.64337
| -2.438205
| 2.507503
| -2.708311
| 8.013161
| -0.180344
| 2.992653
| 1.634198
| 894.639284
| 23.629028
| 18.27116
| 19.087656
| 15.062586
| 10.212638
| 11.092291
| 7.939902
| 9.710787
| 5.20969
| 6.781221
| 3.720698
| 5.341503
| -2.79
| 8,328,829.125161
| 23.864382
| 9.371134
| 4.678332
| 189.653293
| 30.160955
| 23.499395
| 0
| 18.104386
| 0
| 12.124671
| 9.589074
| 9.589074
| 0
| 11.761885
| 30.331835
| 26.334663
| 11.67076
| 6.606882
| 33.388738
| 35.700915
| 0
| 10.216698
| 5.733667
| 62.231393
| 6.606882
| 35.895287
| 0
| 0
| 11.050456
| 4.794537
| 0
| 11.761885
| 63.940426
| 28.5942
| 0
| 39.300241
| 30.331835
| 0
| 0
| 0
| 137.26
| 58.475475
| 19.178149
| 0
| 6.606882
| 5.563451
| 0
| 23.585532
| 45.03668
| 6.066367
| 10.053652
| 15.207393
| 14.041849
| 1.380791
| 51.026886
| 2.258589
| 6.653255
| -1.584626
| 6.209781
| -2.138481
| 6.735289
| 0
| 0.52381
| 32
| 3
| 10
| 0
| 2
| 2
| 1
| 0
| 1
| 9
| 2
| 11
| 7
| 0
| 2
| 2
| 3
| 1.2958
| 115.0541
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 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
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCOC(=O)OC(C)OC(=O)C1C(SC2N1C(=O)C2NC(=O)C(C3=CC=CC=C3)N)(C)C
|
2,281
| 14.696401
| 14.696401
| 0.001171
| -1.999325
| 0.034288
| 1,422.72
| 1,318.896
| 1,421.748941
| 554
| 0
| 0.305481
| -0.481229
| 0.481229
| 0.305481
| 0.62
| 1.17
| 1.73
| 32.16658
| 9.959162
| 2.396492
| -2.294046
| 2.246034
| -2.608111
| 8.139867
| -0.141667
| 1.791991
| 1.662168
| 3,159.896757
| 74.33683
| 58.151608
| 58.968104
| 47.386905
| 34.101718
| 35.087316
| 25.9571
| 26.997384
| 17.482546
| 18.638291
| 10.854304
| 12.035377
| -9.05
| 370,506,747,993,559,300,000,000
| 83.37032
| 42.144461
| 27.578991
| 585.643709
| 90.88271
| 66.460249
| 0
| 70.886157
| 0
| 11.938611
| 72.115925
| 4.983979
| 0
| 11.761885
| 104.984198
| 80.725583
| 43.450846
| 30.254521
| 77.336575
| 99.630369
| 0
| 68.452632
| 45.865031
| 224.204312
| 18.842366
| 54.113378
| 0
| 0
| 75.685677
| 0
| 0
| 11.761885
| 199.393953
| 79.965164
| 23.671624
| 150.117958
| 47.848404
| 0
| 0
| 0
| 530.87
| 186.804115
| 77.336575
| 0
| 82.333739
| 34.895593
| 6.420822
| 24.286049
| 58.026784
| 27.694949
| 73.445036
| 17.201002
| 0
| 1.362321
| 205.619615
| 48.940551
| 18.738385
| -15.060417
| -8.057494
| 0.572578
| 14.384462
| 0
| 0.636364
| 100
| 20
| 33
| 0
| 2
| 2
| 1
| 1
| 2
| 19
| 17
| 34
| 35
| 0
| 1
| 1
| 4
| -1.6776
| 369.3042
| 2
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 2
| 2
| 14
| 12
| 0
| 0
| 1
| 2
| 12
| 3
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 12
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN)CCCCNC(=O)C(C(C)CC)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C2CSC(=N2)C(C(C)CC)N)CC(=O)N)CC(=O)O)CC3=CN=CN3)CC4=CC=CC=C4
|
2,282
| 10.527247
| 10.527247
| 0.053703
| -0.837593
| 0.802632
| 213.664
| 201.568
| 213.055656
| 76
| 0
| 0.303512
| -0.481214
| 0.481214
| 0.303512
| 1.428571
| 2
| 2.428571
| 35.495691
| 9.960079
| 2.127432
| -2.117136
| 2.199298
| -2.156312
| 6.30087
| -0.13694
| 2.152663
| 2.782977
| 310.402966
| 10.552042
| 7.611742
| 8.36767
| 6.630229
| 4.305054
| 4.683018
| 3.08204
| 3.518475
| 2.046947
| 2.298924
| 1.282999
| 1.408987
| -1.06
| 1,291.597725
| 11.01728
| 4.979803
| 3.013215
