index
int64 1
134k
| A
float64 0
620k
| B
float64 0.34
438
| C
float64 0.33
283
| mu
float64 0
29.6
| alpha
float64 6.31
197
| homo
float64 -0.43
-0.1
| lumo
float64 -0.18
0.19
| gap
float64 0.02
0.62
| r2
float64 19
3.37k
| zpve
float64 0.02
0.27
| U0
float64 -714.57
-40.48
| U
float64 -714.56
-40.48
| H
float64 -714.56
-40.48
| G
float64 -714.6
-40.5
| Cv
float64 6
47
| smiles
stringlengths 1
28
| canonsmiles
stringlengths 1
34
| isSmilesEqual
bool 2
classes | generic_scaffold
stringlengths 1
21
| scaffold
stringlengths 0
31
| rdkit_WT
float64 16
152
| rdkit_MR
float64 3.61
43.7
| rdkit_LogP
float64 -4.91
3.76
| rdkit_HA
float64 0
7
| rdkit_HD
float64 0
5
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
41,711
| 3.84999
| 1.43473
| 1.23448
| 1.4917
| 80.13
| -0.2235
| 0.0153
| 0.2388
| 1,045.5554
| 0.162328
| -385.891696
| -385.884801
| -385.883857
| -385.922664
| 28.408
|
C1OCC23C=CCC2C13
|
C1=CC23COCC2C3C1
| false
|
C1CC2C3CCCC23C1
|
C1=CC23COCC2C3C1
| 122.167
| 33.989
| 1.2089
| 1
| 0
|
18,691
| 3.14409
| 2.36135
| 1.51101
| 4.5516
| 64.27
| -0.2561
| 0.0073
| 0.2634
| 828.9647
| 0.132801
| -383.769708
| -383.763078
| -383.762133
| -383.800711
| 25.504
|
O=C1OCCC2CC12
|
O=C1OCCC2CC12
| true
|
CC1CCCC2CC12
|
O=C1OCCC2CC12
| 112.128
| 27.173
| 0.5694
| 2
| 0
|
62,004
| 3.99306
| 0.74577
| 0.64479
| 4.9569
| 67.55
| -0.2608
| 0.0007
| 0.2615
| 1,625.4156
| 0.12359
| -471.246956
| -471.237065
| -471.236121
| -471.283332
| 34.575
|
NC(=O)NCC(O)C#N
|
N#CC(O)CNC(N)=O
| false
|
CCC(C)CCC(C)C
| 129.119
| 29.2059
| -1.46082
| 3
| 3
|
|
85,003
| 2.1741
| 1.60782
| 0.99313
| 4.2304
| 83.59
| -0.2356
| -0.0124
| 0.2232
| 1,233.1848
| 0.169681
| -403.223438
| -403.213371
| -403.212426
| -403.258943
| 36.029
|
CC1NC(=O)C(C)=C1C
|
CC1=C(C)C(C)NC1=O
| false
|
CC1CC(C)C(C)C1C
|
O=C1C=CCN1
| 125.171
| 35.9787
| 0.8411
| 1
| 1
|
127,705
| 3.2922
| 1.50845
| 1.04127
| 5.568
| 71.86
| -0.232
| -0.0566
| 0.1754
| 1,072.0627
| 0.10136
| -466.164753
| -466.156658
| -466.155714
| -466.197504
| 29.362
|
CN1N=NC(=O)C(N)=N1
|
Cn1nnc(=O)c(N)n1
| false
|
CC1CCC(C)C(C)C1
|
O=c1cn[nH]nn1
| 127.107
| 29.4804
| -1.8475
| 6
| 1
|
35,879
| 2.21868
| 1.57366
| 1.1056
| 4.7843
| 77.43
| -0.2475
| 0.019
| 0.2665
| 1,120.5464
| 0.136754
| -380.845768
| -380.836984
| -380.83604
| -380.880777
| 31.823
|
C#CC1CCNC1C#N
|
C#CC1CCNC1C#N
| true
|
CCC1CCCC1CC
|
C1CCNC1
| 120.155
| 34.3437
| 0.12128
| 2
| 1
|
129,333
| 5.72602
| 0.98077
| 0.83735
| 4.1153
| 74.57
| -0.2584
| -0.0896
| 0.1687
| 1,260.8995
| 0.090053
| -445.059178
| -445.051763
| -445.050819
| -445.091677
| 26.46
|
N=CNC1=CN=NN=N1
|
N=CNc1cnnnn1
| false
|
CCCC1CCCCC1
|
c1cnnnn1
| 124.107
| 30.0284
| -0.71443
| 5
| 2
|
112,513
| 3.60645
| 0.94277
| 0.8501
| 3.6422
| 80.3
| -0.277
| 0.0211
| 0.2981
| 1,415.5236
| 0.170398
| -403.158602
| -403.149027
| -403.148083
| -403.193308
| 35.103
|
CCC1CC(C#N)C1O
|
CCC1CC(C#N)C1O
| true
|
CCC1CC(CC)C1C
|
C1CCC1
| 125.171
| 33.5078
| 0.91698
| 2
| 1
|
23,718
| 5.87275
| 1.4784
| 1.18108
| 2.216
| 55.08
| -0.2567
| -0.0437
| 0.213
| 868.277
| 0.072602
| -446.709135
| -446.703401
| -446.702457
| -446.739158
| 21.795
|
FC1=CN=C(F)C=C1
|
Fc1ccc(F)nc1
| false
|
CC1CCC(C)CC1
|
c1ccncc1
| 115.082
| 24.153
| 1.3598
| 1
| 0
|
132,106
| 3.06752
| 1.4284
| 0.97537
| 3.4589
| 74
| -0.19
| -0.0374
| 0.1526
| 1,102.124
| 0.10079
| -477.998851
| -477.99116
| -477.990216
| -478.030922
| 29.637
|
NC1=C(F)C=CC(=N)O1
|
N=c1ccc(F)c(N)o1
| false
|
CC1CCC(C)C(C)C1
|
N=c1cccco1
| 128.106
| 28.9331
| 0.48037
| 3
| 2
|
22,598
| 2.91239
| 1.22503
| 1.03239
| 1.7013
| 77.49
| -0.2415
| 0.0147
| 0.2562
| 1,217.1711
| 0.144656
