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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
44,981
| 3.74612
| 1.20362
| 1.03752
| 3.2698
| 76.09
| -0.2434
| 0.021
| 0.2645
| 1,136.7672
| 0.124423
| -400.747442
| -400.739596
| -400.738651
| -400.779724
| 30.713
|
O=C1CC2(CC2N1)C#C
|
C#CC12CC(=O)NC1C2
| false
|
CCC12CC(C)CC1C2
|
O=C1CC2CC2N1
| 121.139
| 32.4307
| -0.1018
| 1
| 1
|
102,529
| 2.06041
| 1.1305
| 0.81676
| 2.6999
| 89.36
| -0.2439
| -0.0175
| 0.2264
| 1,524.2394
| 0.226005
| -389.512412
| -389.5008
| -389.499856
| -389.549871
| 41.51
|
CCC(CC)C(C)C=O
|
CCC(CC)C(C)C=O
| true
|
CCC(C)C(CC)CC
| 128.215
| 39.3
| 2.2576
| 1
| 0
|
|
97,719
| 4.97262
| 0.68923
| 0.66296
| 1.4114
| 92.29
| -0.2283
| 0.0384
| 0.2667
| 1,795.6313
| 0.170787
| -365.951154
| -365.941847
| -365.940903
| -365.987622
| 33.966
|
CCC#CC12CCC1N2
|
CCC#CC12CCC1N2
| true
|
CCCCC12CCC1C2
|
C1CC2NC12
| 121.183
| 36.9557
| 0.9042
| 1
| 1
|
109,781
| 2.54354
| 1.12254
| 1.03641
| 1.552
| 85.9
| -0.2558
| 0.0783
| 0.3341
| 1,338.6838
| 0.204705
| -388.257749
| -388.247727
| -388.246782
| -388.292867
| 37.053
|
CCC1C(C)C1C1CO1
|
CCC1C(C)C1C1CO1
| true
|
CCC1C(C)C1C1CC1
|
C1CC1C1CO1
| 126.199
| 36.175
| 1.6773
| 1
| 0
|
6,153
| 4.22967
| 1.08883
| 1.06604
| 1.2613
| 78.67
| -0.2608
| 0.078
| 0.3387
| 1,241.5266
| 0.198934
| -350.199808
| -350.190434
| -350.18949
| -350.233505
| 35.365
|
CC1(C)CC(CO)C1
|
CC1(C)CC(CO)C1
| true
|
CCC1CC(C)(C)C1
|
C1CCC1
| 114.188
| 33.5908
| 1.4149
| 1
| 1
|
2,762
| 4.58441
| 2.3172
| 1.74353
| 4.6699
| 54.37
| -0.2601
| 0.0091
| 0.2692
| 701.7786
| 0.102626
| -340.612805
| -340.606107
| -340.605162
| -340.643702
| 23.888
|
OC1CNC1C#N
|
N#CC1NCC1O
| false
|
CCC1CCC1C
|
C1CNC1
| 98.105
| 23.4105
| -1.15732
| 3
| 2
|
118,283
| 4.58009
| 0.50884
| 0.47548
| 3.531
| 84.21
| -0.2485
| -0.0194
| 0.2291
| 2,262.4785
| 0.202516
| -425.435692
| -425.424205
| -425.423261
| -425.474012
| 39.598
|
CC(CCO)CCC=O
|
CC(CCO)CCC=O
| true
|
CCCCC(C)CCC
| 130.187
| 36.1648
| 0.984
| 2
| 1
|
|
15,326
| 3.22581
| 1.31767
| 0.99745
| 4.3121
| 71.92
| -0.2556
| 0.0046
| 0.2602
| 1,150.0381
| 0.106222
| -341.541002
| -341.532562
| -341.531618
| -341.576194
| 28.506
|
CC#CC1NC1C#N
|
CC#CC1NC1C#N
| true
|
CCCC1CC1CC
|
C1CN1
| 106.128
| 29.7747
| -0.12632
| 2
| 1
|
80,356
| 3.39793
| 1.31393
| 1.14558
| 1.9322
| 72.19
| -0.2488
| 0.0128
| 0.2616
| 1,078.9641
| 0.135971
| -417.965868
| -417.957646
| -417.956702
| -417.998292
| 31.867
|
CC1(NC2C(O)C12)C#N
|
CC1(C#N)NC2C(O)C21
| false
|
CCC1(C)CC2C(C)C21
|
C1NC2CC12
| 124.143
| 30.4385
| -0.76882
| 3
| 2
|
49,336
| 2.34686
| 1.83506
| 1.03886
| 5.413
| 66.11
| -0.2561
| -0.043
| 0.2131
| 1,055.8957
| 0.101839
| -470.070071
| -470.06222
| -470.061275
| -470.102825
| 28.356
|
N=C1NCC(=O)N1C=O
|
N=C1NCC(=O)N1C=O
| true
|
CCC1C(C)CCC1C
|
N=C1NCC(=O)N1
| 127.103
| 28.6394
| -1.49063
| 3
| 2
|
71,033
| 3.95971
| 1.64531
| 1.37548
| 0.7183
| 75.24
| -0.2248
| 0.059
| 0.2838
| 963.3953
| 0.147914
| -401.819788
| -401.812813
| -401.811869
| -401.850652
| 28.886
|
CC12OC34CCN(C13)C24
|
CC12OC34CCN(C13)C24
| true
|
CC12CC34CCC(C13)C24
|
C1CC23OC4C2N1C43
| 123.155
| 31.12
| -0.0158
| 2
| 0
|
57,777
| 3.4545
| 0.70977
| 0.65737
| 1.4211
| 86.72
| -0.2353
| 0.0257
| 0.261
| 1,787.707
| 0.168639
| -403.096089
| -403.08558
| -403.084636
| -403.132797
| 37.699
|
CC(O)C#CC1(C)CN1
|
CC(O)C#CC1(C)CN1
| true
|
CC(C)CCC1(C)CC1
|
C1CN1
| 125.171
| 35.8645
| -0.2675
| 2
| 2
|
18,182
| 4.25533
| 1.89357
| 1.53599
| 1.5216
| 71.18
| -0.2274