| 87.490084
| 10.840195
| 0
| 0
| 0
| 0
| 5.969305
| 4.794537
| 0
| 0
| 0
| 23.733674
| 24.240942
| 10.940539
| 6.420822
| 9.901065
| 17.570245
| 0
| 0
| 5.733667
| 12.338728
| 6.544756
| 34.851553
| 0
| 0
| 5.733667
| 0
| 0
| 11.60094
| 17.620589
| 4.794537
| 0
| 17.902179
| 24.265468
| 5.022633
| 0
| 0
| 63.32
| 5.969305
| 4.794537
| 0
| 12.338728
| 11.56739
| 5.563451
| 0
| 12.132734
| 12.132734
| 0
| 22.441135
| 0
| 5.717707
| 10.527247
| 9.28804
| 6.410837
| -0.972068
| 7.091665
| 0.053703
| 0.327314
| 0
| 0.3
| 14
| 3
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 2
| 4
| 4
| 0
| 0
| 0
| 1
| 1.857
| 55.5002
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CC=C1C(CC(=O)O)CN)Cl
|
2,283
| 9.950401
| 9.950401
| 0.121204
| -1.241803
| 0.657888
| 152.149
| 144.085
| 152.047344
| 58
| 0
| 0.505598
| -0.449709
| 0.505598
| 0.449709
| 1.363636
| 2
| 2.545455
| 16.654291
| 10.223887
| 1.953424
| -1.979178
| 1.992669
| -1.988912
| 5.563074
| 0.085364
| 2.029239
| 2.453019
| 230.352303
| 8.104448
| 5.857568
| 5.857568
| 5.287694
| 3.184767
| 3.184767
| 2.040181
| 2.040181
| 1.205135
| 1.205135
| 0.719307
| 0.719307
| -1.51
| 349.029098
| 7.595374
| 3.607707
| 2.708676
| 64.230588
| 9.84339
| 6.606882
| 0
| 0
| 0
| 6.155366
| 0
| 4.794537
| 0
| 0
| 30.331835
| 5.563451
| 0
| 0
| 14.637928
| 6.155366
| 0
| 0
| 0
| 6.606882
| 0
| 35.895287
| 0
| 0
| 0
| 4.794537
| 0
| 0
| 11.261893
| 11.343745
| 0
| 5.563451
| 30.331835
| 0
| 0
| 0
| 46.53
| 6.155366
| 4.794537
| 0
| 6.606882
| 0
| 5.563451
| 0
| 0
| 30.331835
| 4.736863
| 5.106527
| 4.344537
| 0
| 9.950401
| 8.152571
| 0.856389
| 0
| 9.150034
| -1.241803
| 0.121204
| 0
| 0.125
| 11
| 1
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 1
| 3
| 2
| 0
| 0
| 0
| 1
| 1.8812
| 39.2558
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C(C=C1)COC(=O)O
|
2,284
| 5.718539
| 5.718539
| 0.087037
| -0.087037
| 0.689246
| 340.419
| 316.227
| 340.167459
| 132
| 0
| 0.118959
| -0.490796
| 0.490796
| 0.118959
| 0.76
| 1.12
| 1.44
| 16.608276
| 9.779995
| 2.253393
| -2.262308
| 2.331637
| -2.184393
| 5.414093
| 0.262568
| 3.538518
| 1.412414
| 636.180838
| 17.27781
| 14.734923
| 14.734923
| 12.109323
| 8.810081
| 8.810081
| 7.206447
| 7.206447
| 4.828531
| 4.828531
| 2.809197
| 2.809197
| -2.04
| 1,360,885.744237
| 16.429607
| 6.695184
| 4.14184
| 148.215495
| 18.947452
| 36.92072
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 38.112943
| 35.392371
| 5.41499
| 13.213764
| 18.947452
| 0
| 0
| 0
| 0
| 31.470398
| 26.427528
| 59.65784
| 0
| 11.499024
| 9.473726
| 0
| 11.499024
| 0
| 38.635461
| 14.888716
| 0
| 24.974377
| 48.530937
| 0
| 0
| 0
| 43.52
| 0
| 0
| 0
| 17.622923
| 13.213764
| 24.712788
| 11.126903
| 0
| 24.265468
| 38.112943
| 18.947452
| 21.771647
| 0
| 0
| 0
| 2.417724
| 1.779802
| 16.684574
| 0.561719
| 7.367867
| 0
| 0.428571
| 25
| 0
| 4
| 0
| 2
| 2
| 2
| 0
| 2
| 4
| 0
| 4
| 8
| 0
| 2
| 2
| 4
| 3.5677
| 95.482
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 2
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C)(C1=CC=C(C=C1)OCC2CO2)C3=CC=C(C=C3)OCC4CO4
|
2,285
| 13.491659
| 13.491659
| 0.004924
| -1.799039
| 0.298341
| 622.84
| 564.376
| 622.408083
| 252
| 0
| 0.373483
| -0.489861
| 0.489861
| 0.373483
| 1.045455
| 1.681818
| 2.25