| -438.970288
| -438.961178
| -438.960234
| -439.003737
| 34.207
|
CC1C2OC1(C)C2=NO
|
CC1C2OC1(C)C2=NO
| true
|
CCC1C2CC1(C)C2C
|
N=C1C2CC1O2
| 127.143
| 31.6635
| 0.6238
| 3
| 1
|
52,478
| 5.46168
| 0.52068
| 0.49391
| 3.0856
| 91.58
| -0.2402
| -0.0509
| 0.1893
| 2,163.6867
| 0.108772
| -420.585022
| -420.574862
| -420.573918
| -420.62381
| 33.762
|
CC#CC#CC(O)C=O
|
CC#CC#CC(O)C=O
| true
|
CCCCCC(C)CC
| 122.123
| 33.2968
| -0.4271
| 2
| 1
|
|
107,436
| 3.05756
| 1.43663
| 1.21548
| 1.9702
| 77.91
| -0.2219
| 0.0792
| 0.301
| 1,101.5411
| 0.171701
| -403.093541
| -403.085522
| -403.084578
| -403.125852
| 31.723
|
COC12CC1CN1CC21
|
COC12CC1CN1CC12
| false
|
CCC12CC1CC1CC12
|
C1C2CN3CC3C12
| 125.171
| 33.208
| 0.0893
| 2
| 0
|
124,435
| 3.32066
| 1.21628
| 1.10278
| 3.8731
| 67.22
| -0.3044
| -0.0463
| 0.2581
| 1,105.4794
| 0.102109
| -429.038494
| -429.03062
| -429.029676
| -429.072375
| 27.271
|
CC(C#N)N1N=CN=N1
|
CC(C#N)n1ncnn1
| false
|
CCC(C)C1CCCC1
|
c1nn[nH]n1
| 123.119
| 28.141
| -0.24232
| 5
| 0
|
10,930
| 5.65789
| 1.37798
| 1.27232
| 4.1378
| 69.47
| -0.2707
| 0.0233
| 0.294
| 968.7758
| 0.131276
| -342.764896
| -342.757477
| -342.756532
| -342.796516
| 27.752
|
CC12CC(C#N)C1N2
|
CC12CC(C#N)C1N2
| true
|
CCC1CC2(C)CC12
|
C1CC2NC12
| 108.144
| 29.0487
| 0.26038
| 2
| 1
|
23,874
| 3.06645
| 1.76273
| 1.42296
| 2.0789
| 40.76
| -0.3327
| -0.0105
| 0.3222
| 817.7646
| 0.055896
| -544.965185
| -544.957689
| -544.956745
| -544.99759
| 25.742
|
OC(C#N)C(F)(F)F
|
N#CC(O)C(F)(F)F
| false
|
CCC(C)C(C)(C)C
| 125.049
| 17.6748
| 0.43318
| 2
| 1
|
|
26,671
| 2.3301
| 1.54277
| 0.9398
| 1.5951
| 77.03
| -0.1563
| 0.0643
| 0.2206
| 1,223.6625
| 0.147875
| -435.291222
| -435.281182
| -435.280238
| -435.32555
| 36.686
|
CC1=C(N)C(N)=C(O)N1
|
Cc1[nH]c(O)c(N)c1N
| false
|
CC1CC(C)C(C)C1C
|
c1cc[nH]c1
| 127.147
| 36.0193
| 0.19312
| 3
| 4
|
43,531
| 2.64402
| 1.46141
| 1.06174
| 2.4263
| 69.39
| -0.267
| -0.0088
| 0.2582
| 1,084.3976
| 0.100585
| -432.834332
| -432.826373
| -432.825429
| -432.867111
| 29.078
|
N=C1NC(C#N)C11CO1
|
N#CC1NC(=N)C12CO2
| false
|
CCC1CC(C)C12CC2
|
N=C1NCC12CO2
| 123.115
| 28.9464
| -0.77195
| 3
| 2
|
65,798
| 2.20924
| 1.65229
| 1.42415
| 4.7986
| 68.02
| -0.2716
| -0.0801
| 0.1915
| 972.3326
| 0.100641
| -436.722749
| -436.714844
| -436.7139
| -436.755484
| 29.109
|
OC1(CC=CC1=O)C#N
|
N#CC1(O)CC=CC1=O
| false
|
CCC1(C)CCCC1C
|
O=C1C=CCC1
| 123.111
| 29.3268
| -0.22992
| 3
| 1
|
81,100
| 2.13906
| 1.63832
| 1.22851
| 4.3173
| 63.19
| -0.2533
| -0.0406
| 0.2127
| 1,034.4338
| 0.109981
| -494.821433
| -494.813184
| -494.81224
| -494.854454
| 30.49
|
OC1C2OC1(C=O)C2O
|
O=CC12OC(C1O)C2O
| false
|
CCC12CC(C1C)C2C
|
C1C2CC1O2
| 130.099
| 25.6816
| -1.9417
| 4
| 2
|
118,954
| 2.97206
| 0.89654
| 0.85696
| 2.3234
| 81.46
| -0.2428
| 0.0759
| 0.3187
| 1,504.3517
| 0.203746
| -425.412054
| -425.401458
| -425.400514
| -425.447969
| 38.727
|
CC1COC1(C)CCO
|
CC1COC1(C)CCO
| true
|
CCCC1(C)CCC1C
|
C1COC1
| 130.187
| 35.2238
| 0.7938
| 2
| 1
|
80,259
| 2.28038
| 2.03398
| 1.56518
| 4.9118
| 68.31
| -0.2298
| -0.0135
| 0.2163
| 901.5145
| 0.126476
| -437.907869
| -437.900837
| -437.899893
| -437.93896
| 28.489
|
OC1C2NC(=O)C1C=C2
|
O=C1NC2C=CC1C2O
| false
|
CC1CC2CCC1C2C
|
O=C1NC2C=CC1C2
| 125.127
| 30.5675
| -0.9683
| 2
| 2
|
58,199
| 2.14286
| 1.11378
| 1.0221
| 3.0082
| 82.15
| -0.2803
| 0.0295
| 0.3098
| 1,365.5258
| 0.191758
| -404.377
| -404.366042
| -404.365098
| -404.412998
| 39.862
|
CC(C)C(O)C(C)C#N
|
CC(C)C(O)C(C)C#N
| true
|
CCC(C)C(C)C(C)C
| 127.187
| 35.6218
| 1.16298
| 2
| 1
|
|
17,303
| 3.2027
| 2.51699
| 1.91266
| 3.7994
| 59.98
| -0.2356
