Unnamed: 0
int64 0
200
| MaxAbsEStateIndex
float64 2.32
15.4
| MaxEStateIndex
float64 2.32
15.4
| MinAbsEStateIndex
float64 0
1.34
| MinEStateIndex
float64 -5.13
1.34
| qed
float64 0.04
0.92
| MolWt
float64 75.1
1.29k
| HeavyAtomMolWt
float64 66
1.19k
| ExactMolWt
float64 75
1.29k
| NumValenceElectrons
int64 30
514
| NumRadicalElectrons
int64 0
1
| MaxPartialCharge
float64 0.01
0.57
⌀ | MinPartialCharge
float64 -0.76
-0.06
⌀ | MaxAbsPartialCharge
float64 0.06
0.76
⌀ | MinAbsPartialCharge
float64 0.01
0.5
⌀ | FpDensityMorgan1
float64 0.52
2
| FpDensityMorgan2
float64 0.89
2.5
| FpDensityMorgan3
float64 1.21
3.19
| BCUT2D_MWHI
float64 14.7
127
⌀ | BCUT2D_MWLOW
float64 9.41
11.4
⌀ | BCUT2D_CHGHI
float64 1.71
3.1
⌀ | BCUT2D_CHGLO
float64 -2.64
-1.78
⌀ | BCUT2D_LOGPHI
float64 1.34
2.9
⌀ | BCUT2D_LOGPLOW
float64 -2.75
-1.61
⌀ | BCUT2D_MRHI
float64 4.43
14.1
⌀ | BCUT2D_MRLOW
float64 -0.87
1.51
⌀ | AvgIpc
float64 1.3
3.9
| BalabanJ
float64 0
5.6
| BertzCT
float64 20.9
2.76k
| Chi0
float64 4.28
66
| Chi0n
float64 2.56
53
| Chi0v
float64 2.56
53
| Chi1
float64 2.27
42.3
| Chi1n
float64 1.03
31.8
| Chi1v
float64 1.03
31.8
| Chi2n
float64 0.51
28.4
| Chi2v
float64 0.51
28.4
| Chi3n
float64 0.14
22.2
| Chi3v
float64 0.14
22.2
| Chi4n
float64 0
17.2
| Chi4v
float64 0
17.2
| HallKierAlpha
float64 -7.61
1.28
| Ipc
float64 9.65
21,889,461,523,632B
| Kappa1
float64 4.23
71.5
| Kappa2
float64 1.54
32.7
| Kappa3
float64 0.83
25.2
| LabuteASA
float64 29.1
524
| PEOE_VSA1
float64 0
124
| PEOE_VSA10
float64 0
110
| PEOE_VSA11
float64 0
43.5
| PEOE_VSA12
float64 0
35.4
| PEOE_VSA13
float64 0
15.9
| PEOE_VSA14
float64 0
154
| PEOE_VSA2
float64 0
38.1
| PEOE_VSA3
float64 0
19.9
| PEOE_VSA4
float64 0
12.6
| PEOE_VSA5
float64 0
23.1
| PEOE_VSA6
float64 0
145
| PEOE_VSA7
float64 0
110
| PEOE_VSA8
float64 0
93.5
| PEOE_VSA9
float64 0
66.6
| SMR_VSA1
float64 0
128
| SMR_VSA10
float64 0
78.6
| SMR_VSA2
float64 0
9.56
| SMR_VSA3
float64 0
40.5
| SMR_VSA4
float64 0
45.3
| SMR_VSA5
float64 0
274
| SMR_VSA6
float64 0
55.7
| SMR_VSA7
float64 0
191
| SMR_VSA8
float64 0
0
| SMR_VSA9
float64 0
51.4
| SlogP_VSA1
float64 0
32.3
| SlogP_VSA10
float64 0
18.3
| SlogP_VSA11
float64 0
34.5
| SlogP_VSA12
float64 0
54.5
| SlogP_VSA2
float64 0
264
| SlogP_VSA3
float64 0
61.8
| SlogP_VSA4
float64 0
47.2
| SlogP_VSA5
float64 0
163
| SlogP_VSA6
float64 0
158
| SlogP_VSA7
float64 0
10.6
| SlogP_VSA8
float64 0
43.6
| SlogP_VSA9
float64 0
0
| TPSA
float64 0
431
| EState_VSA1
float64 0
197
| EState_VSA10
float64 0
80.8
| EState_VSA11
float64 0
4.79
| EState_VSA2
float64 0
70.4
| EState_VSA3
float64 0
63.4
| EState_VSA4
float64 0
92.9
| EState_VSA5
float64 0
107
| EState_VSA6
float64 0
72.8
| EState_VSA7
float64 0
121
| EState_VSA8
float64 0
82.5
| EState_VSA9
float64 0
47.4
| VSA_EState1
float64 0
61.8
| VSA_EState10
float64 -5.13
13.3
| VSA_EState2
float64 0
87.4
| VSA_EState3
float64 0
148
| VSA_EState4
float64 -15.22
23.6
| VSA_EState5
float64 -10.09
8.9
| VSA_EState6
float64 -5.14
45.9
| VSA_EState7
float64 -30.29
34.3
| VSA_EState8
float64 -1.64
19.6
| VSA_EState9
float64 -4.73
9.24
| FractionCSP3
float64 0
1
| HeavyAtomCount
int64 5
90
| NHOHCount
int64 0
15
| NOCount
int64 0
28
| NumAliphaticCarbocycles
int64 0
4
| NumAliphaticHeterocycles
int64 0
5
| NumAliphaticRings
int64 0
9
| NumAromaticCarbocycles
int64 0
6
| NumAromaticHeterocycles
int64 0
4
| NumAromaticRings
int64 0
8
| NumHAcceptors
int64 0
26
| NumHDonors
int64 0
15
| NumHeteroatoms
int64 1
28
| NumRotatableBonds
int64 0
35
| NumSaturatedCarbocycles
int64 0
4
| NumSaturatedHeterocycles
int64 0
5
| NumSaturatedRings
int64 0
8
| RingCount
int64 0
9
| MolLogP
float64 -6.65
11.5
| MolMR
float64 16.9
309
| fr_Al_COO
int64 0
4
| fr_Al_OH
int64 0
13
| fr_Al_OH_noTert
int64 0
13
| fr_ArN
int64 0
2
| fr_Ar_COO
int64 0
2
| fr_Ar_N
int64 0
6
| fr_Ar_NH
int64 0
6
| fr_Ar_OH
int64 0
5
| fr_COO
int64 0
4
| fr_COO2
int64 0
4
| fr_C_O
int64 0
7
| fr_C_O_noCOO
int64 0
6
| fr_C_S
int64 0
0
| fr_HOCCN
int64 0
1
| fr_Imine
int64 0
1
| fr_NH0
int64 0
6
| fr_NH1
int64 0
8
| fr_NH2
int64 0
4
| fr_N_O
int64 0
2
| fr_Ndealkylation1
int64 0
1
| fr_Ndealkylation2
int64 0
1
| fr_Nhpyrrole
int64 0
6
| fr_SH
int64 0
1
| fr_aldehyde
int64 0
1
| fr_alkyl_carbamate
int64 0
1
| fr_alkyl_halide
int64 0
3
| fr_allylic_oxid
int64 0
9
| fr_amide
int64 0
6
| fr_amidine
int64 0
1
| fr_aniline
int64 0
3
| fr_aryl_methyl
int64 0
2
| fr_azide
int64 0
1
| fr_azo
int64 0
0
| fr_barbitur
int64 0
1
| fr_benzene
int64 0
6
| fr_benzodiazepine
int64 0
0
| fr_bicyclic
int64 0
15
| fr_diazo
int64 0
1
| fr_dihydropyridine
int64 0
1
| fr_epoxide
int64 0
1
| fr_ester
int64 0
4
| fr_ether
int64 0
10
| fr_furan
int64 0
1
| fr_guanido
int64 0
1
| fr_halogen
int64 0
3
| fr_hdrzine
int64 0
1
| fr_hdrzone
int64 0
0
| fr_imidazole
int64 0
2
| fr_imide
int64 0
2
| fr_isocyan
int64 0
0
| fr_isothiocyan
int64 0
0
| fr_ketone
int64 0
6
| fr_ketone_Topliss
int64 0
6
| fr_lactam
int64 0
0
| fr_lactone
int64 0
1
| fr_methoxy
int64 0
6
| fr_morpholine
int64 0
1
| fr_nitrile
int64 0
1
| fr_nitro
int64 0
1
| fr_nitro_arom
int64 0
1
| fr_nitro_arom_nonortho
int64 0
1
| fr_nitroso
int64 0
2
| fr_oxazole
int64 0
1
| fr_oxime
int64 0
2
| fr_para_hydroxylation
int64 0
4
| fr_phenol
int64 0
5
| fr_phenol_noOrthoHbond
int64 0
5
| fr_phos_acid
int64 0
1
| fr_phos_ester
int64 0
1
| fr_piperdine
int64 0
3
| fr_piperzine
int64 0
1
| fr_priamide
int64 0
1
| fr_prisulfonamd
int64 0
0
| fr_pyridine
int64 0
2
| fr_quatN
int64 0
1
| fr_sulfide
int64 0
1
| fr_sulfonamd
int64 0
1
| fr_sulfone
int64 0
1
| fr_term_acetylene
int64 0
1
| fr_tetrazole
int64 0
0
| fr_thiazole
int64 0
2
| fr_thiocyan
int64 0
0
| fr_thiophene
int64 0
1
| fr_unbrch_alkane
int64 0
15
| fr_urea
int64 0
1
| SMILE
stringlengths 7
171
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
0
| 11.47431
| 11.47431
| 0.105159
| -0.201923
| 0.746584
| 235.674
| 225.594
| 235.05124
| 82
| 0
| 0.270895
| -0.32602
| 0.32602
| 0.270895
| 1.5625
| 2.375
| 3.1875
| 35.495691
| 10.101022
| 2.349354
| -2.307572
| 2.316717
| -2.416445
| 6.316692
| -0.119413
| 2.532126
| 2.067193
| 511.951181
| 11.284093
| 8.697148
| 9.453077
| 7.664704
| 5.101949
| 5.479914
| 3.968472
| 4.375672
| 3.006833
| 3.360943
| 2.017583
| 2.251883
| -1.55
| 7,034.245845
| 9.660078
| 3.218736
| 1.228529
| 97.914258
| 10.216698
| 6.041841
| 0
| 5.959555
| 5.90718
| 0
| 4.794537
| 0
| 4.992405
| 0
| 17.667307
| 19.056471
| 16.273471
| 6.544756
| 4.794537
| 29.15506
| 0
| 4.89991
| 4.992405
| 19.510334
| 5.316789
| 28.785186
| 0
| 0
| 5.316789
| 5.687386
| 0
| 11.60094
| 22.808485
| 11.339294
| 0
| 12.487189
| 23.191506
| 5.022633
| 0
| 0
| 44.7
| 0
| 4.794537
| 0
| 11.949021