| 16.637985
| 9.759592
| 2.51281
| -2.490316
| 2.411595
| -2.587351
| 5.8661
| -0.328248
| 2.960118
| 2.521614
| 1,062.417306
| 33.515779
| 28.559264
| 28.559264
| 20.464358
| 15.930068
| 15.930068
| 13.562945
| 13.562945
| 9.496596
| 9.496596
| 6.539504
| 6.539504
| -2.01
| 1,221,334,618.894669
| 38.173925
| 16.521045
| 9.501375
| 264.169847
| 39.373561
| 12.207933
| 5.787111
| 5.759165
| 0
| 5.969305
| 0
| 4.794537
| 0
| 0
| 83.91645
| 38.180128
| 37.202243
| 31.525663
| 44.168099
| 5.969305
| 0
| 0
| 35.507436
| 117.566188
| 14.219595
| 47.285474
| 0
| 0
| 0
| 0
| 0
| 0
| 83.025919
| 23.741989
| 35.507436
| 75.155278
| 47.285474
| 0
| 0
| 0
| 134.91
| 60.216027
| 25.220647
| 0
| 35.851611
| 6.420822
| 11.146209
| 14.219595
| 25.999515
| 66.694221
| 0
| 18.947452
| 23.386553
| 0
| 13.491659
| 45.029059
| 1.783463
| -4.490873
| 0
| 4.851959
| 16.990958
| 2.873889
| 0.742857
| 44
| 4
| 9
| 0
| 2
| 2
| 0
| 0
| 0
| 9
| 4
| 9
| 7
| 0
| 1
| 1
| 2
| 4.6927
| 170.1582
| 0
| 4
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)O)O)O)OC)C
|
2,286
| 11.461277
| 11.461277
| 0.003845
| -0.809758
| 0.590936
| 270.24
| 260.16
| 270.052823
| 100
| 0
| 0.227314
| -0.506893
| 0.506893
| 0.227314
| 0.85
| 1.55
| 2.25
| 16.350312
| 10.052965
| 2.220956
| -2.117177
| 2.435328
| -2.009007
| 5.786113
| 0.392942
| 2.448693
| 2.336656
| 804.654122
| 14.275656
| 10.199589
| 10.199589
| 9.575387
| 5.848577
| 5.848577
| 4.306969
| 4.306969
| 3.005262
| 3.005262
| 2.028365
| 2.028365
| -2.95
| 42,910.892908
| 12.102762
| 4.307802
| 1.763043
| 112.873657
| 19.736733
| 22.833458
| 5.749512
| 11.178302
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 30.331835
| 0
| 17.696186
| 0
| 19.736733
| 0
| 0
| 0
| 0
| 0
| 0
| 52.687897
| 0
| 39.895933
| 5.42879
| 0
| 17.248535
| 0
| 15.319582
| 0
| 0
| 0
| 51.676258
| 0
| 22.647398
| 0
| 90.9
| 16.927814
| 20.114119
| 0
| 17.073211
| 11.323699
| 6.066367
| 6.066367
| 24.265468
| 6.066367
| 0
| 4.417151
| 5.514213
| 0
| 11.461277
| 29.087562
| -0.15754
| -1.425029
| 11.35285
| 0
| 0
| 0
| 0
| 20
| 3
| 5
| 1
| 1
| 2
| 1
| 0
| 1
| 5
| 3
| 5
| 1
| 0
| 0
| 0
| 3
| 2.5284
| 72.0304
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC=C(C=C1)C2=CC(=C3C(=CC(=O)C(=C3O)O)O2)O
|
2,287
| 11.716201
| 11.716201
| 0.062159
| -1.178932
| 0.25124
| 470.477
| 448.301
| 470.136553
| 176
| 0
| 0.134764
| -0.507967
| 0.507967
| 0.134764
| 0.542857
| 1.114286
| 1.771429
| 16.496733
| 9.798933
| 2.46549
| -2.269117
| 2.599673
| -2.148155
| 5.64512
| 0.157064
| 3.151118
| 1.672679
| 1,444.115723
| 24.429992
| 18.329134
| 18.329134
| 16.812571
| 11.166912
| 11.166912
| 9.036302
| 9.036302
| 6.95573
| 6.95573
| 5.516056
| 5.516056
| -4.36
| 115,018,280.970364
| 21.191894
| 7.578404
| 3.236877
| 199.92974
| 35.376027
| 40.601037
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 24.265468
| 58.652008
| 29.177543
| 12.021872
| 35.376027
| 0
| 0
| 0
| 0
| 24.043745
| 0
| 106.177114
| 0
| 34.497071
| 4.736863
| 0
| 34.497071
| 0
| 30.639164
| 0
| 0
| 57.424454
| 72.796405
| 0
| 0
| 0
| 130.61
| 24.043745
| 30.639164
| 0
| 28.747559
| 33.566769
| 5.563451
| 30.331835
| 42.464569
| 0
| 0
| 4.736863
| 6.286134
| 0
| 0
| 63.345856
| 3.458933
| -1.146098
| 18.681452
| -1.792943
| 0
| 0
| 0.142857
| 35
| 6
| 7
| 1
| 1