| 0.0511
| 0.2867
| 730.4868
| 0.119094
| -399.703373
| -399.696974
| -399.69603
| -399.733476
| 25.712
|
OC12COC1C1NC21
|
OC12COC1C1NC12
| false
|
CC12CCC1C1CC12
|
C1OC2C1C1NC12
| 113.116
| 25.4015
| -1.5297
| 3
| 2
|
25,723
| 2.72523
| 1.60793
| 1.01762
| 2.953
| 72.63
| -0.2277
| -0.0492
| 0.1785
| 1,100.5664
| 0.112218
| -457.826149
| -457.818094
| -457.81715
| -457.859824
| 29.163
|
CC(=O)C1=C(O)C=CO1
|
CC(=O)c1occc1O
| false
|
CC(C)C1CCCC1C
|
c1ccoc1
| 126.111
| 30.3773
| 1.1878
| 3
| 1
|
97,293
| 2.1911
| 1.30987
| 1.02715
| 4.2162
| 81.55
| -0.2448
| 0.0016
| 0.2464
| 1,255.2377
| 0.145871
| -398.112924
| -398.103304
| -398.10236
| -398.147563
| 33.986
|
CN=CN1C(C)C1C#N
|
CN=CN1C(C)C1C#N
| true
|
CCCC1C(C)C1CC
|
C1CN1
| 123.159
| 35.118
| 0.24078
| 2
| 0
|
81,947
| 2.38036
| 1.77642
| 1.192
| 4.3231
| 70.83
| -0.2346
| -0.0208
| 0.2139
| 1,054.4836
| 0.147646
| -439.086186
| -439.077656
| -439.076712
| -439.119594
| 32.073
|
CC1C2NC2C(O)C1=O
|
CC1C(=O)C(O)C2NC12
| false
|
CC1C(C)C2CC2C1C
|
O=C1CC2NC2C1
| 127.143
| 30.8895
| -1.0935
| 3
| 2
|
7,377
| 2.67667
| 1.61887
| 1.42893
| 4.4349
| 59.93
| -0.2504
| 0.015
| 0.2654
| 964.5987
| 0.142583
| -438.161526
| -438.153044
| -438.152099
| -438.195028
| 30.431
|
C[NH2+]CC(O)C([O-])=O
|
C[NH2+]CC(O)C(=O)[O-]
| false
|
CCCC(C)C(C)C
| 119.12
| 23.7302
| -3.7096
| 3
| 2
|
|
6,161
| 3.38263
| 1.40353
| 1.28028
| 2.6287
| 77.08
| -0.239
| -0.0098
| 0.2292
| 1,082.5603
| 0.174542
| -349.029619
| -349.020316
| -349.019372
| -349.063213
| 34.365
|
CC(=O)C1CC1(C)C
|
CC(=O)C1CC1(C)C
| true
|
CC(C)C1CC1(C)C
|
C1CC1
| 112.172
| 32.569
| 1.6215
| 1
| 0
|
11,281
| 5.26947
| 1.24131
| 1.07488
| 0.8997
| 74.12
| -0.2514
| 0.0516
| 0.303
| 1,112.7093
| 0.153535
| -347.78253
| -347.774333
| -347.773389
| -347.815898
| 30.504
|
CC1CC(CO1)C#C
|
C#CC1COC(C)C1
| false
|
CCC1CCC(C)C1
|
C1CCOC1
| 110.156
| 32.354
| 1.0446
| 1
| 0
|
46,354
| 3.33088
| 1.12343
| 0.88445
| 0.9781
| 76.19
| -0.2367
| -0.024
| 0.2127
| 1,310.1487
| 0.158591
| -423.013467
| -423.004776
| -423.003832
| -423.048472
| 31.198
|
O=C1CCC1C1CCO1
|
O=C1CCC1C1CCO1
| true
|
CC1CCC1C1CCC1
|
O=C1CCC1C1CCO1
| 126.155
| 32.088
| 0.7544
| 2
| 0
|
123,421
| 4.97684
| 0.92704
| 0.84146
| 6.2668
| 76.45
| -0.246
| 0.0196
| 0.2656
| 1,367.8438
| 0.149891
| -398.127136
| -398.119178
| -398.118234
| -398.161372
| 29.16
|
C(C1CC1)N1C=NN=C1
|
c1nncn1CC1CC1
| false
|
C1CCC(CC2CC2)C1
|
c1nncn1CC1CC1
| 123.159
| 32.746
| 0.6881
| 3
| 0
|
125,308
| 3.17589
| 1.59253
| 1.07474
| 3.4796
| 77.8
| -0.2242
| -0.0192
| 0.205
| 1,073.7205
| 0.125855
| -400.758092
| -400.75097
| -400.750026
| -400.789509
| 27.79
|
CC1=CCC2=NOC=C12
|
CC1=CCc2nocc21
| false
|
CC1CCC2CCCC12
|
C1=Cc2conc2C1
| 121.139
| 33.858
| 1.634
| 2
| 0
|
27,039
| 2.37832
| 1.4913
| 0.92184
| 7.1364
| 70.52
| -0.2383
| -0.0608
| 0.1775
| 1,177.1479
| 0.100412
| -473.897794
| -473.889686
| -473.888741
| -473.930756
| 29.021
|
CC1=C(OC(=O)N1)C=O
|
Cc1[nH]c(=O)oc1C=O
| false
|
CCC1CC(C)CC1C
|
O=c1[nH]cco1
| 127.099
| 29.4532
| 0.08882
| 3
| 1
|
114,267
| 4.65849
| 1.07639
| 1.04243
| 2.4236
| 82.17
| -0.2065
| 0.0645
| 0.2711
| 1,243.3745
| 0.169635
| -402.99377
| -402.985738
| -402.984794
| -403.026293
| 31.8
|
CCN1CC23CC(O2)C13
|
CCN1CC23CC(O2)C13
| true
|
CCC1CC23CC(C2)C13
|
C1NC2C3CC12O3
| 125.171
| 33.256
| 0.2318
| 2
| 0
|
68,465
| 2.44799
| 2.02145
| 1.34853
| 3.1671
| 72.77
| -0.2582
| 0.024
| 0.2823
| 965.9251
| 0.149839
| -439.096818
| -439.089508
| -439.088564
| -439.12823
| 29.826
|
OC12CC(C1)COC2=N
|
N=C1OCC2CC1(O)C2
| false
|
CC1CCC2CC1(C)C2
|
N=C1OCC2CC1C2
| 127.143
| 31.3525
| 0.13497
| 3
| 2
|
115,771