| 12.504311
| 16.273471
| 0
| 0
| 30.022748
| 10.309193
| 11.60094
| 0
| 6.125214
| 17.370978
| 3.849351
| 1.95284
| 0.52657
| 5.470585
| 0
| 2.48224
| 0
| 0.272727
| 16
| 1
| 4
| 0
| 2
| 2
| 1
| 0
| 1
| 3
| 1
| 5
| 0
| 0
| 0
| 0
| 3
| 1.8522
| 62.5217
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1C(=O)N=C2N1CC3=C(N2)C=CC=C3Cl
|
1
| 11.799433
| 11.799433
| 0.085391
| -1.726868
| 0.275197
| 448.38
| 428.22
| 448.100561
| 170
| 0
| 0.229056
| -0.506891
| 0.506891
| 0.229056
| 0.875
| 1.59375
| 2.28125
| 16.706219
| 9.996228
| 2.438208
| -2.386795
| 2.501026
| -2.578273
| 5.822801
| -0.267918
| 2.730446
| 1.914599
| 1,187.060288
| 23.317108
| 16.536991
| 16.536991
| 15.078295
| 9.496045
| 9.496045
| 7.427166
| 7.427166
| 5.204998
| 5.204998
| 3.46298
| 3.46298
| -3.51
| 11,201,188.195626
| 21.711839
| 7.875964
| 3.564323
| 179.461504
| 49.636569
| 35.38511
| 28.437573
| 12.039539
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 0
| 25.122838
| 17.696186
| 6.103966
| 49.636569
| 0
| 0
| 0
| 0
| 37.629629
| 0
| 40.555163
| 0
| 51.394957
| 10.165653
| 0
| 28.747559
| 0
| 66.451584
| 4.736863
| 0
| 6.923737
| 39.543523
| 0
| 22.647398
| 0
| 190.28
| 64.882242
| 40.540229
| 0
| 22.647398
| 0
| 24.265468
| 12.990104
| 0
| 0
| 0
| 13.890877
| 16.695608
| 0
| 11.799433
| 70.742144
| -0.795559
| -3.168908
| 5.400551
| -7.271759
| 1.431822
| 0
| 0.285714
| 32
| 7
| 11
| 1
| 2
| 3
| 1
| 0
| 1
| 11
| 7
| 11
| 3
| 0
| 1
| 1
| 4
| 0.4403
| 106.6786
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1C(C(C(C(O1)OC2=C(OC3=CC(=O)C=C(C3=C2O)O)C4=CC(=C(C=C4)O)O)O)O)O
|
2
| 8.794858
| 8.794858
| 0.089779
| 0.089779
| 0.80487
| 383.517
| 358.317
| 383.166748
| 142
| 0
| 0.137317
| -0.39398
| 0.39398
| 0.137317
| 0.925926
| 1.666667
| 2.481481
| 32.166581
| 10.13649
| 2.244507
| -2.36237
| 2.399769
| -2.492634
| 7.992389
| 0.065206
| 2.88328
| 1.503402
| 803.518658
| 18.476481
| 15.381007
| 16.197504
| 13.347668
| 9.458486
| 10.274983
| 6.666025
| 7.749802
| 4.89879
| 6.039833
| 3.453586
| 4.471267
| -1.86
| 2,561,736.236676
| 18.500847
| 8.885924
| 4.352617
| 164.207193
| 14.7433
| 5.83562
| 0
| 0
| 0
| 0
| 4.89991
| 4.992405
| 0
| 0
| 42.09372
| 18.199101
| 48.0782
| 25.508032
| 9.84339
| 23.284891
| 0
| 9.799819
| 4.992405
| 9.790967
| 52.544428
| 54.094388
| 0
| 0
| 0
| 5.687386
| 0
| 11.761885
| 73.286395
| 4.736863
| 0
| 5.563451
| 63.314308
| 0
| 0
| 0
| 48.3
| 0
| 0
| 0
| 6.606882
| 13.213764
| 44.246788
| 15.354418
| 11.761885
| 0
| 58.330756
| 14.835795
| 5.399028
| 1.798723
| 12.364961
| 8.794858
| 2.270335
| 1.082621
| 16.944239
| 0
| 6.011901
| 0
| 0.380952
| 27
| 1
| 5
| 0
| 2
| 2
| 2
| 0
| 2
| 6
| 1
| 6
| 5
| 0
| 1
| 1
| 4
| 2.856
| 109.1218
| 0
| 1
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42
|
3
| 11.4423
| 11.4423
| 0.107823
| -1.230663
| 0.232467
| 541.513
| 514.297
| 541.169644
| 206
| 0
| 0.322615
| -0.496662
| 0.496662
| 0.322615
| 0.769231
| 1.333333
| 1.871795
| 16.479775
| 10.116884
| 2.208526
| -2.241552
| 2.327703
| -2.344722
| 5.949
| -0.137949
| 2.848702
| 2.000415
| 1,376.239009
| 28.689505
| 21.156971
| 21.156971
| 18.459637
| 11.546619
| 11.546619
| 8.567764
| 8.567764
| 5.515041
| 5.515041
| 3.923158
| 3.923158
| -5.07
| 216,979,361.415534
| 28.500527
| 12.449529
| 7.708008
| 221.973954
| 39.699655
| 44.284931
| 0
| 0
| 0
| 23.877221
| 19.178149
| 4.983979
| 0
| 0
| 12.132734
| 36.752657
| 11.452591
| 29.695199
| 49.077984
| 46.154919
| 0
| 4.983979
| 0
| 13.530619
| 43.088643
| 53.721949
| 0
| 11.499024
| 19.273545
| 11.374773
| 11.499024
| 0
| 82.576132
| 25.785031
| 6.923737
| 11.257379
| 42.464569
| 0
| 10.902925
| 0
| 187.03
| 50.056247
| 39.604258
| 0
| 23.731166
| 22.346365
| 10.463361
| 18.076074
| 43.32194
| 0
| 4.983979
| 9.473726
| 11.22555
| 0
| 52.504272
| 37.788144
| 1.995086
| -4.272501
| 11.471849
| 0
| -0.639461
| 1.427061
| 0.269231
| 39
| 4
| 13
| 0
| 0
| 0
| 2
| 1
| 3
| 9
| 4
| 13
| 14
| 0
| 0
| 0
| 3
| 2.08202
| 138.7752
| 4
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 4
| 4
| 4
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CC(=C(C=C1)OCC2=NC3=C(C=C(C=C3C=C2)OC)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
|
4
| 12.305185
| 12.305185
| 0.140093
| -0.836667
| 0.361801
| 272.212
| 264.148
| 272.032088
| 100
| 0
| 0.201758
| -0.507154
| 0.507154
| 0.201758
| 0.6
| 1.1
| 1.7
| 16.304732
| 9.821961
| 2.364902
| -2.196898
| 2.420594
| -2.208979
| 6.308033
| 0.097094
| 2.412716
| 2.430753
| 786.736517
| 14.60193
| 9.914752
| 9.914752
| 9.430428
| 5.624043
| 5.624043
| 4.367918
| 4.367918
| 3.243795
| 3.243795
| 2.299282
| 2.299282
| -3.02
| 34,784.120022
| 12.036461
| 3.736264
| 1.326478
| 111.71253
| 20.42611
| 11.499024
| 17.282269
| 5.783245
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 0
| 24.265468
| 5.563451
| 16.690354
| 30.015184
| 11.56649
| 0
| 0
| 0
| 0
| 0
| 46.519274
| 0
| 22.998047
| 0
| 0
| 22.998047
| 0
| 31.992599
| 0
| 0
| 31.84288
| 24.265468
| 0
| 0
| 0
| 115.06
| 34.564537
| 30.015184
| 0
| 22.253806
| 0
| 18.199101
| 6.066367
| 0
| 0
| 0
| 0
| 0
| 0
| 24.579204
| 38.624799
| -1.223991
| -3.73996
| 4.426614
| 0
| 0
| 0
| 0
| 20
| 4
| 6
| 1
| 0
| 1
| 2
| 0
| 2
| 6
| 4
| 6
| 0
| 0
| 0
| 0
| 3
| 1.2844
| 66.4082
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 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
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC(=C(C2=C1C(=O)C3=C(C=CC(=C3C2=O)O)O)O)O
|
5
| 13.260918
| 13.260918
| 0.228256
| -1.036043
| 0.584486
| 438.524
| 408.284
| 438.215472
| 170
| 0
| 0.326278
| -0.479703
| 0.479703
| 0.326278
| 1.09375
| 1.75
| 2.40625
| 16.53394
| 9.930683
| 2.368477
| -2.362792
| 2.24083
| -2.560546
| 5.878983
| -0.152828
| 2.804793
| 1.720303
| 946.358269
| 23.087211
| 18.491157
| 18.491157
| 15.401086
| 10.969835
| 10.969835
| 8.010271
| 8.010271
| 5.773936
| 5.773936
| 4.064783
| 4.064783
| -3.19
| 13,770,099.016539
| 23.472635
| 10.906971
| 5.733882
| 187.928955
| 14.7433
| 12.083682
| 0
| 5.90718
| 0
| 11.938611
| 14.905863
| 4.794537
| 0
| 0
| 54.597304
| 43.379472
| 12.965578
| 12.648723
| 24.227002
| 17.84579
| 0
| 10.216698
| 0
| 57.780218
| 6.606882
| 71.287658
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 52.584632
| 38.506874
| 0
| 36.95865
| 54.597304
| 0
| 0
| 0
| 95.94
| 30.064133
| 19.490139
| 0
| 25.47964
| 12.841643
| 16.690354
| 4.89991
| 13.847474
| 54.597304
| 5.316789
| 4.736863
| 5.203945
| 0
| 39.071044
| 12.820509
| 2.967176
| -1.797369
| 14.986049
| 1.373026
| 3.875619
| 0
| 0.4
| 32
| 2
| 7
| 0
| 1
| 1
| 2
| 0
| 2
| 5
| 2
| 7
| 9
| 0
| 0
| 0
| 3
| 2.5671
| 119.9015
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 3
| 2