| 2
| 4
| 0
| 4
| 7
| 6
| 7
| 2
| 0
| 0
| 0
| 6
| 4.6591
| 126.1068
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 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
| 5
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=CC=C1C2C(C3=C4C(C(OC4=CC(=C3)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)O)O
|
2,288
| 13.031054
| 13.031054
| 0.00149
| -1.510764
| 0.167716
| 550.52
| 524.312
| 550.158745
| 208
| 0
| 0.338251
| -0.507966
| 0.507966
| 0.338251
| 0.85
| 1.525
| 2.175
| 16.544983
| 9.948109
| 2.311125
| -2.258957
| 2.3463
| -2.488784
| 6.18166
| 0.019074
| 3.12458
| 1.553985
| 1,445.407148
| 28.973963
| 20.95659
| 20.95659
| 19.061458
| 12.240053
| 12.240053
| 9.140415
| 9.140415
| 6.419048
| 6.419048
| 4.417807
| 4.417807
| -5.1
| 610,350,277.389736
| 27.921992
| 11.742698
| 5.967791
| 227.019708
| 40.903077
| 34.665465
| 0
| 5.783245
| 5.90718
| 11.938611
| 9.589074
| 9.589074
| 0
| 0
| 6.066367
| 67.917336
| 12.108208
| 22.732195
| 49.447649
| 23.629035
| 0
| 10.633577
| 0
| 24.98745
| 13.089513
| 82.414561
| 0
| 22.998047
| 10.633577
| 0
| 22.998047
| 0
| 74.396992
| 4.736863
| 0
| 59.837049
| 54.597304
| 0
| 0
| 0
| 202.72
| 69.713732
| 44.710786
| 0
| 23.421171
| 19.3864
| 24.265468
| 30.331835
| 0
| 0
| 10.633577
| 4.736863
| 5.632036
| 0
| 50.295779
| 55.972219
| -1.914036
| -6.42011
| 10.134668
| 0.22914
| 0.903638
| 0
| 0.214286
| 40
| 7
| 12
| 0
| 1
| 1
| 3
| 0
| 3
| 10
| 7
| 12
| 7
| 0
| 1
| 1
| 4
| 2.1456
| 138.9384
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 4
| 1
| 1
| 4
| 3
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CC(C(CNC1)NC(=O)C2=CC=C(C=C2)O)OC(=O)C3=CC(=C(C(=C3)O)C(=O)C4=C(C=CC=C4O)C(=O)O)O
|
2,289
| 16.121173
| 16.121173
| 0.102663
| -2.74633
| 0.06562
| 1,465.27
| 1,389.67
| 1,463.425114
| 548
| 0
| 0.330441
| -0.50781
| 0.50781
| 0.330441
| 0.715686
| 1.323529
| 1.921569
| 35.496793
| 9.824506
| 2.551871
| -2.486532
| 2.499393
| -2.693722
| 6.321606
| -0.347138
| 0.773174
| 1.260464
| 4,127.214442
| 74.461915
| 54.69439
| 56.206248
| 47.995477
| 31.726913
| 32.482842
| 25.846086
| 26.660486
| 18.020571
| 18.61131
| 12.44483
| 12.899946
| -9.24
| 337,095,660,152,728,100,000,000,000
| 75.424659
| 29.988877
| 15.420695
| 588.613909
| 133.277834
| 101.684528
| 23.830891
| 59.176908
| 0
| 5.969305
| 33.56176
| 4.794537
| 0
| 0
| 55.248455
| 110.084984
| 29.177543
| 34.653736
| 122.949277
| 70.521443
| 0
| 37.21752
| 17.385241
| 155.884154
| 13.654554
| 116.725296
| 0
| 57.122998
| 62.895444
| 0
| 45.996095
| 23.20188
| 195.739204
| 52.566886
| 5.917906
| 105.108126
| 78.862772
| 10.045267
| 11.126903
| 0
| 550.72
| 243.217851
| 75.34995
| 19.178149
| 39.801227
| 0
| 60.663671
| 39.094248
| 0
| 13.847474
| 37.21752
| 63.090392
| 37.706212
| 14.196649
| 118.438193
| 140.155268
| 7.320328
| -19.082555
| -0.902794
| -18.839935
| 5.098436
| 1.465753
| 0.424242
| 102
| 22
| 34
| 0
| 7
| 7
| 5
| 0
| 5
| 26
| 20
| 36
| 13
| 0
| 2
| 2
| 12
| -0.5738
| 350.4535
| 1
| 7
| 5
| 0
| 0
| 0
| 0
| 3
| 1
| 1
| 8
| 7
| 0
| 0
| 0
| 0
| 7
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 15
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1C(C(CC(O1)OC2C3C(=O)NC(C4=C(C(=CC(=C4)O)O)C5=C(C=CC(=C5)C(C(=O)N3)NC(=O)C6C7=CC(=C(C(=C7)OC8=C(C=C2C=C8)Cl)OC9C(C(C(C(O9)CO)O)O)O)OC1=C(C=C(C=C1)C(C(C(=O)NC(C(=O)N6)CC(=O)N)NC(=O)C(CC(C)C)NC)O)Cl)O)C(=O)O)(C)N)(O)O