| 0.0039
| 0.2312
| 828.7534
| 0.119243
| -325.461672
| -325.454964
| -325.45402
| -325.492347
| 26.386
|
C#CC1C=CC2CN12
|
C#CC1C=CC2CN12
| true
|
CCC1CCC2CC12
|
C1=CC2CN2C1
| 105.14
| 32.255
| 0.2422
| 1
| 0
|
108,042
| 3.49146
| 1.29846
| 1.17473
| 0.1933
| 88.62
| -0.2519
| 0.084
| 0.3358
| 1,179.373
| 0.207376
| -351.125604
| -351.11748
| -351.116536
| -351.158004
| 33.124
|
CCC12CC3CC(C1)C23
|
CCC12CC3CC(C1)C32
| false
|
CCC12CC3CC(C1)C32
|
C1C2CC3CC1C23
| 122.211
| 37.045
| 2.4425
| 0
| 0
|
55,389
| 3.22993
| 1.07807
| 0.92823
| 2.4747
| 84.23
| -0.2382
| -0.0086
| 0.2297
| 1,337.8236
| 0.182699
| -387.134172
| -387.125002
| -387.124058
| -387.169067
| 34.027
|
CC(=O)C1CCC=CC1
|
CC(=O)C1CC=CCC1
| false
|
CC(C)C1CCCCC1
|
C1=CCCCC1
| 124.183
| 37.162
| 1.9317
| 1
| 0
|
88,985
| 3.81306
| 0.78552
| 0.75461
| 2.7346
| 84
| -0.2236
| 0.0845
| 0.3081
| 1,628.3638
| 0.192422
| -404.295979
| -404.286075
| -404.285131
| -404.331565
| 36.286
|
CC1OC1CC1CN1C
|
CC1OC1CC1CN1C
| true
|
CC1CC1CC1CC1C
|
C1NC1CC1CO1
| 127.187
| 35.37
| 0.4778
| 2
| 0
|
102,377
| 1.67993
| 1.47594
| 1.04603
| 3.2348
| 81.85
| -0.2807
| 0.0315
| 0.3122
| 1,301.1872
| 0.192327
| -404.370186
| -404.359235
| -404.358291
| -404.405986
| 39.629
|
CCC(CC)(CO)C#N
|
CCC(C#N)(CC)CO
| false
|
CCC(CC)(CC)CC
| 127.187
| 35.7138
| 1.30868
| 2
| 1
|
|
48,100
| 2.91254
| 1.25717
| 1.03075
| 2.7708
| 74.68
| -0.2552
| -0.0687
| 0.1865
| 1,148.916
| 0.110418
| -416.747535
| -416.738797
| -416.737853
| -416.781403
| 31.414
|
N=C(C=O)N1CC1C#C
|
C#CC1CN1C(=N)C=O
| false
|
CCC(C)C1CC1CC
|
C1CN1
| 122.127
| 33.1177
| -0.52003
| 2
| 1
|
19,883
| 3.31237
| 2.3333
| 2.06044
| 3.1233
| 62.37
| -0.2333
| 0.0692
| 0.3025
| 733.6457
| 0.132383
| -383.70825
| -383.702132
| -383.701188
| -383.73819
| 25.186
|
OC1C2CC3OC3C12
|
OC1C2CC3OC3C12
| true
|
CC1C2CC3CC3C12
|
C1C2CC2C2OC12
| 112.128
| 26.2648
| -0.2356
| 2
| 1
|
122,277
| 2.69277
| 0.84016
| 0.71399
| 3.108
| 80.37
| -0.2488
| -0.0156
| 0.2332
| 1,631.1955
| 0.180421
| -424.223863
| -424.21366
| -424.212716
| -424.259799
| 36.58
|
OCCCC1(CC1)C=O
|
O=CC1(CCCO)CC1
| false
|
CCCCC1(CC)CC1
|
C1CC1
| 128.171
| 34.0508
| 0.738
| 2
| 1
|
132,111
| 3.17042
| 1.44139
| 0.9909
| 6.2646
| 63.73
| -0.2279
| -0.0594
| 0.1685
| 1,052.4703
| 0.075825
| -513.960834
| -513.952732
| -513.951788
| -513.994336
| 28.583
|
NC1=C(F)C=NC(=O)O1
|
Nc1oc(=O)ncc1F
| false
|
CC1CCC(C)C(C)C1
|
O=c1nccco1
| 130.078
| 27.1434
| -0.2439
| 4
| 1
|
114,252
| 4.88859
| 0.85205
| 0.83689
| 2.2456
| 84.08
| -0.2102
| 0.0785
| 0.2887
| 1,502.9
| 0.193471
| -404.306709
| -404.297465
| -404.296521
| -404.341307
| 34.318
|
CCN1CC2(CCO2)C1
|
CCN1CC2(CCO2)C1
| true
|
CCC1CC2(CCC2)C1
|
C1CC2(CNC2)O1
| 127.187
| 35.414
| 0.481
| 2
| 0
|
39,284
| 2.59101
| 2.01511
| 1.45199
| 1.5675
| 79.47
| -0.2384
| 0.0703
| 0.3086
| 969.6245
| 0.187162
| -387.101568
| -387.0948
| -387.093856
| -387.132581
| 28.591
|
C1C2CCC3OCC1C23
|
C1CC2OCC3CC1C32
| false
|
C1CC2CC3CCC1C23
|
C1CC2OCC3CC1C32
| 124.183
| 34.061
| 1.4313
| 1
| 0
|
53,365
| 3.44766
| 0.92053
| 0.84703
| 4.5246
| 75.29
| -0.2516
| 0.018
| 0.2697
| 1,414.7678
| 0.123879
| -437.878197
| -437.869309
| -437.868365
| -437.914182
| 30.596
|
CC#CC1COC(=N)O1
|
CC#CC1COC(=N)O1
| true
|
CCCC1CCC(C)C1
|
N=C1OCCO1
| 125.127
| 32.0017
| 0.35987
| 3
| 1
|
57,465
| 2.41863
| 1.36076
| 1.10212
| 3.387
| 82.2
| -0.2444
| 0.0354
| 0.2797
| 1,218.1402
| 0.192718
| -404.384056
| -404.374028
| -404.373084
| -404.418493
| 37.815
|
CC(C)(C)C1CNC1=O
|
CC(C)(C)C1CNC1=O
| true