| 2.60172
| 1.01946
| 0.78874
| 3.0033
| 78.32
| -0.2548
| 0.0165
| 0.2713
| 1,481.3576
| 0.169464
| -440.263563
| -440.253764
| -440.25282
| -440.300191
| 34.131
|
CCC1OCC1OC=N
|
CCC1OCC1OC=N
| true
|
CCCC1CCC1CC
|
C1COC1
| 129.159
| 33.6877
| 0.78747
| 3
| 1
|
84,797
| 2.72057
| 1.50576
| 1.10751
| 5.3831
| 68.42
| -0.2377
| 0.0011
| 0.2388
| 1,082.6806
| 0.137564
| -455.198685
| -455.190514
| -455.18957
| -455.231921
| 30.421
|
CC1[NH+]=CNC1C([O-])=O
|
CC1[NH+]=CNC1C(=O)[O-]
| false
|
CC(C)C1CCCC1C
|
C1=[NH+]CCN1
| 128.131
| 28.4194
| -3.7945
| 3
| 2
|
85,544
| 2.46894
| 1.68554
| 1.08695
| 4.4386
| 73.01
| -0.225
| 0.013
| 0.238
| 1,105.7202
| 0.147961
| -439.08984
| -439.081838
| -439.080894
| -439.122409
| 30.569
|
CN1CC(=O)OC2CC12
|
CN1CC(=O)OC2CC21
| false
|
CC1CC(C)C2CC2C1
|
O=C1CNC2CC2O1
| 127.143
| 30.915
| -0.3841
| 3
| 0
|
95,575
| 2.55475
| 1.60943
| 1.05079
| 1.0219
| 66.12
| -0.2525
| -0.0387
| 0.2138
| 1,081.3488
| 0.124549
| -475.035243
| -475.027159
| -475.026215
| -475.068945
| 29.589
|
OC1COC=NCC1=O
|
O=C1CN=COCC1O
| false
|
CC1CCCCCC1C
|
O=C1CCOC=NC1
| 129.115
| 30.3248
| -1.0251
| 4
| 1
|
123,480
| 5.17488
| 0.9331
| 0.87598
| 5.4847
| 74.53
| -0.249
| 0.0052
| 0.2541
| 1,323.3609
| 0.138344
| -414.152129
| -414.14442
| -414.143476
| -414.185436
| 28.31
|
C(N1CC1)C1=CN=NN1
|
c1nn[nH]c1CN1CC1
| false
|
C1CCC(CC2CC2)C1
|
c1nn[nH]c1CN1CC1
| 124.147
| 31.6597
| -0.3797
| 3
| 1
|
60,466
| 4.80145
| 0.58674
| 0.55025
| 0.5357
| 83.69
| -0.2412
| 0.0709
| 0.3121
| 2,077.0775
| 0.203179
| -425.40304
| -425.392327
| -425.391382
| -425.440015
| 38.74
|
CC(O)CCOC1CC1
|
CC(O)CCOC1CC1
| true
|
CC(C)CCCC1CC1
|
C1CC1
| 130.187
| 35.2718
| 0.9363
| 2
| 1
|
8,874
| 3.33753
| 1.36406
| 1.14064
| 1.8566
| 62.72
| -0.2501
| -0.0974
| 0.1527
| 1,076.0729
| 0.126239
| -420.877794
| -420.868432
| -420.867488
| -420.912577
| 31.345
|
COC(C)C(=O)C=O
|
COC(C)C(=O)C=O
| true
|
CCC(C)C(C)CC
| 116.116
| 27.542
| -0.2107
| 3
| 0
|
|
27,583
| 3.64513
| 1.19914
| 0.90288
| 1.7344
| 86.97
| -0.2174
| -0.04
| 0.1774
| 1,217.2956
| 0.114275
| -379.70839
| -379.700682
| -379.699737
| -379.74034
| 30.215
|
NC1=CC(=CC=N1)C#C
|
C#Cc1ccnc(N)c1
| false
|
CCC1CCCC(C)C1
|
c1ccncc1
| 118.139
| 36.5844
| 0.6451
| 2
| 1
|
103,406
| 2.50026
| 1.53059
| 1.33348
| 1.5019
| 61.06
| -0.2408
| -0.0408
| 0.2
| 994.1891
| 0.110537
| -494.854042
| -494.845806
| -494.844862
| -494.886929
| 30.622
|
OCC1(O)C2OC2C1=O
|
O=C1C2OC2C1(O)CO
| false
|
CCC1(C)C(C)C2CC21
|
O=C1CC2OC12
| 130.099
| 25.7036
| -1.9401
| 4
| 2
|
22,564
| 2.12825
| 1.51126
| 1.03841
| 1.0154
| 78.21
| -0.2501
| -0.002
| 0.248
| 1,212.9538
| 0.168609
| -440.235
| -440.225059
| -440.224115
| -440.269469
| 37.044
|
CC1C(C)C(=NO)C1O
|
CC1C(=NO)C(O)C1C
| false
|
CCC1C(C)C(C)C1C
|
N=C1CCC1
| 129.159
| 33.5563
| 0.4633
| 3
| 2
|
19,597
| 4.28868
| 2.03926
| 1.89099
| 2.9538
| 58.92
| -0.2462
| 0.0658
| 0.312
| 734.1007
| 0.121263
| -399.721014
| -399.715323
| -399.714379
| -399.750476
| 23.951
|
OC1C2NC1C1OC21
|
OC1C2NC1C1OC21
| true
|
CC1C2CC1C1CC21
|
C1C2NC1C1OC21
| 113.116
| 25.3795
| -1.5313
| 3
| 2
|
113,332
| 2.12678
| 1.25786
| 1.03524
| 4.0414
| 77.82
| -0.2323
| 0.0257
| 0.258
| 1,271.4698
| 0.157766
| -419.178669
| -419.168774
| -419.16783
| -419.213554
| 35.443
|
CNC1(CC1OC)C#N
|
CNC1(C#N)CC1OC
| false
|
CCC1CC1(CC)CC
|
C1CC1
| 126.159
| 32.8177
| -0.11312
| 3
| 1
|
118,386
| 3.20641
| 0.78915
| 0.66522
| 3.0463
| 78.21
| -0.2748
| 0.0276
| 0.3023
| 1,644.4239
| 0.145025
| -401.923321
| -401.912923
| -401.911979
| -401.959573
| 36.163
|
OCCC(CC#C)C#N
|
C#CCC(C#N)CCO
| false
|
CCCC(CC)CCC
| 123.155
| 34.2558
| 0.53188
| 2