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2CC3=CC=CC=C3CC2C(=O)O
|
6
| 7.948284
| 7.948284
| 0
| 0
| 0.755286
| 359.192
| 343.064
| 359.048772
| 89
| 1
| 0.219693
| -0.609385
| 0.609385
| 0.219693
| 1.411765
| 2.235294
| 3.058824
| null | null | null | null | null | null | null | null | 2.271222
| 0.000001
| 410.848306
| 11.120956
| 9.763926
| 13.46832
| 7.737183
| 5.819588
| 5.819588
| 4.771432
| 4.771432
| 3.775838
| 3.775838
| 2.929898
| 2.929898
| 0.163636
| 6,675.121545
| 13.591953
| 5.429372
| 2.622413
| 134.278362
| 16.58525
| 0
| 0
| 5.948339
| 0
| 0
| 0
| 9.967957
| 0
| 0
| 0
| 49.751241
| 53.182568
| 0
| 41.291797
| 5.948339
| 0
| 14.97687
| 5.917906
| 31.725127
| 12.278424
| 23.296893
| 0
| 0
| 5.733667
| 5.948339
| 0
| 0
| 27.563467
| 12.841643
| 47.209703
| 24.099023
| 6.196844
| 0
| 5.84267
| 0
| 78.84
| 0
| 0
| 0
| 41.291797
| 17.908086
| 31.501149
| 11.984273
| 5.008913
| 6.196844
| 9.967957
| 11.576338
| 0
| 0
| 8.358734
| 1.743516
| 7.884042
| 8.896237
| 0.355069
| 6.033901
| 0.895168
| 0
| 0.636364
| 17
| 3
| 5
| 1
| 1
| 2
| 0
| 1
| 1
| 4
| 1
| 6
| 0
| 0
| 1
| 1
| 3
| 1.2052
| 61.3921
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
C1CC2CC3=NC(=NC=C3CC2N(C1)[NH-])N.[Pr]
|
7
| 6.044219
| 6.044219
| 0.38668
| 0.38668
| 0.605321
| 219.292
| 202.156
| 219.148396
| 86
| 0
| 0.219693
| -0.367785
| 0.367785
| 0.219693
| 1.375
| 2.25
| 3.125
| 15.420445
| 9.77963
| 2.344768
| -2.412711
| 2.321747
| -2.522537
| 5.286802
| 0.084941
| 2.271222
| 1.927503
| 405.361437
| 11.120956
| 9.263926
| 9.263926
| 7.737183
| 5.85418
| 5.85418
| 4.815864
| 4.815864
| 3.818787
| 3.818787
| 2.965496
| 2.965496
| -1.2
| 6,675.121545
| 9.986224
| 3.676171
| 1.560057
| 94.823383
| 5.733667
| 0
| 0
| 5.948339
| 0
| 0
| 5.84267
| 14.97687
| 0
| 0
| 0
| 37.164644
| 24.477369
| 0
| 0
| 5.948339
| 0
| 14.97687
| 11.760576
| 31.725127
| 12.278424
| 17.454223
| 0
| 0
| 11.576338
| 5.948339
| 0
| 0
| 27.563467
| 12.841643
| 5.917906
| 24.099023
| 6.196844
| 0
| 0
| 0
| 81.06
| 0
| 0
| 0
| 0
| 17.908086
| 25.080328
| 18.405095
| 0
| 11.205756
| 9.967957
| 11.576338
| 0
| 0
| 8.399551
| 1.993516
| 7.964165
| 7.070297
| 0.46618
| 6.266679
| 1.006279
| 0
| 0.636364
| 16
| 4
| 5
| 1
| 1
| 2
| 0
| 1
| 1
| 5
| 2
| 5
| 0
| 0
| 1
| 1
| 3
| 0.1117
| 61.2578
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CC2CC3=NC(=NC=C3CC2N(C1)N)N
|
8
| 11.207411
| 11.207411
| 0.358103
| -0.409471
| 0.865943
| 324.444
| 298.236
| 324.195805
| 126
| 0
| 0.210933
| -0.496737
| 0.496737
| 0.210933
| 1.25
| 2.083333
| 2.791667
| 16.465321
| 9.578456
| 2.433971
| -2.477579
| 2.523295
| -2.391744
| 5.808154
| -0.344394
| 2.661658
| 1.687085
| 756.587197
| 16.681434
| 14.241849
| 14.241849
| 11.70704
| 8.999035
| 8.999035
| 7.42169
| 7.42169
| 6.335488
| 6.335488
| 5.015619
| 5.015619
| -1.87
| 512,499.659037
| 15.645716
| 6.210651
| 2.514187
| 142.918535
| 9.84339
| 5.749512
| 6.196844
| 5.516701
| 0
| 0
| 0
| 4.983979
| 0
| 6.578936
| 6.07602
| 61.487645
| 17.696186
| 18.599988
| 14.827369
| 10.902925
| 0
| 0
| 23.671624
| 31.787253
| 7.109798
| 48.680719
| 0
| 5.749512
| 9.720841
| 0
| 5.749512
| 0
| 12.216325
| 0
| 23.671624
| 37.350704
| 43.117268
| 0
| 10.902925
| 0
| 43.6
| 6.103966
| 5.106527
| 0
| 0
| 23.671624
| 28.63671
| 19.262465
| 7.109798
| 30.462312
| 17.638934
| 4.736863
| 5.373877
| 0
| 3.270545
| 12.268584
| 2.06263
| 3.137408
| 8.022928
| 8.50671
| 4.010649
| 1.680002
| 0.47619
| 24
| 2
| 3
| 3
| 0
| 3
| 1
| 1
| 2
| 2
| 1
| 3
| 4
| 3
| 0
| 3
| 5
| 3.9343
| 94.6405
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 4
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=CC2=C(C=C[NH+]=C2C=C1)C(C3CC4CCC3CC4C=C)O
|
9
| 11.193522
| 11.193522
| 0.344214
| -0.429471
| 0.841521
| 323.436
| 298.236
| 323.188529
| 126
| 0
| 0.119124
| -0.496743
| 0.496743
| 0.119124
| 1.25
| 2.083333
| 2.791667
| 16.465321
| 9.578456
| 2.432257
| -2.478329
| 2.523903
| -2.39105
| 5.83433
| -0.021663
| 2.661658
| 1.687085
| 756.587197
| 16.681434
| 14.189062
| 14.189062
| 11.70704
| 8.942166
| 8.942166
| 7.360422
| 7.360422
| 6.278461
| 6.278461
| 4.963149
| 4.963149
| -1.87
| 512,499.659037
| 15.645716
| 6.210651
| 2.514187
| 142.918535
| 9.84339
| 5.749512
| 0
| 0
| 0
| 0
| 4.983979
| 0
| 0
| 6.578936
| 6.07602
| 79.18383
| 11.583068
| 18.730465
| 9.84339
| 10.902925
| 0
| 4.983979
| 23.671624
| 31.787253
| 7.109798
| 48.680719
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 0
| 17.200303
| 0
| 23.671624
| 37.350704
| 43.117268
| 0
| 10.902925
| 0
| 42.35
| 6.103966
| 5.106527
| 0
| 0
| 23.671624
| 28.63671
| 19.262465
| 13.306641
| 24.265468
| 17.638934
| 4.736863
| 5.359988
| 0
| 4.438156
| 12.19914
| 1.90638
| 3.07933
| 7.849317
| 8.324708
| 4.006516
| 1.669798
| 0.47619
| 24
| 1
| 3
| 3
| 0
| 3
| 1
| 1
| 2
| 3
| 1
| 3
| 4
| 3
| 0
| 3
| 5
| 4.5152
| 95.8798
| 0
| 1
| 1
| 0
| 0
| 1
| 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
| 4
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCC3CC4C=C)O
|
10
| 12.335897
| 12.335897
| 0.102923
| -0.631226
| 0.534257
| 396.487
| 368.263
| 396.204907
| 154
| 0
| 0.508429
| -0.496743
| 0.508429
| 0.496743
| 1.413793
| 2.275862
| 2.965517
| 16.727942
| 9.732719
| 2.440445
| -2.50626
| 2.43335
| -2.549969
| 5.838404
| -0.065167
| 2.767725
| 1.746813
| 899.576874
| 20.380104
| 17.043564
| 17.043564
| 14.138892
| 10.268648
| 10.268648
| 7.751021
| 7.751021
| 6.277754
| 6.277754
| 4.818545
| 4.818545
| -2.6
| 5,305,206.225564
| 19.705012
| 8.411659
| 3.812339
| 171.002631
| 14.210589
| 11.853478
| 0
| 0
| 0
| 6.155366
| 9.883888
| 4.794537
| 0
| 6.578936
| 6.07602
| 62.411417
| 23.691276
| 25.275221
| 19.005126
| 17.058291
| 0
| 9.883888
| 11.835812
| 31.911188
| 26.806192
| 48.680719
| 0
| 5.749512
| 4.736863
| 4.794537
| 5.749512
| 0
| 48.887287
| 9.473726
| 11.835812
| 31.432798
| 43.117268
| 0
| 10.902925
| 0
| 60.89
| 12.259332
| 4.794537
| 0
| 12.648723
| 11.835812
| 48.147044
| 0
| 20.230378
| 24.265468
| 22.538844
| 14.210589
| 16.46863
| 0
| 19.248517
| 0.93432
| 1.787363
| 1.814613
| 7.828523
| 4.905037
| 8.035787
| 1.643877
| 0.478261
| 29
| 0
| 6
| 0
| 3
| 3
| 1
| 1
| 2
| 6
| 0
| 6
| 6
| 0
| 3
| 3
| 5
| 4.354
| 110.915
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 4
| 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
| 3
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCOC(=O)OC(C1CC2CCN1CC2C=C)C3=C4C=C(C=CC4=NC=C3)OC
|
11
| 4.697037
| 4.697037
| 1.046965
| 1.046965
| 0.780316
| 213.284
| 198.164
| 213.126597
| 82
| 0
| 0.128831
| -0.354052
| 0.354052
| 0.128831
| 1
| 1.8125
| 2.6875
| 15.226061
| 10.188101
| 2.108231
| -2.280084
| 2.173697
| -2.433879
| 5.796992
| 0.58534
| 2.391467
| 1.972544
| 489.256618