|
CC1CCC1C(C)(C)C
|
O=C1CCN1
| 127.187
| 35.9547
| 0.7785
| 1
| 1
|
75,856
| 3.40803
| 1.25067
| 0.94842
| 3.6187
| 79.24
| -0.2135
| -0.0351
| 0.1784
| 1,167.6861
| 0.11253
| -416.811233
| -416.802632
| -416.801688
| -416.844516
| 31.958
|
NC1C(=O)NC=C1C#C
|
C#CC1=CNC(=O)C1N
| false
|
CCC1CCC(C)C1C
|
O=C1CC=CN1
| 122.127
| 33.0341
| -1.0394
| 2
| 2
|
57,954
| 2.79571
| 0.9946
| 0.85875
| 2.5579
| 82.82
| -0.2387
| -0.0188
| 0.2198
| 1,458.6768
| 0.192774
| -404.343017
| -404.332655
| -404.331711
| -404.379556
| 37.193
|
CC(C)C(=O)CC1CN1
|
CC(C)C(=O)CC1CN1
| true
|
CC(C)C(C)CC1CC1
|
C1CN1
| 127.187
| 36.2527
| 0.5734
| 2
| 1
|
60,729
| 2.80224
| 1.03145
| 0.88179
| 0.9344
| 75.23
| -0.2556
| -0.0549
| 0.2006
| 1,356.6433
| 0.145634
| -439.08445
| -439.074794
| -439.073849
| -439.121075
| 33.307
|
CC(C=O)C(=O)C1CN1
|
CC(C=O)C(=O)C1CN1
| true
|
CCC(C)C(C)C1CC1
|
C1CN1
| 127.143
| 32.0257
| -0.6377
| 3
| 1
|
27,882
| 1.78937
| 1.75755
| 0.89651
| 1.2579
| 87.79
| -0.2124
| 0.0058
| 0.2182
| 1,305.072
| 0.158984
| -385.975493
| -385.966248
| -385.965304
| -386.010992
| 34.018
|
CC1=CC(O)=CC(C)=C1
|
Cc1cc(C)cc(O)c1
| false
|
CC1CC(C)CC(C)C1
|
c1ccccc1
| 122.167
| 37.5808
| 2.00904
| 1
| 1
|
124,512
| 3.54221
| 1.11945
| 1.04486
| 3.4604
| 79.65
| -0.2347
| -0.066
| 0.1687
| 1,224.2043
| 0.148281
| -398.149023
| -398.140507
| -398.139563
| -398.183101
| 31.007
|
CC(C)C1=CN=NC=N1
|
CC(C)c1cnncn1
| false
|
CC(C)C1CCCCC1
|
c1cnncn1
| 123.159
| 33.916
| 0.995
| 3
| 0
|
87,046
| 2.50962
| 1.32897
| 1.06247
| 0.4586
| 82.57
| -0.2365
| 0.0303
| 0.2667
| 1,212.0258
| 0.158099
| -381.982782
| -381.973498
| -381.972554
| -382.016761
| 34.881
|
CC1NC1(C#C)C1CN1
|
C#CC1(C2CN2)NC1C
| false
|
CCC1(C2CC2)CC1C
|
C1NC1C1CN1
| 122.171
| 35.9524
| -0.6781
| 2
| 2
|
56,405
| 4.11267
| 0.66707
| 0.60507
| 2.9229
| 76.68
| -0.273
| -0.0094
| 0.2636
| 1,764.3493
| 0.111571
| -416.743472
| -416.734128
| -416.733184
| -416.780122
| 31.918
|
NC(C#N)C#CC1CO1
|
N#CC(N)C#CC1CO1
| false
|
CCC(C)CCC1CC1
|
C1CO1
| 122.127
| 31.1044
| -0.76052
| 3
| 1
|
42,483
| 4.5062
| 0.75819
| 0.67615
| 0.4947
| 73.96
| -0.2568
| -0.0445
| 0.2123
| 1,605.7973
| 0.122567
| -437.840871
| -437.831783
| -437.830839
| -437.87625
| 31.811
|
O=C(OCC1CN1)C#C
|
C#CC(=O)OCC1CN1
| false
|
CCC(C)CCC1CC1
|
C1CN1
| 125.127
| 31.5827
| -0.8654
| 3
| 1
|
863
| 6.44142
| 2.04316
| 1.57601
| 1.4242
| 64.74
| -0.1766
| 0.0551
| 0.2317
| 779.2426
| 0.126563
| -304.737186
| -304.729942
| -304.728998
| -304.768244
| 26.483
|
CC1=CC=C(N)N1
|
Cc1ccc(N)[nH]1
| false
|
CC1CCC(C)C1
|
c1cc[nH]c1
| 96.133
| 29.9421
| 0.90532
| 1
| 2
|
102,917
| 1.78436
| 1.31011
| 0.88065
| 2.5603
| 73.12
| -0.2624
| -0.0416
| 0.2208
| 1,354.3493
| 0.144491
| -439.095361
| -439.085279
| -439.084335
| -439.131621
| 34.551
|
CCC(OCC#N)C=O
|
CCC(C=O)OCC#N
| false
|
CCCCC(CC)CC
| 127.143
| 31.708
| 0.50408
| 3
| 0
|
|
59,867
| 3.00795
| 0.92013
| 0.78793
| 3.4871
| 85.19
| -0.2255
| 0.0657
| 0.2912
| 1,584.9212
| 0.203682
| -421.651807
| -421.640234
| -421.63929
| -421.688993
| 40.631
|
CC(C)NC(=O)N(C)C
|
CC(C)NC(=O)N(C)C
| true
|
CC(C)CC(C)C(C)C
| 130.191
| 37.3547
| 0.666
| 1
| 1
|
|
61,245
| 3.39045
| 0.8335
| 0.7798
| 2.6146
| 81.95
| -0.245
| 0.0506
| 0.2957
| 1,541.6575
| 0.168003
| -403.08526
| -403.074803
| -403.073859
| -403.121443
| 37.737
|
CC1NC1C(O)CC#C
|
C#CCC(O)C1NC1C
| false
|
CCCC(C)C1CC1C
|
C1CN1
| 125.171
| 35.8425
| -0.2691
| 2
| 2
|
114,101
| 2.8607
| 1.22139
| 1.02808
| 1.4755
| 85.72
| -0.2336
| 0.0815
| 0.3151
| 1,305.2304