|
2,290
| 9.766605
| 9.766605
| 0.226752
| -0.497726
| 0.626294
| 209.289
| 190.137
| 209.141579
| 84
| 0
| 0.115098
| -0.507967
| 0.507967
| 0.115098
| 1.266667
| 1.933333
| 2.533333
| 16.267851
| 10.102261
| 2.053693
| -2.114145
| 2.153284
| -2.218464
| 5.268191
| 0.174474
| 2.249815
| 2.329934
| 271.455538
| 11.096012
| 9.109606
| 9.109606
| 7.236382
| 5.41431
| 5.41431
| 3.665008
| 3.665008
| 2.322655
| 2.322655
| 1.354879
| 1.354879
| -1.06
| 2,492.794485
| 12.011736
| 6.428596
| 4.317268
| 90.759385
| 15.529843
| 5.749512
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 25.477293
| 30.661764
| 6.544756
| 6.103966
| 10.213055
| 0
| 0
| 5.316789
| 0
| 25.869347
| 13.089513
| 29.82892
| 0
| 5.749512
| 5.316789
| 0
| 5.749512
| 0
| 23.302568
| 0
| 0
| 31.432798
| 24.265468
| 0
| 0
| 0
| 52.49
| 6.103966
| 5.106527
| 0
| 5.749512
| 6.544756
| 24.949851
| 0
| 24.265468
| 0
| 12.240526
| 5.106527
| 0
| 0
| 0
| 22.040509
| 0.830369
| 0.226752
| 6.650986
| 1.784618
| 3.633432
| 0
| 0.5
| 15
| 3
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 3
| 3
| 6
| 0
| 0
| 0
| 1
| 1.8153
| 60.8443
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
CCCCNCC(C1=CC=C(C=C1)O)O
|
2,291
| 12.561189
| 12.561189
| 0.109288
| -0.866802
| 0.066431
| 764.69
| 724.37
| 764.227612
| 294
| 0
| 0.32793
| -0.487864
| 0.487864
| 0.32793
| 0.407407
| 0.666667
| 0.925926
| 16.714777
| 10.222438
| 2.228046
| -2.256625
| 2.29864
| -2.369025
| 5.836039
| -0.167308
| 3.089875
| 2.197278
| 1,426.973165
| 39.881894
| 29.932766
| 29.932766
| 25.742999
| 15.842025
| 15.842025
| 10.424963
| 10.424963
| 6.218599
| 6.218599
| 3.955263
| 3.955263
| -6.6
| 204,622,050,721.2508
| 43.563582
| 23.793108
| 18.058284
| 308.46452
| 57.168449
| 50.891813
| 0
| 27.171769
| 0
| 47.754442
| 38.356297
| 0
| 0
| 0
| 24.265468
| 24.265468
| 27.694949
| 11.374773
| 85.724927
| 59.129215
| 0
| 0
| 0
| 27.694949
| 76.364378
| 48.530937
| 0
| 11.499024
| 19.273545
| 11.374773
| 11.499024
| 0
| 114.319001
| 76.251201
| 0
| 27.694949
| 48.530937
| 0
| 0
| 0
| 235.34
| 101.105237
| 38.356297
| 0
| 36.08756
| 0
| 27.694949
| 9.799819
| 48.530937
| 0
| 18.947452
| 28.421178
| 50.037772
| 0
| 96.973639
| 0
| 0.495329
| -5.786356
| 12.670609
| 0
| -0.390993
| 0
| 0.411765
| 54
| 0
| 20
| 0
| 0
| 0
| 2
| 0
| 2
| 20
| 0
| 20
| 23
| 0
| 0
| 0
| 2
| 1.0124
| 179.2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 8
| 8
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 8
| 10
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
CC(=O)OCOC(=O)CN(CC(=O)OCOC(=O)C)C1=CC=CC=C1OCCOC2=CC=CC=C2N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C
|
2,292
| 11.406389
| 11.406389
| 0.397269
| -1.061597
| 0.600029
| 184.195
| 172.099
| 184.084792
| 72
| 0
| 0.327632
| -0.276823
| 0.327632
| 0.276823
| 1
| 1.384615
| 1.692308
| 16.197515
| 9.792222
| 2.466831
| -2.311684
| 2.279662
| -2.614725
| 6.18584
| -0.144386
| 2.049133
| 3.007364
| 246.562704
| 10.060478
| 7.638958
| 7.638958
| 6.063715
| 4.233693
| 4.233693
| 3.026586
| 3.026586
| 2.530522
| 2.530522
| 1.472098
| 1.472098
| -1.39
| 688.508534
| 9.696133
| 3.159683
| 1.298669
| 75.872305
| 0
| 5.41499
| 0
| 11.814359