| 10.794682
| 9.186956
| 9.186956
| 7.932653
| 5.748417
| 5.748417
| 4.0992
| 4.0992
| 3.024709
| 3.024709
| 2.12533
| 2.12533
| -1.61
| 9,451.077594
| 9.604263
| 4.100294
| 1.740433
| 95.096349
| 10.216698
| 5.817863
| 0
| 0
| 0
| 0
| 0
| 4.983979
| 0
| 0
| 18.199101
| 18.199101
| 31.56525
| 5.516701
| 0
| 16.720788
| 0
| 10.300767
| 0
| 0
| 31.078935
| 36.398202
| 0
| 0
| 10.216698
| 5.817863
| 0
| 0
| 31.163004
| 0
| 0
| 0
| 36.398202
| 0
| 10.902925
| 0
| 28.16
| 0
| 0
| 0
| 0
| 0
| 37.513589
| 5.386224
| 0
| 6.066367
| 40.548534
| 4.983979
| 0
| 0
| 7.033287
| 4.561811
| 1.081975
| 1.097407
| 12.531379
| 0
| 4.194141
| 0
| 0.307692
| 16
| 1
| 3
| 0
| 1
| 1
| 1
| 1
| 2
| 3
| 1
| 3
| 1
| 0
| 1
| 1
| 3
| 1.6444
| 66.8257
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CN(CCN1)C2=NC3=CC=CC=C3C=C2
|
12
| 10.728857
| 10.728857
| 0.101132
| -0.385262
| 0.653376
| 258.281
| 244.169
| 258.111676
| 98
| 0
| 0.26968
| -0.354052
| 0.354052
| 0.26968
| 1.210526
| 2
| 2.736842
| 16.628229
| 10.165454
| 2.126175
| -2.280034
| 2.222009
| -2.433891
| 5.822076
| -0.384319
| 2.467188
| 1.965156
| 623.069368
| 13.242276
| 10.373316
| 10.373316
| 9.237183
| 6.247855
| 6.247855
| 4.540612
| 4.540612
| 3.309887
| 3.309887
| 2.285835
| 2.285835
| -2.21
| 33,228.08241
| 11.856634
| 4.812526
| 2.34416
| 109.749325
| 10.216698
| 5.817863
| 0
| 0
| 5.687386
| 0
| 10.114318
| 4.983979
| 0
| 0
| 0
| 18.199101
| 43.697984
| 10.440012
| 4.923311
| 22.408174
| 0
| 10.300767
| 0
| 0
| 31.078935
| 40.446154
| 0
| 0
| 10.216698
| 11.505249
| 0
| 0
| 36.086315
| 0
| 10.114318
| 0
| 30.331835
| 0
| 10.902925
| 0
| 71.3
| 0
| 10.114318
| 0
| 10.610697
| 0
| 42.899813
| 6.066367
| 12.132734
| 12.132734
| 15.200677
| 0
| 0
| 0
| 17.138074
| 14.825171
| 0.89431
| 0.933197
| 8.58729
| 0
| 3.788624
| 0
| 0.307692
| 19
| 1
| 6
| 0
| 1
| 1
| 1
| 1
| 2
| 5
| 1
| 6
| 2
| 0
| 1
| 1
| 3
| 1.5526
| 73.4801
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 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
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CN(CCN1)C2=NC3=C(C=C2)C=C(C=C3)[N+](=O)[O-]
|
13
| 4.731334
| 4.731334
| 1.07127
| 1.07127
| 0.742406
| 227.311
| 210.175
| 227.142248
| 88
| 0
| 0.128832
| -0.354033
| 0.354033
| 0.128832
| 0.941176
| 1.705882
| 2.529412
| 15.271375
| 10.186263
| 2.145659
| -2.328009
| 2.18212
| -2.443272
| 5.797015
| 0.311868
| 2.389789
| 1.8995
| 515.611179
| 11.664926
| 10.13417
| 10.13417
| 8.3265
| 6.120979
| 6.120979
| 4.652475
| 4.652475
| 3.41099
| 3.41099
| 2.266945
| 2.266945
| -1.61
| 13,354.141851
| 10.538069
| 4.337089
| 2.105627
| 101.671262
| 9.799819
| 5.817863
| 0
| 0
| 0
| 0
| 0
| 4.983979
| 0
| 0
| 18.199101
| 25.246773
| 31.56525
| 5.516701
| 0
| 16.720788
| 0
| 9.883888
| 0
| 0
| 38.126607
| 36.398202
| 0
| 0
| 4.89991
| 5.817863
| 0
| 0
| 43.110586
| 0
| 0
| 0
| 36.398202
| 0
| 10.902925
| 0
| 19.37
| 0
| 0
| 0
| 0
| 0
| 37.513589
| 5.386224
| 0
| 6.066367
| 47.179327
| 4.983979
| 0
| 0
| 9.457512
| 1.213312
| 1.08697
| 1.108148
| 12.58063
| 0
| 4.381641
| 2.171786
| 0.357143
| 17
| 0
| 3
| 0
| 1
| 1
| 1
| 1
| 2
| 3
| 0
| 3
| 1
| 0
| 1
| 1
| 3
| 1.9866
| 71.453
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1CCN(CC1)C2=NC3=CC=CC=C3C=C2
|
14
| 11.805791
| 11.805791
| 0.060093
| 0.060093
| 0.776586
| 221.324
| 200.156
| 221.16484
| 88
| 0
| 0.279122
| -0.323126
| 0.323126
| 0.279122
| 1.1875
| 1.6875
| 2.125
| 16.150504
| 10.09951
| 2.150425
| -2.229954
| 2.187276
| -2.413796
| 5.926635
| -0.861448
| 2.083479
| 2.776794
| 371.159334
| 12.344935
| 10.794619
| 10.794619
| 7.293512
| 5.459563
| 5.459563
| 5.263423
| 5.263423
| 2.363493
| 2.363493
| 1.621395
| 1.621395
| -1.35
| 2,156.400621
| 12.718259
| 4.660129
| 3.662913
| 97.667187
| 9.799819
| 0
| 6.544756
| 0
| 5.90718
| 0
| 4.794537
| 0
| 0
| 0
| 18.199101
| 24.974377
| 5.687386
| 21.143016
| 9.277568
| 11.594566
| 0
| 0
| 0
| 13.847474
| 33.004561
| 29.326004
| 0
| 0
| 5.316789
| 5.687386
| 0
| 0
| 38.077983
| 4.794537
| 13.847474
| 11.126903
| 18.199101
| 0
| 0
| 0
| 29.1
| 0
| 4.794537
| 0
| 5.90718
| 11.027787
| 16.814289
| 0
| 0
| 53.189592
| 5.316789
| 0
| 0.635677
| 0
| 11.805791
| 2.980463
| 3.157841
| 0.060093
| 6.017125
| 0
| 4.496917
| 6.012761
| 0.461538
| 16
| 1
| 3
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 1
| 3
| 3
| 0
| 0
| 0
| 1
| 1.94814
| 67.4451
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
|
CC1=C(C(=CC=C1)C)NC(=O)C[N+](C)(C)C
|
15
| 12.298082
| 12.298082
| 0.14162
| 0.14162
| 0.778999
| 261.409
| 234.193
| 261.209264
| 106
| 0
| 0.224444
| -0.325585
| 0.325585
| 0.224444
| 1.052632
| 1.526316
| 1.947368
| 16.149057
| 9.76488
| 2.268776
| -2.294575
| 2.344078
| -2.260697
| 5.922787
| -0.11826
| 2.405336
| 2.80502
| 404.373585
| 14.466255
| 12.968726
| 12.968726
| 8.975493
| 7.337228
| 7.337228
| 5.552422
| 5.552422
| 4.531102
| 4.531102
| 2.660834
| 2.660834
| -1.31
| 13,594.960812
| 15.746529
| 6.740002
| 3.823897
| 117.157151
| 5.316789
| 0
| 0
| 5.90718
| 0
| 0
| 4.794537
| 0
| 0
| 0
| 38.970313
| 49.651833
| 12.108208
| 0
| 4.794537
| 11.594566
| 0
| 0
| 5.41499
| 60.301972
| 5.316789
| 29.326004
| 0
| 0
| 5.316789
| 5.687386
| 0
| 0
| 5.90718
| 4.794537
| 19.262465
| 57.581401
| 18.199101
| 0
| 0
| 0
| 29.1
| 0
| 4.794537
| 0
| 11.32217
| 6.420822
| 36.076754
| 0
| 0
| 32.046576
| 26.088
| 0
| 0
| 0
| 12.298082
| 3.097755
| 3.386409
| 0.14162
| 6.096629
| 3.782536
| 10.613636
| 0
| 0.588235
| 19
| 1
| 2
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 1
| 2
| 6
| 0
| 0
| 0
| 1
| 4.84844
| 82.4687
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCC(CC)(CC)CC(=O)NC1=C(C=CC=C1C)C
|
16
| 10.072109
| 10.072109
| 0.075253
| -0.076174
| 0.629755
| 374.278
| 354.118
| 373.067741
| 120
| 0
| 0.171751
| -0.504224
| 0.504224
| 0.171751
| 1.26087
| 2
| 2.695652
| 79.918731
| 9.873971
| 2.273372
| -2.242154
| 2.431773
| -2.284411
| 9.103703
| 0.305726
| 2.739927
| 2.133966
| 715.054707
| 16.396977
| 12.873941
| 14.459938
| 11.113392
| 7.728562
| 8.52156
| 5.887582
| 6.680581
| 4.439616
| 5.293802
| 3.28631
| 3.916598
| -1.78
| 208,541.298244
| 16.091008
| 6.768441
| 3.142086
| 144.563507
| 10.213055
| 0
| 11.499024
| 0
| 0
| 0
| 4.89991
| 0
| 0
| 6.578936
| 36.407855
| 45.107487
| 25.552175
| 4.47272
| 10.213055
| 15.929944
| 0
| 4.89991
| 0
| 12.338728
| 19.634269
| 70.216232
| 0
| 11.499024
| 0
| 0
| 11.499024
| 15.929944
| 34.747234
| 6.420822
| 0
| 22.608261
| 53.525878
| 0
| 0
| 0
| 43.7
| 0
| 10.213055
| 0
| 17.41693
| 4.47272
| 37.181994
| 5.563451
| 6.066367
| 24.275121
| 39.541523
| 0
| 0.605448
| 3.461757
| 2.352383
| 20.125692
| 3.354032
| -0.001936
| 12.018626
| 2.739047
| 6.428284
| 0
| 0.263158