| 1
|
|
44,870
| 3.6307
| 1.69773
| 1.55116
| 3.545
| 59.21
| -0.2618
| -0.003
| 0.2588
| 848.3092
| 0.103827
| -473.817258
| -473.811411
| -473.810467
| -473.84745
| 23.905
|
O=C1OC2OC1C1NC21
|
O=C1OC2OC1C1NC21
| true
|
CC1CC2CC1C1CC21
|
O=C1OC2OC1C1NC21
| 127.099
| 25.4647
| -1.3915
| 4
| 1
|
60,093
| 3.39399
| 0.95112
| 0.8787
| 0.1469
| 93.59
| -0.2825
| 0.0823
| 0.3649
| 1,489.6894
| 0.229152
| -352.319079
| -352.309574
| -352.30863
| -352.353944
| 37.054
|
CC(C)CC12CC(C1)C2
|
CC(C)CC12CC(C1)C2
| true
|
CC(C)CC12CC(C1)C2
|
C1C2CC1C2
| 124.227
| 39.229
| 2.8326
| 0
| 0
|
129,757
| 3.2025
| 1.43323
| 1.05469
| 3.9035
| 65.74
| -0.2211
| -0.0377
| 0.1834
| 1,065.9456
| 0.10098
| -469.949967
| -469.942355
| -469.941411
| -469.982573
| 28.012
|
NC1=C(ON=N1)C1CO1
|
Nc1nnoc1C1CO1
| false
|
CC1CCCC1C1CC1
|
c1nnoc1C1CO1
| 127.103
| 27.4034
| -0.2769
| 5
| 1
|
95,590
| 2.50357
| 1.51411
| 1.08914
| 0.8836
| 86.08
| -0.2306
| 0.0104
| 0.241
| 1,185.0036
| 0.183277
| -387.086661
| -387.077991
| -387.077047
| -387.120135
| 33.718
|
CC1OCC=CCC=C1
|
CC1C=CCC=CCO1
| false
|
CC1CCCCCCC1
|
C1=CCOCC=CC1
| 124.183
| 38.311
| 1.9076
| 1
| 0
|
21,930
| 7.01545
| 1.30138
| 1.10568
| 4.4744
| 55.37
| -0.2289
| 0.018
| 0.2469
| 988.1744
| 0.097008
| -431.940321
| -431.932888
| -431.931944
| -431.97306
| 26.087
|
OCC1=NC(O)=NN1
|
OCc1nc(O)n[nH]1
| false
|
CCC1CCC(C)C1
|
c1nc[nH]n1
| 115.092
| 23.9703
| -0.9974
| 4
| 3
|
2,994
| 7.03182
| 1.52911
| 1.40342
| 2.4043
| 61.98
| -0.2556
| -0.0214
| 0.2342
| 897.8985
| 0.136271
| -325.775843
| -325.768181
| -325.767237
| -325.808102
| 26.782
|
CCC(=O)C1CN1
|
CCC(=O)C1CN1
| true
|
CCC(C)C1CC1
|
C1CN1
| 99.133
| 27.0887
| -0.0627
| 2
| 1
|
77,678
| 1.87064
| 1.6202
| 1.58464
| 1.5951
| 78.26
| -0.2448
| 0.0709
| 0.3157
| 1,077.3038
| 0.181694
| -424.220617
| -424.211262
| -424.210317
| -424.25384
| 35.795
|
CC1C2(C)COCC12O
|
CC1C2(C)COCC12O
| true
|
CC1C2(C)CCCC12C
|
C1OCC2CC12
| 128.171
| 33.0398
| 0.4037
| 2
| 1
|
62,461
| 3.82432
| 1.1866
| 1.16862
| 2.0896
| 75.36
| -0.2412
| 0.0292
| 0.2703
| 1,106.0182
| 0.134769
| -421.770444
| -421.761999
| -421.761055
| -421.803245
| 31.966
|
OC1(C#C)C2COCC12
|
C#CC1(O)C2COCC21
| false
|
CCC1(C)C2CCCC21
|
C1OCC2CC12
| 124.139
| 31.5818
| -0.3731
| 2
| 1
|
85,498
| 2.51035
| 1.26142
| 0.96481
| 2.0696
| 75.64
| -0.2482
| -0.0361
| 0.212
| 1,242.0777
| 0.157501
| -423.072426
| -423.063313
| -423.062369
| -423.107118
| 33.231
|
CC1CC(=O)CC1C=O
|
CC1CC(=O)CC1C=O
| true
|
CCC1CC(C)CC1C
|
O=C1CCCC1
| 126.155
| 32.959
| 0.8005
| 2
| 0
|
95,990
| 2.85752
| 1.26311
| 1.05168
| 4.7354
| 75.19
| -0.2475
| 0.018
| 0.2655
| 1,202.773
| 0.172518
| -440.341051
| -440.331906
| -440.330962
| -440.375964
| 33.946
|
NC(=O)C1CCCC1O
|
NC(=O)C1CCCC1O
| true
|
CC(C)C1CCCC1C
|
C1CCCC1
| 129.159
| 32.5422
| -0.3673
| 2
| 2
|
56,003
| 3.7939
| 0.96815
| 0.86488
| 2.8157
| 73.01
| -0.2401
| -0.0111
| 0.229
| 1,346.0298
| 0.147252
| -439.120089
| -439.111147
| -439.110202
| -439.155357
| 31.366
|
CC(=O)CC1COC=N1
|
CC(=O)CC1COC=N1
| true
|
CC(C)CC1CCCC1
|
C1=NCCO1
| 127.143
| 33.53
| 0.3926
| 3
| 0
|
52,128
| 5.05997
| 0.6615
| 0.61639
| 2.6944
| 87.04
| -0.2337
| -0.021
| 0.2126
| 1,812.7346
| 0.182142
| -387.120627
| -387.111155
| -387.110211
| -387.15664
| 33.723
|
O=CCCC1=CCCC1
|
O=CCCC1=CCCC1
| true
|
CCCCC1CCCC1
|
C1=CCCC1
| 124.183
| 37.232
| 2.0758
| 1
| 0
|
58,372
| 2.61596
| 1.03466
| 0.88188
| 3.7802
| 77.92
| -0.2778
| 0.0256
| 0.3034
| 1,361.8117
| 0.144759
| -401.932792
| -401.922657
| -401.921712
| -401.968107
| 36.508
|
CC(O)C(CC#N)C#C
|
C#CC(CC#N)C(C)O
| false
|
CCCC(CC)C(C)C
| 123.155
| 34.2338
| 0.53028