| 0
| 6.031115
| 20.222652
| 4.794537
| 0
| 0
| 13.847474
| 12.841643
| 0
| 0
| 14.383612
| 17.845474
| 0
| 10.633577
| 5.41499
| 26.689118
| 0
| 0
| 0
| 0
| 10.633577
| 4.794537
| 0
| 0
| 17.845474
| 9.589074
| 5.41499
| 26.689118
| 0
| 0
| 0
| 0
| 75.27
| 23.260464
| 14.383612
| 0
| 0
| 12.841643
| 0
| 0
| 13.847474
| 0
| 10.633577
| 0
| 0
| 0
| 33.552415
| 4.185278
| -1.061597
| -0.988426
| -0.729144
| 0.794537
| 3.496937
| 0
| 0.625
| 13
| 2
| 5
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 2
| 5
| 2
| 0
| 1
| 1
| 1
| 0.1588
| 44.6964
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CCC1(C(=O)NC(=O)NC1=O)CC
|
2,293
| 11.145755
| 11.145755
| 0.076459
| -0.625405
| 0.477708
| 263.205
| 254.133
| 263.042987
| 98
| 0
| 0.433005
| -0.463156
| 0.463156
| 0.433005
| 1.210526
| 1.842105
| 2.421053
| 16.648562
| 10.323405
| 2.110394
| -1.912642
| 2.182877
| -1.975002
| 5.862084
| -0.401755
| 3.039616
| 2.110303
| 636.19521
| 13.828063
| 9.860805
| 9.860805
| 9.096555
| 5.203799
| 5.203799
| 3.460042
| 3.460042
| 2.21777
| 2.21777
| 1.346883
| 1.346883
| -2.83
| 28,621.025104
| 12.622361
| 5.214011
| 2.890723
| 106.775364
| 13.571165
| 16.443806
| 0
| 5.760247
| 0
| 11.853487
| 10.114318
| 4.794537
| 0
| 0
| 0
| 30.351141
| 0
| 13.176165
| 23.289013
| 24.005528
| 0
| 0
| 0
| 0
| 7.109798
| 51.660529
| 0
| 0
| 0
| 5.884182
| 0
| 0
| 18.002414
| 4.736863
| 10.114318
| 22.075279
| 33.09977
| 0
| 12.15204
| 0
| 95.72
| 10.892616
| 14.908855
| 0
| 11.64443
| 11.520495
| 0
| 37.460939
| 6.066367
| 0
| 4.736863
| 8.834302
| 14.590255
| 0
| 20.938029
| 10.417679
| 0
| -0.127428
| 5.746705
| 3.015765
| 0
| 1.252328
| 0.083333
| 19
| 0
| 7
| 0
| 0
| 0
| 0
| 2
| 2
| 6
| 0
| 7
| 4
| 0
| 0
| 0
| 2
| 2.7378
| 64.3379
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC(=O)C1=CC=C(O1)C=CC2=CC=C(O2)[N+](=O)[O-]
|
2,294
| 13.547975
| 13.547975
| 0.133686
| -0.867662
| 0.353563
| 491.544
| 462.312
| 491.205636
| 188
| 0
| 0.336574
| -0.46558
| 0.46558
| 0.336574
| 1.055556
| 1.75
| 2.416667
| 16.62853
| 9.799856
| 2.392033
| -2.304058
| 2.400451
| -2.336434
| 5.995336
| -0.384484
| 3.296166
| 1.598672
| 1,237.079914
| 25.819262
| 20.523197
| 20.523197
| 17.278096
| 11.766012
| 11.766012
| 9.015747
| 9.015747
| 6.551794
| 6.551794
| 4.889767
| 4.889767
| -3.98
| 126,713,326.430442
| 25.123066
| 10.739455
| 5.30708
| 209.084567
| 14.790515
| 6.103966
| 0
| 0
| 5.687386
| 11.938611
| 15.014228
| 9.589074
| 0
| 0
| 42.464569
| 31.395199
| 43.161082
| 29.097224
| 23.986111
| 17.625997
| 0
| 10.216698
| 0
| 38.834925
| 20.19931
| 98.378813
| 0
| 0
| 5.316789
| 5.687386
| 0
| 0
| 48.065108
| 25.607557
| 10.114318
| 37.313105
| 77.137591
| 0
| 0
| 0
| 111.01
| 22.779828
| 19.703393
| 0
| 22.937562
| 29.923108
| 13.089513
| 30.87235
| 19.913841
| 18.199101
| 22.349432
| 9.473726
| 10.933396
| 0
| 39.478299
| 14.517009
| 2.992464
| -2.047126
| 16.044296
| 0.38822
| 5.60005
| 1.260059
| 0.333333
| 36
| 1
| 9
| 0
| 2
| 2
| 2
| 0
| 2
| 8
| 1
| 9
| 7
| 0
| 1
| 1
| 4
| 3.8203
| 132.6051
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 1
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=C(C(C(=C(N1)C)C(=O)OC2CCN(C2)CC3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC
|
2,295
| 11.829063
| 11.829063
| 0.014706