| 23
| 2
| 3
| 0
| 1
| 1
| 2
| 0
| 2
| 3
| 2
| 4
| 3
| 0
| 0
| 0
| 3
| 4.0363
| 96.0976
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C=CCN1CCC2=C(C(=C(C=C2C(C1)C3=CC=CC=C3)O)O)Br
|
17
| 13.484016
| 13.484016
| 0.11531
| -1.0861
| 0.651866
| 399.314
| 375.122
| 398.105165
| 142
| 0
| 0.341224
| -0.480281
| 0.480281
| 0.341224
| 1.307692
| 2
| 2.615385
| 35.498263
| 9.678886
| 2.514025
| -2.337214
| 2.543718
| -2.352231
| 6.449378
| -0.138812
| 3.225473
| 1.999283
| 725.011633
| 18.896977
| 14.946549
| 16.458407
| 12.40272
| 9.306461
| 10.06239
| 7.466179
| 8.222108
| 5.904374
| 6.754314
| 4.657564
| 5.161485
| -1.26
| 867,290.866252
| 19.500166
| 7.773309
| 3.338342
| 163.366286
| 9.84339
| 10.772145
| 12.390127
| 0
| 0
| 5.969305
| 4.794537
| 4.794537
| 0
| 0
| 55.808903
| 43.231011
| 10.978442
| 5.022633
| 19.432465
| 34.95443
| 0
| 0
| 11.332897
| 58.29031
| 6.606882
| 27.238537
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 23.20188
| 23.46596
| 11.215359
| 11.332897
| 67.790929
| 6.066367
| 10.045267
| 0
| 0
| 63.6
| 17.991178
| 9.589074
| 0
| 21.578023
| 17.902179
| 37.66756
| 12.841643
| 6.066367
| 0
| 6.923737
| 33.04527
| 5.287124
| 12.722462
| 24.278776
| 9.161866
| 0.961006
| -0.349947
| 1.715311
| 8.053762
| 1.641861
| 0
| 0.6
| 26
| 1
| 4
| 2
| 0
| 2
| 1
| 0
| 1
| 3
| 1
| 6
| 7
| 1
| 0
| 1
| 3
| 5.5624
| 101.5433
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCCCC1(CC2=CC(=C(C(=C2C1=O)Cl)Cl)OCC(=O)O)C3CCCC3
|
18
| 9.952136
| 9.952136
| 0.17676
| 0.17676
| 0.865042
| 287.79
| 269.646
| 287.107692
| 104
| 0
| 0.133986
| -0.506384
| 0.506384
| 0.133986
| 1.2
| 1.95
| 2.7
| 35.495692
| 9.876854
| 2.235993
| -2.218429
| 2.360376
| -2.237875
| 6.316236
| 0.337656
| 2.608931
| 2.121243
| 611.887111
| 14.11252
| 11.512514
| 12.268443
| 9.647867
| 6.896794
| 7.274759
| 5.477946
| 5.885146
| 4.043127
| 4.34586
| 2.943004
| 3.129265
| -1.51
| 48,734.824394
| 13.472017
| 5.468668
| 2.537168
| 124.16471
| 10.006437
| 5.749512
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 41.932775
| 42.291582
| 19.007419
| 5.022633
| 5.106527
| 11.60094
| 0
| 4.89991
| 0
| 12.338728
| 20.137185
| 64.177557
| 0
| 5.749512
| 0
| 0
| 5.749512
| 11.60094
| 30.143622
| 6.420822
| 0
| 22.608261
| 42.464569
| 5.022633
| 0
| 0
| 23.47
| 0
| 5.106527
| 0
| 11.667418
| 5.022633
| 19.510334
| 16.690354
| 0
| 18.199101
| 36.21305
| 11.60094
| 0
| 6.065429
| 2.335932
| 10.396687
| 3.72007
| 0.456266
| 14.226038
| 0.967427
| 1.967781
| 2.142147
| 0.294118
| 20
| 1
| 2
| 0
| 1
| 1
| 2
| 0
| 2
| 2
| 1
| 3
| 1
| 0
| 0
| 0
| 3
| 3.6654
| 82.6028
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)O)Cl
|
19
| 10.372949
| 10.372949
| 0.082069
| -0.110633
| 0.744422
| 311.381
| 290.213
| 311.152144
| 120
| 0
| 0.165215
| -0.507933
| 0.507933
| 0.165215
| 1.130435
| 1.956522
| 2.73913
| 16.303622
| 9.762276
| 2.354294
| -2.414353
| 2.508316
| -2.383739
| 5.827604
| 0.182366
| 2.528404
| 1.977943
| 784.669572
| 16.137464
| 13.21114
| 13.21114
| 11.096555
| 8.237996
| 8.237996
| 6.539439
| 6.539439
| 5.129154
| 5.129154
| 4.193094
| 4.193094
| -2.2
| 230,036.724412
| 14.395932
| 5.167557
| 2.089027
| 135.173965
| 15.319582
| 5.749512
| 11.499024
| 0
| 0
| 0
| 4.89991
| 0
| 0
| 0
| 12.990104
| 66.260128
| 18.150049
| 0
| 15.319582
| 0
| 0
| 4.89991
| 0
| 32.228043
| 13.089513
| 40.955823
| 0
| 28.375438
| 0
| 0
| 17.248535
| 0
| 33.309005
| 12.841643
| 0
| 36.076754
| 24.265468
| 0
| 11.126903
| 0
| 63.93
| 0
| 15.319582
| 0
| 23.290376
| 5.563451
| 49.042332
| 5.563451
| 12.132734
| 12.132734
| 11.823647
| 0
| 0
| 0
| 2.49576
| 30.370612
| 4.922408
| 0.026774
| 7.287088
| 2.836337
| 4.227688
| 0
| 0.368421
| 23
| 3
| 4
| 1
| 1
| 2
| 2
| 0
| 2
| 4
| 3
| 4
| 2
| 0
| 0
| 0
| 4
| 3.3357
| 88.8854
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CCCN1CCC2=C3C1CC4=C(C3=CC(=C2)O)C(=C(C=C4)O)O
|
20
| 10.269581
| 10.269581
| 0.090762
| -0.11717
| 0.650189
| 283.327
| 266.191
| 283.120843
| 108
| 0
| 0.165215
| -0.507933
| 0.507933
| 0.165215
| 1.095238
| 1.904762
| 2.714286
| 16.303617
| 9.765059
| 2.343184
| -2.395244
| 2.504869
| -2.350524
| 5.827408
| 0.227292
| 2.45717
| 2.076924
| 754.18582
| 14.72325
| 11.796926
| 11.796926
| 10.058551
| 7.161875
| 7.161875
| 5.984078
| 5.984078
| 4.775113
| 4.775113
| 3.735537
| 3.735537
| -2.2
| 83,371.768834
| 12.533861
| 4.148395
| 1.656055
| 122.444081
| 15.319582
| 5.749512
| 11.499024
| 0
| 0
| 0
| 4.89991
| 0
| 0
| 0
| 6.066367
| 60.342222
| 18.150049
| 0
| 15.319582
| 0
| 0
| 4.89991
| 0
| 18.883484
| 13.592428
| 40.955823
| 0
| 28.375438
| 0
| 0
| 17.248535
| 0
| 33.81192
| 12.841643
| 0
| 22.732195
| 24.265468
| 0
| 11.126903
| 0
| 63.93
| 0
| 15.319582
| 0
| 23.290376
| 5.563451
| 36.076754
| 11.629819
| 6.066367
| 12.132734
| 11.947582
| 0
| 0
| 0
| 2.315204
| 30.079645
| 4.828188
| 0.002851
| 7.17832
| 1.697513
| 0.958293
| 2.106653
| 0.294118
| 21
| 3
| 4
| 1
| 1
| 2
| 2
| 0
| 2
| 4
| 3
| 4
| 0
| 0
| 0
| 0
| 4
| 2.5555
| 79.6514
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 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
| 3
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1CCC2=C3C1CC4=C(C3=CC(=C2)O)C(=C(C=C4)O)O
|
21
| 10.576572
| 10.576572
| 0.273219
| 0.273219
| 0.871295
| 281.355
| 262.203
| 281.141579
| 108
| 0
| 0.165453
| -0.503819
| 0.503819
| 0.165453
| 1.190476
| 2.047619
| 2.857143
| 16.474097
| 9.767224
| 2.336481
| -2.394816
| 2.495322
| -2.350412
| 5.819441
| 0.227647
| 2.507432
| 2.020786
| 723.398533
| 14.560113
| 12.388097
| 12.388097
| 10.202709
| 7.41635
| 7.41635
| 5.979455
| 5.979455
| 4.925272
| 4.925272
| 3.830952
| 3.830952
| -2
| 102,120.178926
| 12.719008
| 4.5
| 1.704142
| 124.3341
| 9.84339
| 0
| 11.499024
| 0
| 0
| 0
| 4.89991
| 0
| 0
| 0
| 24.265468
| 48.209488
| 18.150049
| 7.109798
| 9.84339
| 0
| 0
| 4.89991
| 0
| 18.883484
| 20.702226
| 47.02219
| 0
| 22.625927
| 4.736863
| 0
| 11.499024
| 0
| 30.708663
| 12.841643
| 0
| 22.732195
| 30.331835
| 0
| 11.126903
| 0
| 32.7
| 0
| 5.106527
| 0
| 5.749512
| 11.791353
| 24.949851
| 22.253806
| 7.109798
| 6.066367
| 36.21305
| 4.736863
| 5.284182
| 0
| 2.42664
| 10.576572
| 6.140669
| 0.823189
| 10.829796
| 2.031387
| 1.095824
| 3.791742
| 0.333333
| 21
| 1
| 3
| 1
| 1
| 2
| 2
| 0
| 2
| 3
| 1
| 3
| 1
| 0
| 0
| 0
| 4
| 3.1529
| 82.8738
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1CCC2=C3C1CC4=C(C3=CC=C2)C(=C(C=C4)OC)O
|
22
| 10.275348
| 10.275348
| 0.110706
| -1.196362
| 0.482826
| 385.424
| 362.24
| 385.175004
| 148
| 0
| 0.167146
| -0.393567
| 0.393567
| 0.167146
| 1.142857
| 1.928571
| 2.642857
| 16.562553
| 10.078531
| 2.435389
| -2.170186
| 2.317034
| -2.326369
| 5.824046
| -0.051066