| 2
| 1
|
|
77,652
| 2.22058
| 1.48271
| 1.31656
| 4.3554
| 64.32
| -0.2579
| -0.0183
| 0.2396
| 1,021.5111
| 0.099008
| -473.769673
| -473.761268
| -473.760324
| -473.802678
| 30.618
|
OC1C2(O)COC12C#N
|
N#CC12OCC1(O)C2O
| false
|
CCC12CCC1(C)C2C
|
C1OC2CC12
| 127.099
| 25.2526
| -1.61542
| 4
| 2
|
54,347
| 2.00284
| 1.83142
| 1.18048
| 3.0132
| 69.39
| -0.2532
| -0.0097
| 0.2435
| 1,058.1182
| 0.125156
| -434.087824
| -434.07911
| -434.078166
| -434.12159
| 31.804
|
NC(=O)C1(CCN1)C#N
|
N#CC1(C(N)=O)CCN1
| false
|
CCC1(C(C)C)CCC1
|
C1CNC1
| 125.131
| 30.1581
| -1.27262
| 3
| 2
|
129,476
| 4.44634
| 1.02682
| 0.89219
| 2.1776
| 60.66
| -0.2644
| -0.0852
| 0.1792
| 1,206.3028
| 0.088857
| -486.04252
| -486.034684
| -486.03374
| -486.076231
| 27.644
|
NC(=O)CC1=NON=N1
|
NC(=O)Cc1nnon1
| false
|
CC(C)CC1CCCC1
|
c1nnon1
| 128.091
| 24.9914
| -1.5076
| 5
| 1
|
125,363
| 3.37987
| 1.63532
| 1.10967
| 4.1197
| 74.18
| -0.2128
| -0.0068
| 0.2059
| 1,028.1114
| 0.115802
| -413.000549
| -412.993273
| -412.992329
| -413.032095
| 27.792
|
CC1=CNC2=C1NN=N2
|
Cc1c[nH]c2nn[nH]c12
| false
|
CC1CCC2CCCC12
|
c1cc2[nH]nnc2[nH]1
| 122.131
| 32.9764
| 0.59442
| 2
| 2
|
63,468
| 2.61428
| 1.31614
| 1.04713
| 1.2466
| 86.08
| -0.2406
| 0.0759
| 0.3165
| 1,265.3561
| 0.2032
| -388.265426
| -388.255215
| -388.254271
| -388.29997
| 39.313
|
CC1(O)CC1(C)C1CC1
|
CC1(O)CC1(C)C1CC1
| true
|
CC1(C)CC1(C)C1CC1
|
C1CC1C1CC1
| 126.199
| 36.0718
| 1.5574
| 1
| 1
|
105,173
| 1.73758
| 1.28493
| 0.81929
| 1.8957
| 85.55
| -0.2394
| 0.041
| 0.2803
| 1,475.6123
| 0.1683
| -403.099052
| -403.088239
| -403.087295
| -403.136504
| 37.736
|
CC#CC1(CO)NC1C
|
CC#CC1(CO)NC1C
| true
|
CCCC1(CC)CC1C
|
C1CN1
| 125.171
| 35.8645
| -0.2675
| 2
| 2
|
105,089
| 2.55431
| 1.16016
| 1.07266
| 1.3367
| 82.16
| -0.2224
| 0.0642
| 0.2866
| 1,273.1834
| 0.193291
| -404.287706
| -404.277982
| -404.277038
| -404.322236
| 36.844
|
OCC1(CC1)C1CN1C
|
CN1CC1C1(CO)CC1
| false
|
CCC1(C2CC2C)CC1
|
C1CC1C1CN1
| 127.187
| 35.1708
| 0.0729
| 2
| 1
|
83,332
| 2.15474
| 1.67632
| 1.51357
| 1.8253
| 70.19
| -0.2383
| 0.0551
| 0.2934
| 1,007.9089
| 0.159201
| -460.135374
| -460.126981
| -460.126037
| -460.167622
| 33.199
|
CC12COC(C1O)C2O
|
CC12COC(C1O)C2O
| true
|
CC1C2CCC1(C)C2C
|
C1OC2CC1C2
| 130.143
| 29.8606
| -0.8731
| 3
| 2
|
121,631
| 2.3422
| 0.93167
| 0.82944
| 2.2006
| 82.68
| -0.2314
| -0.0146
| 0.2168
| 1,574.2571
| 0.201947
| -425.444825
| -425.433403
| -425.432459
| -425.482647
| 39.973
|
CCOCC(=O)C(C)C
|
CCOCC(=O)C(C)C
| true
|
CCCCC(C)C(C)C
| 130.187
| 36.338
| 1.248
| 2
| 0
|
|
9,932
| 3.0543
| 1.49775
| 1.40918
| 1.8272
| 75.11
| -0.2353
| 0.0508
| 0.2861
| 1,003.0075
| 0.150443
| -347.757634
| -347.748207
| -347.747263
| -347.790979
| 34.695
|
CC1C(O)C1(C)C#C
|
C#CC1(C)C(C)C1O
| false
|
CCC1(C)C(C)C1C
|
C1CC1
| 110.156
| 32.1108
| 0.6365
| 1
| 1
|
81,008
| 2.51105
| 1.53109
| 1.23477
| 1.7742
| 77.83
| -0.2409
| 0.0725
| 0.3134
| 1,117.8266
| 0.181947
| -424.215455
| -424.206591
| -424.205647
| -424.248193
| 34.991
|
CC1C2OC1(C)CC2O
|
CC1C2OC1(C)CC2O
| true
|
CC1CC2(C)CC1C2C
|
C1CC2CC1O2
| 128.171
| 33.0658
| 0.5446
| 2
| 1
|
123,844
| 3.71191
| 1.66853
| 1.18533
| 3.2055
| 76.66
| -0.2324
| -0.0264
| 0.206
| 991.2068
| 0.129062
| -396.977183
| -396.970684
| -396.96974
| -397.008087
| 25.618
|
C1CC2=NC=NN2C=C1
|
C1=Cn2ncnc2CC1
| false
|
C1CCC2CCCC2C1
|
C1=Cn2ncnc2CC1
| 121.143
| 33.673
| 0.695
| 3
| 0
|
114,275
| 4.26328
| 1.14245
| 1.10363
| 2.457
| 76.64
| -0.2445
| 0.0568
| 0.3013
| 1,158.0165
| 0.159829
| -422.876569
| -422.868998
| -422.868054
| -422.908579
| 30.6
|
OCC1OC23CC(C2)C13
|
OCC1OC23CC(C2)C13
| true