| 0.204978
| -388.276392
| -388.266963
| -388.266019
| -388.310678
| 36.06
|
CCC1OC2(C)CCC12
|
CCC1OC2(C)CCC12
| true
|
CCC1CC2(C)CCC12
|
C1CC2OCC12
| 126.199
| 36.293
| 1.9639
| 1
| 0
|
53,005
| 4.23211
| 0.93421
| 0.86344
| 1.2086
| 88.25
| -0.2179
| 0.0088
| 0.2266
| 1,413.0337
| 0.147266
| -364.767425
| -364.758798
| -364.757853
| -364.801885
| 31.871
|
CC#CC12CN1CC=C2
|
CC#CC12C=CCN1C2
| false
|
CCCC12CCCC1C2
|
C1=CC2CN2C1
| 119.167
| 36.894
| 0.6339
| 1
| 0
|
5,533
| 3.14446
| 1.9142
| 1.23558
| 1.4538
| 72.73
| -0.1756
| 0.0403
| 0.2159
| 988.3871
| 0.142295
| -363.887451
| -363.879094
| -363.87815
| -363.92074
| 29.916
|
CNC1=C(C)C=CO1
|
CNc1occc1C
| false
|
CCC1CCCC1C
|
c1ccoc1
| 111.144
| 32.9917
| 1.62972
| 2
| 1
|
83,524
| 2.76668
| 1.72126
| 1.57941
| 1.5844
| 76.45
| -0.2278
| 0.0765
| 0.3042
| 951.6403
| 0.175115
| -403.131638
| -403.1246
| -403.123656
| -403.162496
| 29.936
|
OC1C2CCC1C1NC21
|
OC1C2CCC1C1NC21
| true
|
CC1C2CCC1C1CC21
|
C1CC2CC1C1NC21
| 125.171
| 32.9325
| -0.2725
| 2
| 2
|
64,774
| 2.87774
| 1.17366
| 1.04382
| 4.4124
| 78.18
| -0.2634
| 0.0277
| 0.2911
| 1,225.664
| 0.171462
| -403.175329
| -403.166259
| -403.165314
| -403.209645
| 33.521
|
CC1(CC#N)CCOC1
|
CC1(CC#N)CCOC1
| true
|
CCCC1(C)CCCC1
|
C1CCOC1
| 125.171
| 33.773
| 1.32668
| 2
| 0
|
77,607
| 1.92969
| 1.72047
| 1.66971
| 3.0034
| 68.52
| -0.2207
| -0.0054
| 0.2152
| 971.74
| 0.134212
| -458.937329
| -458.928718
| -458.927774
| -458.969817
| 33.447
|
OC1C2(O)CC=CC12O
|
OC1C2(O)C=CCC12O
| false
|
CC1C2(C)CCCC12C
|
C1=CC2CC2C1
| 128.127
| 29.6634
| -1.217
| 3
| 3
|
22,696
| 2.72807
| 1.3135
| 1.02689
| 4.1828
| 75.44
| -0.2577
| 0.0127
| 0.2704
| 1,143.805
| 0.112825
| -416.716598
| -416.708824
| -416.70788
| -416.749031
| 29.349
|
ON=C1C2CC1(C2)C#N
|
N#CC12CC(C1)C2=NO
| false
|
CCC1C2CC1(CC)C2
|
N=C1C2CC1C2
| 122.127
| 29.9915
| 0.75018
| 3
| 1
|
116,870
| 4.00424
| 0.55121
| 0.50837
| 3.1429
| 86.6
| -0.267
| 0.0072
| 0.2742
| 2,186.5714
| 0.157973
| -382.050646
| -382.03988
| -382.038935
| -382.088824
| 36.913
|
CCCC#CC(N)C#N
|
CCCC#CC(N)C#N
| true
|
CCCCCC(C)CC
| 122.171
| 36.2724
| 0.64078
| 2
| 1
|
|
49,919
| 4.44237
| 0.83672
| 0.76082
| 1.038
| 76.74
| -0.2553
| -0.0422
| 0.2131
| 1,441.1919
| 0.134599
| -421.852286
| -421.843652
| -421.842708
| -421.88731
| 30.463
|
O=CC1CC(C=O)C=C1
|
O=CC1C=CC(C=O)C1
| false
|
CCC1CCC(CC)C1
|
C1=CCCC1
| 124.139
| 32.865
| 0.5765
| 2
| 0
|
65,415
| 3.80006
| 0.85844
| 0.77955
| 3.1539
| 75.34
| -0.2887
| -0.0034
| 0.2852
| 1,427.3712
| 0.123678
| -396.933791
| -396.924618
| -396.923674
| -396.968429
| 32.358
|
CC1(NC1CC#N)C#N
|
CC1(C#N)NC1CC#N
| false
|
CCCC1CC1(C)CC
|
C1CN1
| 121.143
| 31.1717
| 0.15416
| 3
| 1
|
35,558
| 3.45662
| 1.27159
| 1.06903
| 1.7205
| 80.64
| -0.2432
| -0.001
| 0.2422
| 1,145.2576
| 0.13579
| -384.617734
| -384.60998
| -384.609036
| -384.650105
| 30.085
|
C#CC1OC2CCC=C12
|
C#CC1OC2CCC=C12
| true
|
CCC1CC2CCCC12
|
C1=C2COC2CC1
| 120.151
| 34.811
| 1.1072
| 1
| 0
|
90,885
| 2.37932
| 1.97195
| 1.44931
| 1.908
| 77.04
| -0.2303
| 0.0651
| 0.2953
| 981.3937
| 0.172181
| -403.122316
| -403.114378
| -403.113434
| -403.154187
| 32.051
|
CC12CC3C(CC1O)N23
|
CC12CC3C(CC1O)N32
| false
|
CC1CC2C3CC1(C)C23
|
C1CC2C3CC1N23
| 125.171
| 33.0608
| -0.0338
| 2
| 1
|
64,225
| 3.12338
| 0.97428
| 0.90842
| 2.3163
| 84.86
| -0.2433
| 0.0544
| 0.2976
| 1,403.4409
| 0.17949
| -387.044662
| -387.034559
| -387.033614
| -387.080017
| 37.346
|
CC1(C)COC1CC#C
|
C#CCC1OCC1(C)C
| false
|
CCCC1CCC1(C)C
|
C1COC1
| 124.183