| 3.246439
| 1.569718
| 934.478502
| 19.672998
| 15.38116
| 15.38116
| 13.579719
| 9.186211
| 9.186211
| 7.010294
| 7.010294
| 4.917912
| 4.917912
| 3.505682
| 3.505682
| -2.59
| 3,705,030.840169
| 18.758485
| 7.801177
| 3.445964
| 161.208052
| 25.373234
| 24.639219
| 23.209642
| 0
| 0
| 0
| 4.5671
| 14.951936
| 0
| 0
| 30.331835
| 18.90801
| 6.041841
| 12.934202
| 20.056445
| 16.981741
| 0
| 19.519035
| 0
| 43.9262
| 11.923671
| 48.549927
| 0
| 0
| 5.316789
| 5.817863
| 0
| 0
| 65.799239
| 11.157685
| 0
| 18.71509
| 42.986475
| 0
| 11.163878
| 0
| 125.55
| 24.5398
| 15.319582
| 0
| 12.648723
| 16.981741
| 6.420822
| 18.218092
| 4.5671
| 18.199101
| 39.325196
| 4.736863
| 7.128934
| 0
| 12.938778
| 32.922066
| 2.226149
| 0.582338
| 10.259051
| -0.394737
| 1.670755
| 0
| 0.421053
| 28
| 4
| 9
| 0
| 1
| 1
| 1
| 2
| 3
| 9
| 4
| 9
| 6
| 0
| 1
| 1
| 4
| 0.4809
| 101.5631
| 0
| 3
| 3
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(CC1=CC=CC=C1)NC2=C3C(=NC=N2)N(C=N3)C4C(C(C(O4)CO)O)O
|
23
| 10.187618
| 10.187618
| 0.009188
| -0.042989
| 0.632265
| 253.301
| 238.181
| 253.110279
| 96
| 0
| 0.165212
| -0.504244
| 0.504244
| 0.165212
| 1.052632
| 1.947368
| 2.842105
| 16.303429
| 9.774514
| 2.306548
| -2.340612
| 2.476427
| -2.331306
| 5.817673
| 0.402629
| 2.434559
| 2.06486
| 678.689418
| 12.982763
| 10.479849
| 10.479849
| 9.25402
| 6.648173
| 6.648173
| 5.306625
| 5.306625
| 4.266261
| 4.266261
| 3.430391
| 3.430391
| -2
| 40,360.114527
| 10.88
| 3.746098
| 1.419647
| 111.074933
| 15.529843
| 0
| 11.499024
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 24.265468
| 47.706573
| 11.605292
| 0
| 10.213055
| 0
| 0
| 5.316789
| 0
| 18.883484
| 6.544756
| 47.02219
| 0
| 22.625927
| 5.316789
| 0
| 11.499024
| 0
| 16.757811
| 12.841643
| 0
| 22.732195
| 30.331835
| 0
| 11.126903
| 0
| 52.49
| 0
| 10.213055
| 0
| 11.499024
| 6.041841
| 36.076754
| 11.126903
| 6.066367
| 18.199101
| 11.383156
| 0
| 0
| 0
| 0
| 23.477102
| 5.608604
| -0.033801
| 10.056934
| 1.890646
| 1.000515
| 0
| 0.25
| 19
| 3
| 3
| 1
| 1
| 2
| 2
| 0
| 2
| 3
| 3
| 3
| 0
| 0
| 0
| 0
| 4
| 2.5077
| 73.3593
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 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
|
C1CNC2CC3=C(C4=CC=CC1=C24)C(=C(C=C3)O)O
|
24
| 5.515558
| 5.515558
| 0.364358
| 0.364358
| 0.867228
| 297.398
| 274.214
| 297.172879
| 116
| 0
| 0.160531
| -0.492859
| 0.492859
| 0.160531
| 1
| 1.681818
| 2.363636
| 16.507798
| 9.874375
| 2.24451
| -2.225057
| 2.378226
| -2.238062
| 5.510835
| 0.337545
| 2.730044
| 2.122033
| 639.383485
| 15.526733
| 13.503833
| 13.503833
| 10.723877
| 7.70895
| 7.70895
| 5.881518
| 5.881518
| 4.479856
| 4.479856
| 3.260631
| 3.260631
| -2
| 145,369.371728
| 14.917355
| 6.405827
| 2.813413
| 132.024185
| 14.373636
| 0
| 11.499024
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 30.331835
| 42.291582
| 19.007419
| 14.219595
| 9.473726
| 0
| 0
| 4.89991
| 0
| 12.338728
| 34.35678
| 59.154924
| 0
| 11.499024
| 9.473726
| 0
| 11.499024
| 0
| 39.25669
| 6.420822
| 0
| 22.608261
| 42.464569
| 0
| 0
| 0
| 21.7
| 0
| 0
| 0
| 0
| 5.917906
| 31.009358
| 16.690354
| 14.219595
| 0
| 54.412151
| 9.473726
| 10.987862
| 0
| 2.399424
| 0
| 4.063679
| 1.993384
| 15.017489
| 1.037223
| 2.08166
| 5.585945
| 0.368421
| 22
| 0
| 3
| 0
| 1
| 1
| 2
| 0
| 2
| 3
| 0
| 3
| 3
| 0
| 0
| 0
| 3
| 3.3236
| 89.032
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)OC)OC
|
25
| 3.601341
| 3.601341
| 0.539975
| 0.539975
| 0.739261
| 253.389
| 230.205
| 253.18305
| 100
| 0
| 0.00791
| -0.313915
| 0.313915
| 0.00791
| 0.842105
| 1.421053
| 2.052632
| 14.886824
| 10.06864
| 2.01599
| -2.133803
| 2.039337
| -2.287241
| 5.157418
| 0.53386
| 2.45782
| 1.630004
| 449.631204
| 13.338653
| 11.67928
| 11.67928
| 9.343337
| 7.156301
| 7.156301
| 5.134046
| 5.134046
| 3.362566
| 3.362566
| 2.325467
| 2.325467
| -1.6
| 28,392.739329
| 13.822968
| 7.751562
| 5.271102
| 116.228012
| 5.316789
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 60.663671
| 43.857861
| 6.041841
| 0
| 0
| 0
| 0
| 5.316789
| 0
| 32.228043
| 6.544756
| 71.790574
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 12.586597
| 12.841643
| 0
| 24.471462
| 60.663671
| 0
| 0
| 0
| 12.03
| 0
| 0
| 0
| 0
| 6.041841
| 19.3864
| 17.547725
| 0
| 0
| 72.904196
| 0
| 0
| 0
| 0
| 3.601341
| 2.838492
| 0
| 21.921646
| 3.459541
| 3.345646
| 0
| 0.333333
| 19
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 2
| 1
| 1
| 1
| 7
| 0
| 0
| 0
| 2
| 3.84
| 82.3737
| 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
| 1
| 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
| 1
| 0
|
CC(CC1=CC=CC=C1)NCCCC2=CC=CC=C2
|
26
| 12.727093
| 12.727093
| 0.137217
| -0.950833
| 0.502911
| 358.354
| 340.21
| 358.12772
| 136
| 0
| 0.336752
| -0.459535
| 0.459535
| 0.336752
| 1.307692
| 2.038462
| 2.692308
| 16.629606
| 9.831737
| 2.419514
| -2.264945
| 2.404511
| -2.320278
| 5.937226
| -0.430546
| 3.007108
| 2.253782
| 956.968867
| 19.007707
| 14.769634
| 14.769634
| 12.307438
| 8.059811
| 8.059811
| 6.297298
| 6.297298
| 4.112904
| 4.112904
| 3.135965
| 3.135965
| -3.23
| 690,504.202657
| 17.588462
| 6.583206
| 2.915249
| 148.356637
| 10.053652
| 16.951307
| 0
| 0
| 5.697039
| 5.969305
| 10.114318
| 9.423576
| 0
| 0
| 12.132734
| 44.074642
| 11.260491
| 22.297421
| 19.08375
| 17.002707
| 0
| 15.630115
| 0
| 39.716821
| 0
| 56.541093
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 27.309909
| 9.5314
| 10.114318
| 39.176306
| 45.492363
| 0
| 11.033401
| 0
| 120.39
| 16.810522
| 14.908855
| 0
| 17.37411
| 27.990932
| 0
| 0
| 45.89405
| 0
| 15.630115
| 9.365902
| 10.099539
| 0
| 24.028855
| 22.353708
| 2.174754
| -1.56629
| 5.049865
| -0.36202
| 6.721589
| 0
| 0.352941
| 26
| 1
| 9
| 0
| 1
| 1
| 1
| 1
| 2
| 8
| 1
| 9
| 4
| 0
| 0
| 0
| 3
| 2.6434
| 91.3031
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=C(C(C(=C(N1)C)[N+](=O)[O-])C2=CC=CC3=NON=C32)C(=O)OC(C)C
|
27
| 6.248544
| 6.248544
| 0.425996
| 0.425996
| 0.662439
| 321.877
| 301.717
| 321.106646
| 112
| 0
| 0.165473
| -0.317308
| 0.317308
| 0.165473
| 1.47619
| 2.238095
| 2.952381
| 35.495692
| 10.136828
| 2.23631
| -2.25909
| 2.304446
| -2.339088
| 7.796638
| 0.208018
| 2.613532
| 2.074377
| 715.870655
| 15.1459
| 12.59754
| 14.247896
| 9.952397
| 7.204674
| 8.029852
| 6.014993
| 6.851429
| 4.042923
| 4.602562
| 2.896997
| 3.421437
| -0.97
| 57,382.697695
| 14.946157
| 5.670392
| 2.84689
| 135.559059
| 4.5671
| 0
| 5.156436
| 0
| 0
| 0
| 4.89991
| 4.983979
| 0
| 12.628789
| 23.250065
| 38.467397
| 30.698743
| 11.033401
| 0
| 35.26313
| 0
| 14.450988
| 0
| 45.059002
| 6.544756
| 34.367944
| 0
| 0
| 0
| 0
| 0
| 24.229729
| 27.037585
| 13.089513