| -0.427121
| 0.105757
| 1,019.13
| 991.914
| 1,013.774574
| 266
| 0
| 0.210039
| -0.50346
| 0.50346
| 0.210039
| 0.529412
| 0.980392
| 1.529412
| 79.922856
| 10.087431
| 2.193029
| -2.155997
| 2.441657
| -2.183848
| 9.111661
| 0.354359
| 3.083176
| 1.516844
| 2,052.125161
| 36.818898
| 26.14489
| 34.074873
| 24.357815
| 14.99876
| 18.963751
| 11.186541
| 15.458225
| 7.5852
| 10.591961
| 5.039151
| 7.968299
| -3.64
| 116,026,421,744.18608
| 38.587667
| 17.25086
| 9.624216
| 333.098021
| 40.533413
| 17.14359
| 28.747559
| 11.766199
| 0
| 0
| 0
| 0
| 0
| 9.81413
| 6.066367
| 173.629869
| 25.931156
| 22.363598
| 29.899835
| 79.649719
| 0
| 10.633577
| 10.353764
| 25.683286
| 13.089513
| 132.189116
| 0
| 34.497071
| 20.107303
| 0
| 34.497071
| 79.649719
| 33.515622
| 25.683286
| 9.81413
| 22.253806
| 110.474943
| 0
| 0
| 0
| 182.3
| 5.8831
| 30.24024
| 0
| 70.679101
| 53.358448
| 11.126903
| 6.066367
| 36.398202
| 12.132734
| 100.637061
| 9.473726
| 14.327623
| 17.173883
| 23.575531
| 54.680616
| 2.412474
| -0.166669
| 15.204846
| 0.718772
| 0.48959
| 0
| 0.176471
| 51
| 6
| 12
| 0
| 3
| 3
| 4
| 0
| 4
| 12
| 6
| 17
| 2
| 0
| 0
| 0
| 7
| 10.5449
| 209.4666
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CNC(=C(CC2=CC(=C(C(=C2)Br)OC3=C(C(=CC(=C3)CC(=C(NCCC4=CC(=C(C(=C4)Br)O)OC5=C(C=C1C=C5)Br)O)N=O)Br)O)Br)N=O)O
|
2,296
| 11.789207
| 11.789207
| 0.037213
| -0.401683
| 0.105757
| 1,019.13
| 991.914
| 1,013.774574
| 266
| 0
| 0.210039
| -0.50346
| 0.50346
| 0.210039
| 0.568627
| 1.117647
| 1.72549
| 79.922856
| 10.08873
| 2.19485
| -2.152801
| 2.442775
| -2.184355
| 9.111695
| 0.354434
| 3.090983
| 1.505435
| 2,052.125161
| 36.818898
| 26.14489
| 34.074873
| 24.374651
| 15.004743
| 18.969734
| 11.147567
| 15.357913
| 7.636756
| 10.923885
| 5.044171
| 8.009698
| -3.64
| 120,695,802,825.25868
| 38.587667
| 17.25086
| 9.429517
| 333.098021
| 40.533413
| 17.14359
| 28.747559
| 11.766199
| 0
| 0
| 0
| 0
| 0
| 9.81413
| 12.132734
| 167.563502
| 25.931156
| 22.363598
| 29.899835
| 79.649719
| 0
| 10.633577
| 10.353764
| 25.683286
| 13.089513
| 132.189116
| 0
| 34.497071
| 20.107303
| 0
| 34.497071
| 79.649719
| 33.515622
| 25.683286
| 9.81413
| 22.253806
| 110.474943
| 0
| 0
| 0
| 182.3
| 11.766199
| 30.24024
| 0
| 70.545513
| 53.172388
| 5.563451
| 6.066367
| 36.398202
| 12.132734
| 100.637061
| 9.473726
| 14.265177
| 17.21933
| 23.54916
| 54.78744
| 2.365541
| -0.150833
| 15.203662
| 0.699136
| 0.478054
| 0
| 0.176471
| 51
| 6
| 12
| 0
| 5
| 5
| 4
| 0
| 4
| 12
| 6
| 17
| 2
| 0
| 0
| 0
| 9
| 10.5449
| 209.4666
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CNC(=C(CC2=CC(=C(C(=C2)Br)O)OC3=C(C=C(CC(=C(NCCC4=C(C(=C(C=C4)OC5=C(C=C1C=C5)Br)O)Br)O)N=O)C=C3Br)Br)N=O)O
|
2,297
| 13.363488
| 13.363488
| 0.138014
| -0.770973
| 0.213479
| 477.652
| 446.404
| 477.175598
| 174
| 0
| 0.247594
| -0.35738
| 0.35738
| 0.247594
| 1
| 1.71875
| 2.28125
| 32.194552
| 9.84434
| 2.357052
| -2.277207
| 2.30608
| -2.512002
| 8.006774
| -0.140294
| 3.307521
| 2.225253
| 859.391157
| 23.509861
| 18.537979
| 20.170972
| 15.349774
| 10.513911
| 12.379163
| 7.926828
| 10.194775
| 5.057026
| 7.307246
| 3.448964
| 5.442612
| -2.36
| 12,468,029.483058
| 25.896836
| 13.247737
| 7.960547
| 196.878643
| 10.633577
| 6.041841
| 0
| 17.721539
| 0