| 36.971
| 1.4347
| 1
| 0
|
107,054
| 3.61057
| 1.03341
| 0.92352
| 0.2198
| 92.53
| -0.2521
| 0.0859
| 0.338
| 1,424.8617
| 0.229982
| -352.375117
| -352.365623
| -352.364678
| -352.408985
| 37.383
|
CCC12CC1C(C)CC2
|
CCC12CCC(C)C1C2
| false
|
CCC12CCC(C)C1C2
|
C1CC2CC2C1
| 124.227
| 39.229
| 2.8326
| 0
| 0
|
32,824
| 3.04694
| 1.23982
| 0.92741
| 1.9871
| 75.43
| -0.1744
| 0.0421
| 0.2165
| 1,240.2993
| 0.148288
| -439.107976
| -439.099118
| -439.098174
| -439.142076
| 33.202
|
NC1=C(CCO)C=CO1
|
Nc1occc1CCO
| false
|
CCCC1CCCC1C
|
c1ccoc1
| 127.143
| 33.9102
| 0.3966
| 3
| 2
|
111,976
| 2.3622
| 1.32
| 1.07579
| 2.3598
| 79.53
| -0.2516
| -0.002
| 0.2497
| 1,234.4985
| 0.182927
| -424.236646
| -424.227441
| -424.226497
| -424.270581
| 35.353
|
CCC1C=CC(O)C1O
|
CCC1C=CC(O)C1O
| true
|
CCC1CCC(C)C1C
|
C1=CCCC1
| 128.171
| 34.9346
| 0.3042
| 2
| 2
|
89,599
| 4.80838
| 0.96559
| 0.89324
| 3.0101
| 76.04
| -0.2485
| 0.0286
| 0.277
| 1,316.529
| 0.146705
| -401.928374
| -401.919743
| -401.918798
| -401.962001
| 32.144
|
CC1OC2(CC#N)CC12
|
CC1OC2(CC#N)CC12
| true
|
CCCC12CC(C)C1C2
|
C1OC2CC12
| 123.155
| 31.615
| 1.07748
| 2
| 0
|
128,685
| 3.24386
| 1.25578
| 0.91647
| 1.3699
| 72.51
| -0.1967
| 0.0491
| 0.2458
| 1,241.9022
| 0.137521
| -451.32711
| -451.317714
| -451.31677
| -451.360987
| 33.973
|
COC1=NNC(N)=C1N
|
COc1n[nH]c(N)c1N
| false
|
CCC1CCC(C)C1C
|
c1cn[nH]c1
| 128.135
| 33.9645
| -0.4173
| 4
| 3
|
52,854
| 3.54424
| 0.87918
| 0.85454
| 2.9942
| 80.72
| -0.2412
| 0.0393
| 0.2805
| 1,464.1636
| 0.157746
| -423.00249
| -422.992636
| -422.991691
| -423.039312
| 34.745
|
CC#CC1(O)CCOC1
|
CC#CC1(O)CCOC1
| true
|
CCCC1(C)CCCC1
|
C1CCOC1
| 126.155
| 33.8358
| 0.1611
| 2
| 1
|
109,593
| 1.97626
| 1.60184
| 1.14292
| 1.7146
| 74.11
| -0.2473
| 0.0487
| 0.296
| 1,176.3208
| 0.181043
| -461.336475
| -461.326503
| -461.325559
| -461.371086
| 37.057
|
COC1C(O)C(C)C1O
|
COC1C(O)C(C)C1O
| true
|
CCC1C(C)C(C)C1C
|
C1CCC1
| 132.159
| 31.9746
| -0.6271
| 3
| 2
|
101,723
| 3.22076
| 0.77444
| 0.71447
| 2.509
| 86.68
| -0.2199
| 0.0669
| 0.2868
| 1,727.2045
| 0.215273
| -405.518133
| -405.507252
| -405.506307
| -405.554596
| 39.855
|
CCC(O)CC1CN1C
|
CCC(O)CC1CN1C
| true
|
CCC(C)CC1CC1C
|
C1CN1
| 129.203
| 37.3328
| 0.4614
| 2
| 1
|
101,089
| 2.15225
| 1.3716
| 0.96163
| 1.6119
| 72.33
| -0.2611
| -0.0432
| 0.2178
| 1,267.2019
| 0.156098
| -460.151153
| -460.14136
| -460.140416
| -460.186033
| 35.432
|
CCC(O)C1(CO1)C=O
|
CCC(O)C1(C=O)CO1
| false
|
CCC(C)C1(CC)CC1
|
C1CO1
| 130.143
| 31.0448
| -0.2748
| 3
| 1
|
33,026
| 4.59843
| 0.85588
| 0.76873
| 2.3797
| 81.18
| -0.2498
| -0.0218
| 0.2281
| 1,465.8866
| 0.149719
| -402.003166
| -401.99482
| -401.993876
| -402.037142
| 30.518
|
OCCC1=CN=CC=C1
|
OCCc1cccnc1
| false
|
CCCC1CCCCC1
|
c1ccncc1
| 123.155
| 35.0268
| 0.6164
| 2
| 1
|
118,831
| 3.04528
| 0.88334
| 0.77394
| 3.8103
| 79.08
| -0.2359
| 0.0634
| 0.2992
| 1,544.2092
| 0.192907
| -441.452177
| -441.441573
| -441.440628
| -441.488422
| 38.551
|
CC1(CCO)NC1CO
|
CC1(CCO)NC1CO
| true
|
CCCC1(C)CC1CC
|
C1CN1
| 131.175
| 34.1173
| -0.9084
| 3
| 3
|
95,213
| 2.38989
| 1.65554
| 1.15899
| 1.2339
| 84.74
| -0.243
| 0.0778
| 0.3209
| 1,159.5801
| 0.207394
| -388.291422
| -388.282736
| -388.281792
| -388.324282
| 34.88
|
CC1OCC2CC2C1C
|
CC1OCC2CC2C1C
| true
|
CC1CCC2CC2C1C
|
C1CC2CC2CO1
| 126.199
| 36.175
| 1.6773
| 1
| 0
|
86,152
| 2.33764
| 1.65375
| 1.12984
| 2.6967
| 68.93
| -0.252
| 0.0182
| 0.2702
| 1,098.1167
| 0.148375
| -476.265228
| -476.256496
| -476.255552
