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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
105,266
| 1.98587
| 1.45413
| 1.07943
| 1.0304
| 86.12
| -0.2395
| 0.0905
| 0.33
| 1,280.8228
| 0.203983
| -388.254191
| -388.24408
| -388.243136
| -388.289373
| 37.741
|
COC1(CC1C)C1CC1
|
COC1(C2CC2)CC1C
| false
|
CCC1(C2CC2)CC1C
|
C1CC1C1CC1
| 126.199
| 36.245
| 1.8214
| 1
| 0
|
86,866
| 3.35885
| 1.10072
| 0.86393
| 3.8679
| 74.31
| -0.25
| -0.035
| 0.2151
| 1,309.4988
| 0.147331
| -439.143235
| -439.13442
| -439.133475
| -439.177438
| 31.761
|
CC1CN(CC1=O)C=O
|
CC1CN(C=O)CC1=O
| false
|
CCC1CC(C)C(C)C1
|
O=C1CCNC1
| 127.143
| 31.808
| -0.3364
| 2
| 0
|
97,816
| 4.94826
| 0.69704
| 0.66377
| 1.6389
| 85.88
| -0.2361
| 0.0488
| 0.2849
| 1,756.4607
| 0.158055
| -385.825251
| -385.816089
| -385.815145
| -385.861169
| 33.001
|
CCC#CC1CC2OC12
|
CCC#CC1CC2OC12
| true
|
CCCCC1CC2CC12
|
C1CC2OC12
| 122.167
| 34.835
| 1.1871
| 1
| 0
|
46,810
| 2.71488
| 1.67847
| 1.1954
| 5.1023
| 68.55
| -0.273
| -0.0193
| 0.2538
| 993.2083
| 0.102814
| -432.861421
| -432.854161
| -432.853217
| -432.893295
| 27.191
|
N=C1OCC2NC12C#N
|
N#CC12NC1COC2=N
| false
|
CCC12CC1CCC2C
|
N=C1OCC2NC12
| 123.115
| 28.9464
| -0.77195
| 4
| 2
|
15,327
| 3.25123
| 1.30277
| 0.98956
| 2.1408
| 72.96
| -0.2459
| 0.0094
| 0.2552
| 1,162.1806
| 0.103668
| -345.316772
| -345.308049
| -345.307105
| -345.352048
| 29.841
|
CC#CC1OC1C#C
|
C#CC1OC1C#CC
| false
|
CCCC1CC1CC
|
C1CO1
| 106.124
| 30.944
| 0.4103
| 1
| 0
|
84,033
| 2.69012
| 1.40375
| 1.14966
| 2.201
| 77.87
| -0.2505
| 0.0763
| 0.3268
| 1,152.6856
| 0.185005
| -424.208359
| -424.200267
| -424.199323
| -424.240701
| 32.124
|
CC1C2COCOCC12
|
CC1C2COCOCC12
| true
|
CC1C2CCCCCC12
|
C1OCC2CC2CO1
| 128.171
| 32.915
| 0.8728
| 2
| 0
|
73,715
| 2.8117
| 1.95689
| 1.3589
| 1.4059
| 66.98
| -0.253
| 0.0605
| 0.3135
| 927.6188
| 0.137211
| -458.891779
| -458.885032
| -458.884088
| -458.922562
| 27.93
|
OC12COCC3C1OC23
|
OC12COCC3C1OC32
| false
|
CC12CCCC3C1CC32
|
C1OCC2C3OC2C13
| 128.127
| 27.9198
| -0.8551
| 3
| 1
|
6,858
| 3.07483
| 1.76597
| 1.55728
| 1.2091
| 77.61
| -0.2401
| 0.0793
| 0.3194
| 972.7054
| 0.201118
| -350.22997
| -350.221674
| -350.22073
| -350.261781
| 33.187
|
CC1(C)CCCCO1
|
CC1(C)CCCCO1
| true
|
CC1(C)CCCCC1
|
C1CCOCC1
| 114.188
| 33.882
| 1.9655
| 1
| 0
|
103,032
| 2.37385
| 1.78393
| 1.20921
| 3.5413
| 76.62
| -0.2798
| 0.0226
| 0.3024
| 1,056.0669
| 0.147715
| -401.897382
| -401.889188
| -401.888243
| -401.930141
| 31.059
|
COC1(C#N)C2CC1C2
|
COC1(C#N)C2CC1C2
| true
|
CCC1(CC)C2CC1C2
|
C1C2CC1C2
| 123.155
| 31.567
| 0.93498
| 2
| 0
|
52,346
| 7.44108
| 0.43049
| 0.41387
| 1.9961
| 93.15
| -0.247
| -0.032
| 0.2151
| 2,461.7695
| 0.132262
| -384.649131
| -384.638956
| -384.638012
| -384.685878
| 34.953
|
O=CCCCC#CC#C
|
C#CC#CCCCC=O
| false
|
CCCCCCCCC