| 0
| 19.590865
| 5.480097
| 0
| 23.098671
| 50.245677
| 29.348609
| 19.221347
| 16.044991
| 19.590865
| 40.82021
| 0
| 16.113674
| 17.753718
| 36.940138
| 12.800526
| 53.408084
| 0
| 0
| 16.113674
| 0
| 0
| 23.098671
| 41.771159
| 20.804433
| 17.753718
| 25.831748
| 52.053811
| 0
| 0
| 0
| 107.53
| 23.784833
| 19.590865
| 0
| 17.732266
| 18.594497
| 9.772631
| 18.809557
| 16.816882
| 61.692107
| 10.633577
| 0
| 1.024778
| 3.023622
| 38.388744
| 16.728525
| 2.639102
| -2.255635
| 12.532657
| 0.779942
| 3.946044
| 1.525556
| 0.434783
| 32
| 4
| 7
| 0
| 0
| 0
| 1
| 1
| 2
| 6
| 4
| 9
| 12
| 0
| 0
| 0
| 2
| 3.0976
| 127.5506
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 3
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
|
CC(C)CC(C(CSC1=CC=CS1)C(=O)NO)C(=O)NC(CC2=CC=CC=C2)C(=O)NC
|
2,298
| 11.82993
| 11.82993
| 0.018194
| -0.619151
| 0.679624
| 236.658
| 227.586
| 236.035255
| 82
| 0
| 0.251068
| -0.382827
| 0.382827
| 0.251068
| 1.375
| 2.125
| 2.875
| 35.495705
| 9.923549
| 2.369411
| -2.226412
| 2.349029
| -2.313722
| 6.637204
| -0.110914
| 2.600746
| 2.411638
| 568.784848
| 11.447229
| 8.633238
| 9.389167
| 7.609061
| 5.022032
| 5.399996
| 4.012857
| 4.390821
| 3.046373
| 3.406998
| 2.352152
| 2.599279
| -1.55
| 6,845.163935
| 9.660078
| 2.979955
| 0.99757
| 96.880037
| 9.883888
| 10.726214
| 0
| 5.783245
| 5.783245
| 0
| 9.589074
| 0
| 0
| 0
| 11.60094
| 11.984273
| 25.352723
| 5.697039
| 9.589074
| 28.864469
| 0
| 9.883888
| 7.047672
| 6.420822
| 6.544756
| 28.049961
| 0
| 0
| 5.316789
| 0
| 0
| 11.60094
| 22.678346
| 18.263031
| 0
| 21.615368
| 11.22913
| 0
| 5.697039
| 0
| 51.1
| 11.56649
| 9.589074
| 0
| 5.032286
| 11.390967
| 24.092481
| 0
| 11.614772
| 6.196844
| 5.316789
| 11.60094
| 1.709552
| 5.90847
| 23.479953
| 3.110602
| 2.947515
| -1.131929
| 0
| 2.740564
| 0.739561
| 1.77349
| 0.272727
| 16
| 1
| 4
| 1
| 1
| 2
| 0
| 1
| 1
| 4
| 1
| 5
| 0
| 0
| 0
| 0
| 3
| 0.8436
| 59.2302
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1C=C2CCNC3=C(C(=O)C(=O)C1=C23)Cl
|
2,299
| 11.464448
| 11.464448
| 0.203333
| -3.442245
| 0.694701
| 207.254
| 198.182
| 207.0354
| 72
| 0
| 0.200016
| -0.219109
| 0.219109
| 0.200016
| 1.285714
| 1.857143
| 2.357143
| 32.22781
| 10.240272
| 2.080886
| -1.976718
| 2.121193
| -1.94967
| 7.938977
| 0.604386
| 2.15521
| 3.126958
| 477.848438
| 10.604448
| 7.63606
| 8.452557
| 6.559679
| 3.940142
| 5.486462
| 2.789911
| 4.623499
| 1.671245
| 3.094864
| 0.92652
| 1.839106
| -1.6
| 1,215.538618
| 10.480645
| 4.072612
| 2.441662
| 83.219547
| 0
| 0
| 0
| 9.837253
| 0
| 0
| 0
| 8.417797
| 5.261892
| 0
| 17.696186
| 19.056471
| 11.484072
| 10.964705
| 8.417797
| 9.837253
| 5.261892
| 0
| 0
| 11.819221
| 0
| 41.312992
| 0
| 6.069221
| 0
| 0
| 0
| 0
| 8.417797
| 9.837253
| 18.25485
| 5.563451
| 40.645024
| 0
| 0
| 0
| 57.93
| 9.837253
| 8.417797
| 0
| 4.895483
| 0
| 17.047524
| 12.132734
| 18.201955
| 6.923737
| 0
| 5.261892
| 22.928896
| 0
| 0.203333
| 9.119819
| 0.993716
| 0
| 8.116414
| 0.953562
| 1.876505
| -3.442245
| 0.1
| 14
| 0
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 3
| 0
| 4
| 2
| 0
| 0
| 0
| 1
| 1.806
| 53.1178
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CC=C(C=C1)S(=O)(=O)C=CC#N
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.