| -476.298521
| 32.505
|
CN1CC(O)C(O)C1=O
|
CN1CC(O)C(O)C1=O
| true
|
CC1CC(C)C(C)C1C
|
O=C1CCCN1
| 131.131
| 29.6506
| -1.8198
| 3
| 2
|
53,085
| 3.87423
| 0.93956
| 0.7634
| 4.4752
| 82.12
| -0.2454
| -0.053
| 0.1924
| 1,449.2846
| 0.111854
| -420.657447
| -420.648822
| -420.647877
| -420.692971
| 29.861
|
CC#CC1=CCOC1=O
|
CC#CC1=CCOC1=O
| true
|
CCCC1CCCC1C
|
O=C1C=CCO1
| 122.123
| 32.492
| 0.4929
| 2
| 0
|
89,869
| 3.49355
| 1.02975
| 0.89588
| 4.59
| 82.48
| -0.2236
| 0.0269
| 0.2505
| 1,339.2946
| 0.159075
| -382.044061
| -382.035293
| -382.034349
| -382.077717
| 32.647
|
CN1CC2(CC2C#N)C1
|
CN1CC2(CC2C#N)C1
| true
|
CCC1CC12CC(C)C2
|
C1CC12CNC2
| 122.171
| 33.65
| 0.46168
| 2
| 0
|
7,390
| 3.36001
| 0.98624
| 0.81405
| 0.0034
| 89.16
| -0.2941
| 0.0839
| 0.378
| 1,545.6439
| 0.244627
| -315.49024
| -315.479198
| -315.478254
| -315.526677
| 40.338
|
CCCC(C)C(C)C
|
CCCC(C)C(C)C
| true
|
CCCC(C)C(C)C
| 114.232
| 38.91
| 3.0786
| 0
| 0
|
|
25,085
| 3.14889
| 1.6303
| 1.10488
| 4.1506
| 74.51
| -0.1835
| 0.043
| 0.2264
| 1,058.0227
| 0.139797
| -418.080186
| -418.072813
| -418.071868
| -418.112037
| 28.458
|
O=C1NC=C2CCCN12
|
O=c1[nH]cc2n1CCC2
| false
|
CC1CCC2CCCC12
|
O=c1[nH]cc2n1CCC2
| 124.143
| 33.3737
| 0.1226
| 2
| 1
|
3,210
| 3.60275
| 3.42134
| 2.11899
| 4.2957
| 55.15
| -0.2488
| -0.0014
| 0.2474
| 620.7234
| 0.102267
| -340.578657
| -340.572451
| -340.571506
| -340.608586
| 23.075
|
OC1C2CN2C1=N
|
N=C1C(O)C2CN12
| false
|
CC1C(C)C2CC12
|
N=C1CC2CN12
| 98.105
| 24.2275
| -0.97763
| 2
| 2
|
105,688
| 3.08086
| 0.90698
| 0.80425
| 2.7017
| 76.65
| -0.252
| 0.0301
| 0.2821
| 1,487.6048
| 0.16962
| -440.296232
| -440.28635
| -440.285406
| -440.332231
| 35.243
|
CCC1(CNC=O)CO1
|
CCC1(CNC=O)CO1
| true
|
CCCCC1(CC)CC1
|
C1CO1
| 129.159
| 33.0407
| -0.0886
| 2
| 1
|
55,328
| 2.09301
| 1.61534
| 1.15615
| 5.24
| 69.31
| -0.2522
| -0.0016
| 0.2506
| 1,081.147
| 0.125872
| -434.082962
| -434.074545
| -434.073601
| -434.116399
| 30.937
|
NC(=O)C1CNC1C#N
|
N#CC1NCC1C(N)=O
| false
|
CCC1CCC1C(C)C
|
C1CNC1
| 125.131
| 30.0881
| -1.41672
| 3
| 2
|
20,165
| 3.41242
| 2.99403
| 2.12007
| 1.8027
| 67.36
| -0.2325
| 0.0013
| 0.2338
| 686.8743
| 0.133538
| -346.574824
| -346.56936
| -346.568416
| -346.604029
| 23.081
|
C1C2OC3C=CC1C23
|
C1=CC2OC3CC1C23
| false
|
C1CC2CC3CC1C23
|
C1=CC2OC3CC1C23
| 108.14
| 29.398
| 0.9597
| 1
| 0
|
58,081
| 1.83605
| 1.71159
| 1.12512
| 5.1175
| 70.85
| -0.2897
| -0.0069
| 0.2828
| 1,120.8011
| 0.12007
| -437.847378
| -437.837354
| -437.83641
| -437.881794
| 36.458
|
CC(O)C(O)(C#C)C#N
|
C#CC(O)(C#N)C(C)O
| false
|
CCC(C)(CC)C(C)C
| 125.127
| 31.0766
| -0.74492
| 3
| 2
|
|
123,126
| 5.79965
| 0.45151
| 0.43048
| 29.5564
| 196.62
| -0.1045
| -0.0799
| 0.0246
| 2,471.8834
| 0.192844
| -441.395258
| -441.384278
| -441.383334
| -441.434027
| 37.707
|
[NH3+]CCCCCC([O-])=O
|
[NH3+]CCCCCC(=O)[O-]
| false
|
CCCCCCC(C)C
| 131.175
| 31.2301
| -1.4614
| 2
| 1
|
|
21,231
| 7.62975
| 1.11265
| 0.98529
| 3.1081
| 60.06
| -0.2418
| -0.0698
| 0.172
| 1,130.7857
| 0.106866
| -411.969305
| -411.961824
| -411.96088
| -412.002031
| 25.654
|
CNCC1=NON=N1
|
CNCc1nnon1
| false
|
CCCC1CCCC1
|
c1nnon1
| 114.108
| 24.8567
| -0.816
| 5
| 1
|
4,162
| 4.43421
| 1.22456
| 1.01599
| 2.1934
| 65.22
| -0.2403
| -0.004
| 0.2363
| 1,112.8552
| 0.130248
| -416.978754
| -416.970551
| -416.969607
| -417.011832
| 29.605
|
OCC1NCC1=NO
|
OCC1NCC1=NO
| true
|
CCC1CCC1CC
|
N=C1CNC1
| 116.12
| 28.098
| -1.2193
| 4
| 3
|
66,882
| 2.67968
| 2.07147
| 1.45421
| 2.9229
| 68.72