|
CCC1CC23CC(C2)C13
|
C1OC23CC(C2)C13
| 126.155
| 30.9038
| 0.1561
| 2
| 1
|
24,878
| 3.37845
| 1.31714
| 0.94767
| 3.2369
| 87.37
| -0.2148
| -0.068
| 0.1468
| 1,157.3329
| 0.101147
| -399.5495
| -399.541988
| -399.541044
| -399.581591
| 28.747
|
N=C1OC(=CC=C1)C#C
|
C#Cc1cccc(=N)o1
| false
|
CCC1CCCC(C)C1
|
N=c1cccco1
| 119.123
| 32.4977
| 0.74037
| 2
| 1
|
8,480
| 2.85349
| 1.95781
| 1.59453
| 1.82
| 68.33
| -0.2217
| 0.0614
| 0.2831
| 893.9433
| 0.15251
| -384.909707
| -384.901525
| -384.900581
| -384.941684
| 31.602
|
CC12CC1(O)C(O)C2
|
CC12CC(O)C1(O)C2
| false
|
CC1CC2(C)CC12C
|
C1CC2CC12
| 114.144
| 28.2976
| -0.1079
| 2
| 2
|
129,380
| 2.77692
| 1.47386
| 0.99801
| 2.599
| 69.64
| -0.2422
| -0.0256
| 0.2166
| 1,118.1275
| 0.115208
| -450.129304
| -450.121399
| -450.120455
| -450.161746
| 30.299
|
NC(=N)C1=CON=C1N
|
N=C(N)c1conc1N
| false
|
CC(C)C1CCCC1C
|
c1cnoc1
| 126.119
| 31.9315
| -0.45913
| 4
| 3
|
6,643
| 8.50246
| 0.73706
| 0.68394
| 4.6788
| 69.92
| -0.264
| -0.0614
| 0.2026
| 1,550.4521
| 0.102761
| -382.536847
| -382.527463
| -382.526519
| -382.574133
| 29.864
|
CC(=O)CC#CC=O
|
CC(=O)CC#CC=O
| true
|
CCCCCC(C)C
| 110.112
| 29.138
| 0.1678
| 2
| 0
|
|
79,472
| 2.55822
| 1.87395
| 1.48916
| 1.1663
| 66.21
| -0.2263
| 0.0695
| 0.2958
| 918.7759
| 0.136657
| -458.91012
| -458.90295
| -458.902006
| -458.941215
| 29.457
|
OC1C2C3CC1(O)C2O3
|
OC1C2C3CC1(O)C2O3
| true
|
CC1C2C3CC2C1(C)C3
|
C1C2CC3C1OC23
| 128.127
| 27.7246
| -1.1207
| 3
| 2
|
74,072
| 2.67785
| 1.53709
| 1.12909
| 5.711
| 81.13
| -0.2142
| -0.0165
| 0.1977
| 1,105.8951
| 0.14824
| -401.986881
| -401.978442
| -401.977498
| -402.019368
| 32.934
|
CC12CC1C(N)=CC2=O
|
CC12CC1C(N)=CC2=O
| true
|
CC1CC(C)C2(C)CC12
|
O=C1C=CC2CC12
| 123.155
| 33.4914
| 0.4379
| 2
| 1
|
98,797
| 2.91701
| 1.14707
| 0.91088
| 2.5283
| 73.83
| -0.2488
| -0.0207
| 0.2282
| 1,304.6674
| 0.146307
| -439.132401
| -439.122976
| -439.122031
| -439.167675
| 33.127
|
CCC(=O)C1CNC1=O
|
CCC(=O)C1CNC1=O
| true
|
CCC(C)C1CCC1C
|
O=C1CCN1
| 127.143
| 31.7977
| -0.2885
| 2
| 1
|
123,790
| 5.00552
| 0.94341
| 0.8476
| 2.659
| 78.59
| -0.1838
| 0.0315
| 0.2153
| 1,357.8376
| 0.149819
| -398.116637
| -398.108358
| -398.107413
| -398.150452
| 31.136
|
C1CC1NC1=CNN=C1
|
c1n[nH]cc1NC1CC1
| false
|
C1CCC(CC2CC2)C1
|
c1n[nH]cc1NC1CC1
| 123.159
| 35.2324
| 0.984
| 2
| 2
|
78,759
| 2.55271
| 1.55992
| 1.26594
| 0.906
| 74.76
| -0.2492
| 0.0691
| 0.3182
| 1,063.9622
| 0.157948
| -422.975963
| -422.967453
| -422.966509
| -423.008293
| 33.911
|
CC12CC3(O)C(C13)C2O
|
CC12CC3(O)C(C1O)C23
| false
|
CC1C2C3C1(C)CC23C
|
C1C2CC3C1C23
| 126.155
| 30.6606
| -0.252
| 2
| 2
|
90,982
| 2.69542
| 1.83071
| 1.32983
| 3.1436
| 73.88
| -0.2233
| 0.0674
| 0.2908
| 995.9547
| 0.159147
| -422.967567
| -422.959758
| -422.958813
| -422.999432
| 31.365
|
CC1CC2C3OC2C13O
|
CC1CC2C3OC2C13O
| true
|
CC1CC2C3CC2C13C
|
C1CC2C3OC2C13
| 126.155
| 30.8818
| 0.1545
| 2
| 1
|
89,395
| 2.67277
| 1.47681
| 1.18012
| 2.2896
| 76.17
| -0.2384
| -0.0205
| 0.2179
| 1,119.8966
| 0.157705
| -423.045924
| -423.037168
| -423.036224
| -423.079209
| 33.314
|
CC1OC2(C)CC2C1=O
|
CC1OC2(C)CC2C1=O
| true
|
CC1CC2(C)CC2C1C
|
O=C1COC2CC12
| 126.155
| 32.066
| 0.7528
| 2
| 0
|
12,737
| 2.58082
| 2.15395
| 1.7527
| 1.7048
| 74.36
| -0.2351
| 0.0777
| 0.3128
| 898.2653
| 0.176551
| -348.983916
| -348.975829
| -348.974885
| -349.016078
| 31.115
|
CC1OC2CCC12C
|
CC1OC2CCC12C
| true
|
CC1CC2CCC12C
|
C1CC2OCC12
| 112.172
| 31.676
| 1.5738
| 1
| 0
|
67,711
| 2.10691
| 1.91478
| 1.64735
| 1.2913
| 79.95
| -0.2399
| 0.077
| 0.3169
| 986.2934
| 0.185892
| -387.10126
| -387.09381
| -387.092865