| 0
| 26.334663
| 28.938295
| 5.022633
| 11.033401
| 0
| 21.06
| 0
| 0
| 0
| 0
| 6.041841
| 35.33004
| 16.653257
| 0
| 6.066367
| 59.993376
| 11.60094
| 2.205645
| 10.781553
| 7.003794
| 1.51077
| 4.699417
| 0
| 4.408013
| 2.276542
| 9.280932
| 0
| 0.4375
| 21
| 0
| 3
| 0
| 1
| 1
| 1
| 1
| 2
| 4
| 1
| 5
| 2
| 0
| 0
| 0
| 3
| 4.1487
| 91.298
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1CN2C3=C(CN1CC=C(C)C)C=C(C=C3N=C2S)Cl
|
28
| 12.007949
| 12.007949
| 0.081562
| -0.777917
| 0.679382
| 440.135
| 424.007
| 437.957852
| 120
| 0
| 0.244163
| -0.369423
| 0.369423
| 0.244163
| 1.130435
| 1.73913
| 2.26087
| 79.919764
| 10.023595
| 2.238433
| -2.212784
| 2.334528
| -2.286305
| 9.10846
| -0.118414
| 2.450346
| 2.521357
| 754.933839
| 17.1459
| 12.691228
| 15.863221
| 10.807438
| 6.922964
| 8.508961
| 5.220277
| 6.928951
| 3.427107
| 4.810109
| 2.31206
| 3.768328
| -1.66
| 100,503.376149
| 17.690087
| 7.274177
| 4.003213
| 151.2611
| 11.050456
| 6.041841
| 5.783245
| 5.90718
| 0
| 0
| 9.589074
| 0
| 0
| 0
| 43.992622
| 43.676394
| 25.759728
| 0
| 9.589074
| 49.237699
| 0
| 0
| 5.733667
| 19.889315
| 5.316789
| 62.033996
| 0
| 0
| 11.050456
| 5.687386
| 0
| 31.859888
| 11.690425
| 4.794537
| 6.923737
| 34.45047
| 45.343641
| 0
| 0
| 0
| 72.19
| 11.949021
| 9.589074
| 0
| 5.783245
| 16.814289
| 14.508891
| 6.923737
| 6.066367
| 37.255573
| 37.176676
| 5.733667
| 1.500376
| 6.893213
| 23.832484
| 3.111806
| 8.365459
| -0.615258
| 10.169666
| 0
| 3.40892
| 0
| 0.176471
| 23
| 3
| 4
| 0
| 0
| 0
| 2
| 0
| 2
| 3
| 2
| 6
| 5
| 0
| 0
| 0
| 2
| 4.36112
| 98.5836
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC1=CC(=C(C=C1)C(=O)C)NC(C2=C(C=CC=C2Br)Br)C(=O)N
|
29
| 12.666473
| 12.666473
| 0.292586
| -1.299064
| 0.625774
| 359.451
| 338.283
| 359.130363
| 132
| 0
| 0.197301
| -0.493102
| 0.493102
| 0.197301
| 1.2
| 2.04
| 2.84
| 32.197279
| 10.191377
| 2.143918
| -2.110952
| 2.221381
| -2.063208
| 7.836006
| 0.171585
| 3.057036
| 1.719427
| 845.883723
| 17.648054
| 14.319949
| 15.136446
| 12.185872
| 8.08112
| 9.400052
| 5.624561
| 6.990979
| 3.86023
| 5.020511
| 2.476
| 3.576067
| -2.25
| 698,309.593373
| 17.5691
| 8.22144
| 4.236502
| 148.609616
| 14.457704
| 5.749512
| 5.156436
| 0
| 0
| 0
| 9.192877
| 4.983979
| 0
| 0
| 12.132734
| 25.122838
| 31.897796
| 39.886634
| 13.682624
| 21.83297
| 0
| 14.951936
| 0
| 24.253849
| 20.323561
| 47.786058
| 0
| 5.749512
| 4.736863
| 0
| 5.749512
| 0
| 39.484396
| 21.289286
| 6.923737
| 17.678201
| 41.685115
| 0
| 11.033401
| 0
| 77.1
| 10.799569
| 4.208898
| 0
| 0
| 24.123054
| 34.461114
| 0
| 13.306641
| 37.255573
| 14.951936
| 9.473726
| 23.456222
| 0
| 11.879469
| 0.466496
| 3.350857
| 1.058983
| 9.468801
| 2.502316
| 3.168331
| 0.370747
| 0.333333
| 25
| 1
| 6
| 0
| 0
| 0
| 1
| 2
| 3
| 5
| 1
| 7
| 8
| 0
| 0
| 0
| 3
| 2.98942
| 97.1681
| 0
| 0
| 0
| 0
| 0
| 3
| 1
| 0
| 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
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
|
CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCCCOC
|
30
| 12.083387
| 12.083387
| 0.045143
| -4.392062
| 0.087976
| 536.735
| 479.279
| 536.395424
| 216
| 0
| 0.267671
| -0.756118
| 0.756118
| 0.267671
| 0.833333
| 1.305556
| 1.75
| 31.204695
| 10.037433
| 2.169386
| -2.278246
| 2.377559
| -2.377104
| 7.454019
| -0.87
| 2.802669
| 3.647964
| 570.957352
| 27.125263
| 24.063403
| 24.95783
| 17.093465
| 14.2943
| 15.754894
| 10.95167
| 12.362495
| 6.297678
| 7.261779
| 3.821415
| 4.550049
| -0.5
| 27,666,436.109101
| 35.5
| 22.480839
| 25.162222
| 221.593416
| 28.477588
| 13.151638
| 0
| 5.90718
| 7.822697
| 0
| 9.359585
| 0
| 0
| 0
| 96.81524
| 6.420822
| 20.075376
| 33.853864
| 32.520385
| 13.729877
| 0
| 5.316789
| 0
| 115.76085
| 54.55609
| 0
| 0
| 0
| 10.2102
| 0
| 0
| 7.822697
| 71.050267
| 23.143943
| 0
| 109.656883
| 0
| 0
| 0
| 0
| 96.92
| 13.926664
| 14.252997
| 0
| 25.6657
| 17.448609
| 12.841643
| 90.580479
| 0
| 21.143016
| 12.240526
| 13.784357
| 27.490498
| 0
| 23.959911
| 2.803595
| 0
| -0.045143
| 0
| 19.320933
| 2.864905
| 2.910857
| 0.962963
| 36
| 1
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 1
| 9
| 26
| 0
| 0
| 0
| 0
| 5.5869
| 145.7626
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 13
| 0
|
CCCCCCCCCCCCCCCCCC(=O)NCC(COP(=O)([O-])OCC[N+](C)(C)C)OC
|
31
| 12.095732
| 12.095732
| 0.029518
| -4.142062
| 0.077297
| 537.743
| 479.279
| 537.402701
| 216
| 0
| 0.471985
| -0.377196
| 0.471985
| 0.377196
| 0.833333
| 1.305556
| 1.75
| 31.204695
| 10.037433
| 2.243254
| -2.239917
| 2.426808
| -2.372478
| 7.469337
| -0.869966
| 2.802669
| 3.647964
| 570.957352
| 27.125263
| 24.102368
| 24.996795
| 17.093465
| 14.311726
| 15.807171
| 10.973012
| 12.426521
| 6.307739
| 7.291961
| 3.827876
| 4.569433
| -0.5
| 27,666,436.109101
| 35.5
| 22.480839
| 25.162222
| 221.593416
| 19.430094
| 13.151638
| 0
| 5.90718
| 0
| 7.822697
| 13.842032
| 4.565048
| 0
| 0
| 96.81524
| 6.420822
| 20.075376
| 33.853864
| 32.520385
| 13.729877
| 0
| 5.316789
| 0
| 115.76085
| 54.55609
| 0
| 0
| 0
| 5.316789
| 0
| 0
| 7.822697
| 75.943679
| 23.143943
| 0
| 109.656883
| 0
| 0
| 0
| 0
| 94.09
| 13.926664
| 14.252997
| 0
| 25.6657
| 17.448609
| 12.841643
| 90.580479
| 0
| 21.143016
| 12.240526
| 13.784357
| 27.879387
| 0
| 21.892277
| 2.824003
| 0
| -0.029518
| 0
| 19.437634
| 3.059283
| 3.242489
| 0.962963
| 36
| 2
| 8
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 2
| 9
| 26
| 0
| 0
| 0
| 0
| 6.2189
| 147.9814
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 13
| 0
|
CCCCCCCCCCCCCCCCCC(=O)NCC(COP(=O)(O)OCC[N+](C)(C)C)OC
|
32
| 9.726528
| 9.726528
| 0.090185
| -0.420185
| 0.707819
| 165.236
| 150.116
| 165.115364
| 66
| 0
| 0.093965
| -0.386793
| 0.386793
| 0.093965
| 1.25
| 1.833333
| 2.333333
| 16.268421
| 10.042307
| 2.123918
| -2.174765
| 2.145997
| -2.280715
| 5.179029
| 0.139889
| 2.167053
| 2.711041
| 222.540006
| 8.974691
| 7.488665
| 7.488665
| 5.753219
| 4.156916
| 4.156916
| 2.932871
| 2.932871
| 2.070042
| 2.070042
| 1.09676
| 1.09676
| -0.86
| 606.774939
| 9.229767
| 4.236737
| 2.061453
| 73.235268
| 10.423316
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 30.331835
| 19.534861
| 6.041841
| 6.103966
| 5.106527
| 0
| 0
| 5.316789
| 0
| 19.069544
| 7.047672
| 35.895287
| 0
| 0
| 5.316789
| 0
| 0
| 0
| 18.19604
| 0
| 0
| 18.591155
| 30.331835
| 0
| 0
| 0
| 32.26
| 6.103966
| 5.106527
| 0
| 6.041841
| 0
| 5.563451
| 0
| 0
| 44.303245
| 5.316789
| 0
| 0
| 0
| 0
| 12.739695
| 0.957731
| 0
| 9.756
| -0.420185
| 1.956019
| 1.844074
| 0.4
| 12
| 2
| 2
| 0
| 0
| 0
| 1
| 0
| 1
| 2
| 2
| 2
| 3
| 0
| 0
| 0
| 1
| 1.3279
| 49.9235
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
CC(C(C1=CC=CC=C1)O)NC