| -0.2344
| -0.0356
| 0.1988
| 894.0133
| 0.112896
| -416.781443
| -416.774375
| -416.77343
| -416.812814
| 27.241
|
CC12C3C(N=CN13)C2=O
|
CC12C(=O)C3N=CN1C32
| false
|
CC1C2CCC3C2C13C
|
O=C1C2N=CN3C1C23
| 122.127
| 31.319
| -0.5775
| 3
| 0
|
120,374
| 2.7278
| 1.30297
| 0.97106
| 2.061
| 75.29
| -0.2171
| 0.0018
| 0.2189
| 1,219.9127
| 0.148958
| -435.284117
| -435.275307
| -435.274363
| -435.318692
| 31.772
|
OCCN1C=NCC1=N
|
N=C1CN=CN1CCO
| false
|
CCCC1CCCC1C
|
N=C1CN=CN1
| 127.147
| 34.8775
| -0.70013
| 3
| 2
|
121,251
| 3.21573
| 0.77472
| 0.66894
| 3.6156
| 74.79
| -0.2463
| 0.0635
| 0.3098
| 1,678.8795
| 0.1816
| -461.327691
| -461.317582
| -461.316638
| -461.363897
| 35.775
|
OCCC1COC1CO
|
OCCC1COC1CO
| true
|
CCCC1CCC1CC
|
C1COC1
| 132.159
| 32.0186
| -0.6239
| 3
| 2
|
122,896
| 4.6371
| 0.50977
| 0.47397
| 4.9308
| 87.79
| -0.2613
| 0.0251
| 0.2864
| 2,327.8126
| 0.205119
| -384.488766
| -384.477593
| -384.476649
| -384.526088
| 39.5
|
CCCCCC(N)C#N
|
CCCCCC(N)C#N
| true
|
CCCCCC(C)CC
| 126.203
| 37.7304
| 1.41758
| 2
| 1
|
|
26,990
| 3.19164
| 1.17843
| 0.88864
| 2.978
| 80.71
| -0.2116
| 0.0338
| 0.2454
| 1,278.8494
| 0.135788
| -380.884391
| -380.875435
| -380.874491
| -380.919081
| 32.425
|
CC1=C(CC#C)NC=N1
|
C#CCc1[nH]cnc1C
| false
|
CCCC1CCCC1C
|
c1c[nH]cn1
| 120.155
| 35.8617
| 0.89382
| 1
| 1
|
104,075
| 2.71113
| 1.28215
| 1.13414
| 2.2254
| 76.22
| -0.2475
| 0.031
| 0.2785
| 1,207.0997
| 0.16917
| -440.316623
| -440.307027
| -440.306083
| -440.350946
| 35.187
|
COC1(C)CN=C(C)O1
|
COC1(C)CN=C(C)O1
| true
|
CCC1(C)CCC(C)C1
|
C1=NCCO1
| 129.159
| 34.475
| 0.7976
| 3
| 0
|
133,438
| 3.09472
| 1.39734
| 0.96267
| 1.8656
| 59.03
| -0.2557
| -0.0854
| 0.1703
| 1,051.3127
| 0.063902
| -537.902169
| -537.895247
| -537.894303
| -537.933968
| 25.654
|
FC1=CC(F)=NOC1=N
|
N=c1onc(F)cc1F
| false
|
CC1CCC(C)C(C)C1
|
N=c1cccno1
| 132.069
| 22.2737
| 0.43227
| 3
| 1
|
82,619
| 2.41747
| 2.09239
| 1.55703
| 1.739
| 65.23
| -0.2355
| 0.0853
| 0.3208
| 902.9232
| 0.137087
| -458.94711
| -458.939973
| -458.939029
| -458.978311
| 28.772
|
CC12C3OC(OC13)C2O
|
CC12C(O)C3OC1C2O3
| false
|
CC1C2CC3C(C2)C13C
|
C1C2OC3C1C3O2
| 128.127
| 27.6478
| -0.5091
| 3
| 1
|
103,985
| 2.69699
| 1.33862
| 1.20659
| 2.686
| 74.75
| -0.2277
| 0.0553
| 0.2829
| 1,134.8414
| 0.169608
| -440.236306
| -440.227039
| -440.226095
| -440.269758
| 35.584
|
CC12CN1CC2(O)CO
|
CC12CN1CC2(O)CO
| true
|
CCC1(C)CC2CC21C
|
C1CN2CC12
| 129.159
| 32.0136
| -1.2023
| 3
| 2
|
76,171
| 2.03043
| 1.42751
| 1.18319
| 3.3641
| 84.6
| -0.2626
| 0.0334
| 0.296
| 1,203.2606
| 0.180641
| -383.281675
| -383.27105
| -383.270106
| -383.316401
| 39.233
|
CC1C(C)(C)C1(N)C#N
|
CC1C(C)(C)C1(N)C#N
| true
|
CCC1(C)C(C)C1(C)C
|
C1CC1
| 124.187
| 35.4764
| 0.88338
| 2
| 1
|
348
| 8.88595
| 2.34892
| 1.87991
| 3.6839
| 51
| -0.2591
| -0.0243
| 0.2349
| 627.8913
| 0.0833
| -285.282532
| -285.275639
| -285.274695
| -285.313335
| 22.928
|
CNC(=O)C#C
|
C#CC(=O)NC
| false
|
CCC(C)CC
| 83.09
| 22.8997
| -0.6344
| 1
| 1
|
|
76,873
| 2.60066
| 1.84927
| 1.50002
| 2.9727
| 62.95
| -0.245
| 0.0022
| 0.2472
| 905.2545
| 0.125654
| -475.009615
| -475.002246
| -475.001301
| -475.041717
| 28.505
|
OC1C(O)C2N=COC12
|
OC1C(O)C2OC=NC12
| false
|
CC1C(C)C2CCCC12
|
C1=NC2CCC2O1
| 129.115
| 29.1666
| -1.4825
| 4
| 2
|
63,990
| 3.01517
| 1.45437
| 1.27142
| 2.0897
| 69.99
| -0.2493
| 0.0655
| 0.3148
| 1,050.065
| 0.158821
| -460.150488
| -460.142162
| -460.141217
| -460.183202
| 32.213
|
CC1(O)CC2OCOC12
|
CC1(O)CC2OCOC21
| false