| 120.151
| 36.524
| 0.9922
| 1
| 0
|
|
105,365
| 2.91221
| 0.99667
| 0.82886
| 1.583
| 85.65
| -0.256
| 0.0886
| 0.3446
| 1,492.8343
| 0.204618
| -388.262998
| -388.253155
| -388.252211
| -388.298368
| 36.876
|
CCC1(CC2CC2)CO1
|
CCC1(CC2CC2)CO1
| true
|
CCC1(CC2CC2)CC1
|
C1CC1CC1CO1
| 126.199
| 36.315
| 1.9655
| 1
| 0
|
116,197
| 2.15431
| 1.47196
| 1.14078
| 0.3286
| 81.5
| -0.2473
| 0.0726
| 0.3199
| 1,222.7747
| 0.204506
| -425.436299
| -425.4261
| -425.425156
| -425.471357
| 38.083
|
COC1CCCC1(C)O
|
COC1CCCC1(C)O
| true
|
CCC1CCCC1(C)C
|
C1CCCC1
| 130.187
| 35.2718
| 0.9363
| 2
| 1
|
93,228
| 2.51912
| 1.32983
| 0.94637
| 2.4562
| 82.94
| -0.2095
| -0.0133
| 0.1963
| 1,304.3062
| 0.194803
| -404.384464
| -404.375122
| -404.374178
| -404.418362
| 35.742
|
CC1CCC(=O)C(C)N1
|
CC1CCC(=O)C(C)N1
| true
|
CC1CCC(C)C(C)C1
|
O=C1CCCNC1
| 127.187
| 36.3007
| 0.7159
| 2
| 1
|
6,954
| 2.58062
| 2.23713
| 1.64458
| 2.8676
| 71.79
| -0.2541
| 0.0336
| 0.2877
| 889.931
| 0.166204
| -365.097306
| -365.089208
| -365.088264
| -365.129298
| 30.937
|
CC1(C)CCOC1=N
|
CC1(C)CCOC1=N
| true
|
CC1CCCC1(C)C
|
N=C1CCCO1
| 113.16
| 32.0767
| 1.41017
| 2
| 1
|
120,205
| 3.58639
| 0.84654
| 0.77098
| 2.3315
| 79.5
| -0.2595
| 0.0783
| 0.3378
| 1,525.5733
| 0.182563
| -424.160716
| -424.151612
| -424.150668
| -424.195082
| 34.5
|
OCCC1C2CC1C2O
|
OCCC1C2CC1C2O
| true
|
CCCC1C2CC1C2C
|
C1C2CC1C2
| 128.171
| 32.7966
| -0.0044
| 2
| 2
|
12,577
| 3.10803
| 2.0447
| 1.26224
| 4.9768
| 68.66
| -0.2624
| -0.03
| 0.2324
| 943.3596
| 0.129806
| -383.809397
| -383.801304
| -383.800359
| -383.842098
| 28.666
|
CC1=C(C)C(=O)OC1
|
CC1=C(C)C(=O)OC1
| true
|
CC1CCC(C)C1C
|
O=C1C=CCO1
| 112.128
| 29.333
| 0.8796
| 2
| 0
|
50,283
| 2.75163
| 1.24977
| 0.99427
| 3.433
| 67.91
| -0.2566
| -0.0571
| 0.1995
| 1,164.9959
| 0.109672
| -457.73068
| -457.722372
| -457.721428
| -457.764531
| 29.271
|
O=CC1CC2OC12C=O
|
O=CC1CC2OC12C=O
| true
|
CCC1CC2CC12CC
|
C1CC2OC12
| 126.111
| 27.839
| -0.4583
| 3
| 0
|
28,252
| 4.84418
| 1.16748
| 0.95199
| 2.644
| 72.13
| -0.1806
| 0.0566
| 0.2372
| 1,166.3315
| 0.126054
| -437.903569
| -437.895677
| -437.894733
| -437.936116
| 29.308
|
OC1=CC2=C(COC2)N1
|
Oc1cc2c([nH]1)COC2
| false
|
CC1CC2CCCC2C1
|
c1cc2c([nH]1)COC2
| 125.127
| 30.9505
| 0.7505
| 2
| 2
|
45,114
| 2.93946
| 1.67752
| 1.1467
| 3.439
| 72.53
| -0.2326
| -0.0361
| 0.1965
| 1,030.2917
| 0.126426
| -434.056713
| -434.049199
| -434.048254
| -434.089393
| 29.006
|
N=C1NC2CC2OC1=N
|
N=C1NC2CC2OC1=N
| true
|
CC1CC2CC2CC1C
|
N=C1NC2CC2OC1=N
| 125.131
| 31.8671
| -0.29836
| 3
| 3
|
40,862
| 3.74387
| 1.42886
| 1.31361
| 0.2896
| 85.32
| -0.2393
| 0.0894
| 0.3287
| 1,058.5676
| 0.184616
| -349.892333
| -349.885169
| -349.884224
| -349.923685
| 30.115
|
C1CC2(C1)C1C3CC2C13
|
C1CC2(C1)C1CC3C1C32
| false
|
C1CC2(C1)C1CC3C1C32
|
C1CC2(C1)C1CC3C1C32