|
33
| 12.490434
| 12.490434
| 0.034819
| -0.802332
| 0.542437
| 364.781
| 347.645
| 364.071366
| 132
| 0
| 0.342036
| -0.506895
| 0.506895
| 0.342036
| 1.2
| 1.96
| 2.72
| 35.495692
| 9.99528
| 2.380879
| -2.163284
| 2.373689
| -2.193786
| 6.33336
| -0.113535
| 3.253094
| 2.014635
| 782.261236
| 18.137464
| 13.438401
| 14.194329
| 11.863081
| 7.839321
| 8.217285
| 6.060239
| 6.438203
| 4.064545
| 4.486291
| 2.779775
| 2.995636
| -2.31
| 539,079.976321
| 17.511019
| 6.897395
| 3.857476
| 148.861709
| 19.686781
| 29.270408
| 5.783245
| 0
| 0
| 5.969305
| 4.794537
| 4.794537
| 0
| 0
| 29.829
| 12.999757
| 24.471462
| 11.1266
| 29.275855
| 23.35349
| 0
| 0
| 0
| 38.07728
| 0
| 46.519984
| 0
| 11.499024
| 0
| 0
| 11.499024
| 11.60094
| 40.277504
| 20.689085
| 0
| 29.265999
| 30.370447
| 5.022633
| 0
| 0
| 96.36
| 23.572295
| 19.802129
| 0
| 40.561536
| 6.420822
| 6.066367
| 6.07602
| 19.075777
| 6.07602
| 0
| 21.074666
| 10.810129
| 6.05207
| 24.617847
| 19.716224
| -0.176045
| -2.044767
| 0.957644
| 6.126408
| 1.718268
| 0
| 0.333333
| 25
| 2
| 6
| 0
| 2
| 2
| 1
| 0
| 1
| 6
| 2
| 7
| 0
| 0
| 1
| 1
| 3
| 2.6916
| 89.9281
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 1
| 1
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 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
|
CC1CC2C(O2)C=CC=CC(=O)CC3=C(C(=CC(=C3Cl)O)O)C(=O)O1
|
34
| 12.129011
| 12.129011
| 0.118222
| -0.118222
| 0.40994
| 520.946
| 512.882
| 518.796651
| 106
| 0
| 0.255887
| -0.505581
| 0.505581
| 0.255887
| 1.142857
| 1.809524
| 2.47619
| 126.912704
| 10.040063
| 2.237779
| -2.037348
| 2.370576
| -2.029773
| 14.111918
| -0.110326
| 2.722271
| 2.128095
| 779.250894
| 15.1459
| 10.453457
| 15.782948
| 9.952397
| 5.964762
| 8.629508
| 4.5352
| 7.489506
| 3.114839
| 4.994807
| 2.138687
| 3.851757
| -0.86
| 65,889.843222
| 15.051788
| 5.73471
| 2.886017
| 151.390441
| 10.423316
| 5.749512
| 0
| 0
| 5.90718
| 0
| 4.794537
| 0
| 0
| 0
| 0
| 96.422065
| 20.394125
| 8.945439
| 9.901065
| 77.694449
| 0
| 0
| 0
| 0
| 5.316789
| 53.97436
| 0
| 5.749512
| 5.316789
| 5.687386
| 5.749512
| 54.450758
| 11.013707
| 4.794537
| 3.570182
| 11.126903
| 39.277274
| 0
| 11.649125
| 0
| 49.33
| 0
| 9.901065
| 0
| 11.656692
| 14.518544
| 20.384472
| 0
| 12.132734
| 24.275121
| 59.767547
| 0
| 2.219267
| 8.809378
| 12.129011
| 12.595214
| 3.159456
| 0.023418
| 9.372541
| 1.811713
| 0
| 0
| 0
| 21
| 2
| 3
| 0
| 1
| 1
| 2
| 0
| 2
| 2
| 2
| 6
| 1
| 0
| 0
| 0
| 3
| 5.0145
| 99.1665
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1=CC2=C(C=C1I)C(=CC3=CC(=C(C(=C3)Br)O)Br)C(=O)N2
|
35
| 13.646561
| 13.646561
| 0.083443
| -0.083443
| 0.318664
| 473.594
| 446.378
| 473.166079
| 174
| 0
| 0.194628
| -0.507966
| 0.507966
| 0.194628
| 0.882353
| 1.588235
| 2.323529
| 32.133534
| 9.972518
| 2.217466
| -2.25647
| 2.411107
| -2.327784
| 7.224421
| 0.103628
| 3.233689
| 1.388562
| 1,288.742785
| 23.492989
| 18.866986
| 19.683483
| 16.58052
| 11.631837
| 12.448333
| 8.637787
| 9.689986
| 6.271602
| 7.473231
| 4.449269
| 5.687564
| -3.35
| 88,638,046.157562
| 22.442612
| 9.872689
| 4.786073
| 202.404694
| 14.949918
| 23.855417
| 5.783245
| 0
| 0
| 0
| 9.694447
| 0
| 0
| 11.336786
| 6.420822
| 98.224645
| 32.634951
| 0
| 19.744455
| 27.206175
| 0
| 4.89991
| 0
| 19.262465
| 26.241151
| 77.856941
| 0
| 27.689134
| 4.736863
| 0
| 17.248535
| 11.336786
| 47.137361
| 0
| 0
| 35.183905
| 66.730038
| 0
| 20.526743
| 0
| 70
| 0
| 15.007592
| 0
| 17.282269
| 17.733785
| 45.910524
| 30.599251
| 42.464569
| 24.265468
| 4.89991
| 4.736863
| 6.75661
| 1.45594
| 16.895255
| 20.439538
| 2.027913
| 1.008903
| 19.219442
| 3.848741
| 3.847657
| 0
| 0.25
| 34
| 2
| 5
| 0
| 1
| 1
| 3
| 1
| 4
| 6
| 2
| 6
| 7
| 0
| 1
| 1
| 5
| 6.0752
| 136.2511
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 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
| 2
| 2
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
|
C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O
|
36
| 13.107922
| 13.107922
| 0.033471
| -3.748318
| 0.646392
| 416.474
| 395.306
| 416.120606
| 152
| 0
| 0.304657
| -0.481181
| 0.481181
| 0.304657
| 1.172414
| 1.896552
| 2.62069
| 32.233272
| 9.918187
| 2.282587
| -2.246621
| 2.326154
| -2.385422
| 7.891313
| -0.136762
| 2.994124
| 1.6215
| 1,169.359299
| 20.595647
| 15.637071
| 16.453568
| 13.848174
| 9.436286
| 10.919449
| 7.252704
| 8.966684
| 5.369289
| 6.905692
| 4.065639
| 5.336127
| -2.71
| 4,103,818.744539
| 19.599703
| 7.606634
| 3.902338
| 167.569987
| 9.673627
| 5.817221
| 0
| 10.023291
| 0
| 5.969305
| 4.794537
| 17.530307
| 0
| 0
| 18.199101
| 55.157752
| 29.18345
| 11.316305
| 22.709277
| 26.895521
| 0
| 9.289195
| 0
| 43.165367
| 0
| 65.605537
| 0
| 0
| 4.722095
| 4.390415
| 0
| 0
| 30.10257
| 34.204228
| 5.817221
| 24.099023
| 53.42642
| 0
| 10.902925
| 0
| 88.4
| 21.809817
| 17.602749
| 0
| 17.358146
| 25.807221
| 34.293039
| 12.132734
| 0
| 28.832568
| 4.722095
| 5.106527
| 43.227293
| 0
| 11.085414
| 10.096442
| 3.106034
| -1.33546
| 12.280608
| 1.818588
| 0.386065
| -3.748318
| 0.285714
| 29
| 2
| 6
| 1
| 0
| 1
| 2
| 1
| 3
| 4
| 2
| 8
| 6
| 0
| 0
| 0
| 4
| 3.0909
| 106.7253
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 2
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
C1CC2=C(CC1NS(=O)(=O)C3=CC=C(C=C3)F)C4=CC=CC=C4N2CCC(=O)O
|
37
| 12.426161
| 12.426161
| 0.004722
| -0.004722
| 0.900873
| 245.326
| 226.174
| 245.152812
| 96
| 0
| 0.294534
| -0.376882
| 0.376882
| 0.294534
| 1.166667
| 1.777778
| 2.333333
| 16.144101
| 10.290299
| 2.154699
| -2.075517
| 2.138801
| -2.221784
| 5.491099
| 0.629728
| 2.543216
| 2.603961
| 593.491932
| 13.284093
| 11.266777
| 11.266777
| 8.519745
| 6.126217
| 6.126217
| 4.73556
| 4.73556
| 2.987225
| 2.987225
| 2.023209
| 2.023209
| -1.97
| 12,380.374609
| 12.485967
| 4.72229
| 2.056945
| 106.841797
| 5.316789
| 5.687386
| 0
| 0
| 5.559267
| 0
| 9.47634
| 4.681803
| 0
| 0
| 18.199101
| 32.903946
| 13.089513
| 11.381314
| 0
| 5.687386
| 0
| 9.363606
| 7.047672
| 26.813052
| 5.316789
| 46.379567
| 0
| 5.687386
| 10.876055
| 5.687386
| 0
| 0
| 15.405447
| 7.047672
| 6.923737
| 19.541402
| 35.126373
| 0
| 5.687386
| 0
| 38.96
| 0
| 4.794537
| 0
| 11.601108
| 5.687386
| 11.381314
| 0
| 4.681803
| 62.832522
| 5.316789
| 0
| 3.557963
| 0
| 12.426161
| 3.218128
| 2.494178
| 0
| 9.902511
| 0
| 6.003004
| 1.898056
| 0.357143
| 18
| 1
| 4
| 0
| 0
| 0
| 1
| 1
| 2
| 4
| 1
| 4
| 3
| 0
| 0
| 0
| 2
| 2.30472
| 74.5057
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 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=C(C(=O)N(N1C)C2=CC=CC=C2)NC(C)C
|
End of preview. Expand
in Data Studio
No dataset card yet
- Downloads last month
- 14