|
CC1(C)CC2CCCC21
|
C1OC2CCC2O1
| 130.143
| 29.8538
| -0.1174
| 3
| 1
|
74,077
| 2.7178
| 1.51179
| 1.10761
| 4.2048
| 79.73
| -0.2282
| -0.0491
| 0.179
| 1,133.0957
| 0.147106
| -401.963706
| -401.955121
| -401.954177
| -401.996618
| 32.356
|
CC1=CC(=O)C2(C)NC12
|
CC1=CC(=O)C2(C)NC12
| true
|
CC1CC(C)C2(C)CC12
|
O=C1C=CC2NC12
| 123.155
| 34.0927
| 0.2459
| 2
| 1
|
88,230
| 4.34247
| 0.6754
| 0.64095
| 2.727
| 89.03
| -0.2318
| 0.0249
| 0.2567
| 1,797.0137
| 0.159368
| -381.987449
| -381.978037
| -381.977093
| -382.023861
| 33.685
|
CC1NC1C#CC1CN1
|
CC1NC1C#CC1CN1
| true
|
CC1CC1CCC1CC1
|
C(#CC1CN1)C1CN1
| 122.171
| 35.9524
| -0.6781
| 2
| 2
|
96,181
| 2.28253
| 1.7191
| 1.13547
| 1.1807
| 85.23
| -0.2396
| 0.0806
| 0.3202
| 1,164.6287
| 0.20824
| -388.296052
| -388.28777
| -388.286826
| -388.328508
| 33.403
|
CC1OCCC2CCC12
|
CC1OCCC2CCC21
| false
|
CC1CCCC2CCC12
|
C1CC2CCC2CO1
| 126.199
| 36.245
| 1.8214
| 1
| 0
|
10,766
| 3.53545
| 1.4314
| 1.30467
| 1.5179
| 70.62
| -0.2612
| 0.0812
| 0.3424
| 1,049.4484
| 0.174758
| -386.126993
| -386.117797
| -386.116853
| -386.160374
| 34.325
|
CCC(C)(O)C1CO1
|
CCC(C)(O)C1CO1
| true
|
CCC(C)(C)C1CC1
|
C1CO1
| 116.16
| 30.6548
| 0.5462
| 2
| 1
|
94,719
| 3.32433
| 1.29378
| 1.11123
| 1.6261
| 78.82
| -0.2438
| 0.0909
| 0.3347
| 1,189.2572
| 0.182234
| -424.225182
| -424.216459
| -424.215515
| -424.258035
| 34.12
|
CC1OCC2(C)CC2O1
|
CC1OCC2(C)CC2O1
| true
|
CC1CCC2(C)CC2C1
|
C1OCC2CC2O1
| 128.171
| 33.011
| 1.1578
| 2
| 0
|
42,818
| 3.13792
| 1.45216
| 1.30806
| 1.8658
| 76.42
| -0.2346
| -0.0009
| 0.2337
| 1,030.4942
| 0.149561
| -401.918107
| -401.910894
| -401.90995
| -401.949675
| 29.117
|
O=C1C2CC3(CC3)C1N2
|
O=C1C2CC3(CC3)C1N2
| true
|
CC1C2CC1C1(CC1)C2
|
O=C1C2CC3(CC3)C1N2
| 123.155
| 32.0027
| 0.0798
| 2
| 1
|
26,758
| 3.16361
| 1.54463
| 1.06165
| 1.5659
| 69.38
| -0.1767
| 0.0282
| 0.2049
| 1,065.4307
| 0.113481
| -453.937193
| -453.929205
| -453.92826
| -453.969587
| 29.463
|
OC1=C(O)N2CCC2=N1
|
Oc1nc2n(c1O)CC2
| false
|
CC1CC2CCC2C1C
|
c1cn2c(n1)CC2
| 126.115
| 29.2606
| -0.1496
| 4
| 2
|
98,987
| 4.01098
| 0.82915
| 0.69305
| 1.1633
| 73.25
| -0.2266
| -0.0164
| 0.2103
| 1,586.4316
| 0.146516
| -472.442448
| -472.432055
| -472.431111
| -472.479339
| 35.798
|
CNC(=N)NC(=O)CO
|
CNC(=N)NC(=O)CO
| true
|
CCC(C)CC(C)CC
| 131.135
| 32.0149
| -1.75093
| 3
| 4
|
|
102,059
| 2.20469
| 1.20941
| 0.82307
| 4.9954
| 72.88
| -0.2623
| -0.0373
| 0.225
| 1,357.4041
| 0.144602
| -439.098562
| -439.088128
| -439.087183
| -439.135086
| 35.71
|
CC(C#N)C(CO)C=O
|
CC(C#N)C(C=O)CO
| false
|
CCC(C)C(CC)CC
| 127.143
| 31.4168
| -0.04652
| 3
| 1
|
|
131,778
| 3.23385
| 0.98679
| 0.80178
| 2.4834
| 67.68
| -0.2251
| -0.0035
| 0.2216
| 1,368.5114
| 0.125118
| -471.196705
| -471.187994
| -471.18705
| -471.231282
| 31.12
|
OCCC1=C(O)N=NN1
|
OCCc1[nH]nnc1O
| false
|
CCCC1CCCC1C
|
c1c[nH]nn1
| 129.119
| 28.8373
| -0.9549
| 4
| 3
|
126,706
| 1.89146
| 1.87959
| 1.02939
| 5.8915
| 81.28
| -0.2343
| 0.0265
| 0.2608
| 1,210.6376
| 0.17083
| -399.371331
| -399.361713
| -399.360769
| -399.405871
| 34.579
|
CCN1C(C)=NN=C1C
|
CCn1c(C)nnc1C
| false
|
CCC1C(C)CCC1C
|
c1nnc[nH]1
| 125.175
| 35.17
| 0.91484
| 3
| 0
|
57,642
| 3.18276
| 0.99068
| 0.94039
| 5.0783
| 72.53
| -0.2931
| 0.0256
| 0.3186
| 1,310.8149
| 0.14517
| -439.072231
| -439.062614
| -439.06167
| -439.107267
| 34.84
|
CC(O)(CC1CO1)C#N
|
CC(O)(C#N)CC1CO1
| false
|
CCC(C)(C)CC1CC1
|
C1CO1
| 127.143
| 30.5938
| 0.04988
| 3
| 1
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.