| -387.132697
| 31.156
|
OC12C3CCC1CCC23
|
OC12C3CCC1C2CC3
| false
|
CC12C3CCC1C2CC3
|
C1CC2C3CCC1C23
| 124.183
| 33.8878
| 1.1673
| 1
| 1
|
130,123
| 3.18159
| 1.4157
| 0.98072
| 3.0248
| 75.2
| -0.1859
| -0.0324
| 0.1535
| 1,125.85
| 0.114794
| -450.141339
| -450.133429
| -450.132485
| -450.17339
| 31.098
|
NC1=NNC(=N)C=C1O
|
N=c1cc(O)c(N)n[nH]1
| false
|
CC1CCC(C)C(C)C1
|
N=c1cccn[nH]1
| 126.119
| 30.5196
| -0.82303
| 4
| 4
|
84,810
| 2.836
| 1.42341
| 1.11325
| 2.413
| 75.49
| -0.2499
| 0.0144
| 0.2643
| 1,123.7463
| 0.160037
| -423.007799
| -422.999561
| -422.998616
| -423.040924
| 31.532
|
OC1C=CCC1C1CO1
|
OC1C=CCC1C1CO1
| true
|
CC1CCCC1C1CC1
|
C1=CCC(C2CO2)C1
| 126.155
| 32.9938
| 0.3222
| 2
| 1
|
39,697
| 3.84611
| 1.68476
| 1.55008
| 1.9246
| 74.04
| -0.2235
| 0.0667
| 0.2901
| 892.3542
| 0.138769
| -380.774206
| -380.768076
| -380.767131
| -380.804441
| 26.132
|
C1NC11C2C3C2N2C3C12
|
C1NC12C1C3C1N1C3C12
| false
|
C1CC12C1C3C1C1C3C12
|
C1NC12C1C3C1N1C3C12
| 120.155
| 30.9167
| -0.977
| 2
| 1
|
32,476
| 3.14483
| 1.16062
| 0.8814
| 2.5389
| 74.72
| -0.182
| 0.0426
| 0.2245
| 1,308.5526
| 0.134588
| -455.146788
| -455.137321
| -455.136377
| -455.181915
| 32.893
|
COC1=CNC(O1)=NC
|
CN=c1[nH]cc(OC)o1
| false
|
CCC1CCC(CC)C1
|
N=c1[nH]cco1
| 128.131
| 31.0977
| 0.1468
| 3
| 1
|
11,140
| 4.96773
| 1.51699
| 1.28657
| 3.068
| 68.44
| -0.2563
| -0.0375
| 0.2188
| 914.3501
| 0.095493
| -361.443065
| -361.436211
| -361.435267
| -361.474265
| 25.698
|
N=C1OC(C=C1)C#C
|
C#CC1C=CC(=N)O1
| false
|
CCC1CCC(C)C1
|
N=C1C=CCO1
| 107.112
| 30.5727
| 0.55187
| 2
| 1
|
3,248
| 5.95067
| 2.33797
| 2.117
| 1.8479
| 60.81
| -0.2488
| 0.0873
| 0.3361
| 660.044
| 0.125282
| -308.457113
| -308.451203
| -308.450259
| -308.486567
| 23.262
|
C1CC11CC2OC12
|
C1CC12CC1OC12
| false
|
C1C2CC3(CC3)C12
|
C1CC12CC1OC12
| 96.129
| 24.945
| 0.9377
| 1
| 0
|
72,002
| 2.7216
| 1.6409
| 1.18861
| 3.2376
| 77.45
| -0.2467
| -0.0311
| 0.2156
| 1,057.8853
| 0.147246
| -401.909346
| -401.901352
| -401.900408
| -401.941773
| 30.582
|
CC12CC3CC1(C=O)N23
|
CC12CC3CC1(C=O)N32
| false
|
CCC12CC3CC1(C)C32
|
C1C2CC3C1N23
| 123.155
| 32.061
| 0.1744
| 2
| 0
|
100,481
| 5.21729
| 0.57989
| 0.54457
| 1.3547
| 80.64
| -0.2458
| 0.0102
| 0.2561
| 1,984.8396
| 0.146699
| -439.014266
| -439.004441
| -439.003497
| -439.050775
| 34.695
|
OCC(O)C#CC1CN1
|
OCC(O)C#CC1CN1
| true
|
CCC(C)CCC1CC1
|
C1CN1
| 127.143
| 32.6593
| -1.6852
| 3
| 3
|
86,230
| 2.04058
| 1.47161
| 0.99188
| 3.0469
| 72.35
| -0.2752
| 0.0141
| 0.2893
| 1,222.3039
| 0.147174
| -439.102662
| -439.093628
| -439.092684
| -439.137598
| 32.937
|
CC1CC(O)C(O1)C#N
|
CC1CC(O)C(C#N)O1
| false
|
CCC1CC(C)CC1C
|
C1CCOC1
| 127.143
| 30.5718
| 0.04828
| 3
| 1
|
38,721
| 2.55506
| 2.02624
| 1.58137
| 0.8416
| 77.24
| -0.2296
| 0.0804
| 0.3101
| 925.7549
| 0.175008
| -403.109306
| -403.102569
| -403.101625
| -403.13989
| 29.015
|
C1C2NC22CC1OCC2
|
C1CC23CC(CC2N3)O1
| false
|
C1CC2CC3CC3(C1)C2
|
C1CC23CC(CC2N3)O1
| 125.171
| 33.2457
| 0.2797
| 2
| 1
|
48,957
| 3.20921
| 1.65809
| 1.40893
| 2.5055
| 72.31
| -0.2497
| -0.0359
| 0.2138
| 939.4892
| 0.136918
| -421.789915
| -421.783036
| -421.782092
| -421.821384
| 27.319
|
O=CC12CC3OC1CC23
|
O=CC12CC3OC1CC32
| false
|
CCC12CC3CC1CC32
|
C1C2OC3CC2C13
| 124.139
| 29.882
| 0.3627
| 2
| 0
|
111,234
| 3.21104
| 1.15703
| 1.07124
| 1.438
| 84.98
| -0.2448
| 0.0866
| 0.3313
| 1,268.2207
| 0.208039
| -388.284062
| -388.275631
| -388.274687
| -388.316998
| 33.326
|
CCC1C2CC1COC2
|
CCC1C2COCC1C2
| false
|
CCC1C2CCCC1C2
|
C1OCC2CC1C2
| 126.199
| 36.197
| 1.6789
| 1
| 0
|
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