| 120.195
| 34.861
| 2.0524
| 0
| 0
|
98,018
| 4.38621
| 0.58809
| 0.54976
| 3.3876
| 77.94
| -0.2722
| -0.0664
| 0.2059
| 1,978.908
| 0.132147
| -458.941492
| -458.931038
| -458.930094
| -458.978756
| 35.851
|
CC(O)C#CC(=O)CO
|
CC(O)C#CC(=O)CO
| true
|
CCC(C)CCC(C)C
| 128.127
| 31.5496
| -1.068
| 3
| 2
|
|
16,243
| 2.95896
| 1.99901
| 1.55827
| 1.5364
| 74.06
| -0.241
| 0.0866
| 0.3276
| 917.3878
| 0.17799
| -348.997352
| -348.989446
| -348.988502
| -349.029647
| 30.245
|
CC1COCC11CC1
|
CC1COCC12CC2
| false
|
CC1CCCC12CC2
|
C1CC2(CC2)CO1
| 112.172
| 31.65
| 1.4329
| 1
| 0
|
89,447
| 2.30324
| 1.67239
| 1.21799
| 0.1275
| 90.25
| -0.2327
| 0.0267
| 0.2594
| 1,152.0197
| 0.206615
| -351.170263
| -351.161589
| -351.160645
| -351.203001
| 34.927
|
CC1CC2(C)CC=CC12
|
CC1CC2(C)CC=CC12
| true
|
CC1CC2(C)CCCC12
|
C1=CC2CCC2C1
| 122.211
| 39.135
| 2.6086
| 0
| 0
|
52,798
| 1.90643
| 1.26497
| 0.84715
| 1.6842
| 88.5
| -0.2334
| 0.0287
| 0.2621
| 1,417.9803
| 0.144044
| -364.729139
| -364.718801
| -364.717857
| -364.766543
| 36.608
|
CC#CC1(C)NC1C#C
|
C#CC1NC1(C)C#CC
| false
|
CCCC1(C)CC1CC
|
C1CN1
| 119.167
| 37.6117
| 0.3734
| 1
| 1
|
24,774
| 4.19059
| 1.3795
| 1.05172
| 6.7157
| 82.67
| -0.1987
| -0.0192
| 0.1795
| 1,093.4135
| 0.127728
| -396.944802
| -396.937668
| -396.936724
| -396.976859
| 27.08
|
N=C1C=C2CCN2C=N1
|
N=c1cc2n(cn1)CC2
| false
|
CC1CCC2CCC2C1
|
N=c1cc2n(cn1)CC2
| 121.143
| 31.7857
| -0.08133
| 3
| 1
|
26,941
| 2.91648
| 1.36555
| 0.98478
| 1.3645
| 78.51
| -0.2174
| 0.0157
| 0.2331
| 1,191.1576
| 0.14868
| -401.952839
| -401.944513
| -401.943569
| -401.986398
| 30.823
|
CC1=C(C=CO1)C1CN1
|
Cc1occc1C1CN1
| false
|
CC1CCCC1C1CC1
|
c1cc(C2CN2)co1
| 123.155
| 34.1887
| 1.23232
| 2
| 1
|
14,504
| 3.86071
| 2.07036
| 1.58149
| 3.9633
| 58.75
| -0.2684
| 0.0072
| 0.2756
| 777.6468
| 0.094629
| -398.527697
| -398.52094
| -398.519996
| -398.558397
| 25.617
|
OC1(C#N)C2CC1O2
|
N#CC1(O)C2CC1O2
| false
|
CCC1(C)C2CC1C2
|
C1C2CC1O2
| 111.1
| 23.8408
| -0.58782
| 3
| 1
|
10,815
| 4.97711
| 1.52554
| 1.21822
| 4.9899
| 67.62
| -0.2622
| -0.0461
| 0.2161
| 970.2162
| 0.131475
| -383.789518
| -383.782269
| -383.781324
| -383.821021
| 27.157
|
CC1COC(=O)C=C1
|
CC1C=CC(=O)OC1
| false
|
CC1CCC(C)CC1
|
O=C1C=CCCO1
| 112.128
| 29.263
| 0.7355
| 2
| 0
|
79,013
| 3.69687
| 1.72128
| 1.55689
| 1.6177
| 80.58
| -0.2312
| 0.0981
| 0.3293
| 935.7776
| 0.174893
| -365.992752
| -365.986235
| -365.98529
| -366.023214
| 27.985
|
CC1C2C3C4CC2C1N34
|
CC1C2C3CC4C2N4C13
| false
|
CC1C2C3CC4C2C4C13
|
C1C2C3CC4C2N4C13
| 121.183
| 33.964
| 0.7072
| 1
| 0
|
22,193
| 1.62472
| 1.16685
| 0.69052
| 0.0832
| 84.33
| -0.2454
| 0.0135
| 0.2588
| 1,627.0177
| 0.166916
| -403.082657
| -403.071891
| -403.070947
| -403.119484
| 38.526
|
CCCC(CC#C)=NO
|
C#CCC(CCC)=NO
| false
|
CCCC(CC)CCC
| 125.171
| 37.5795
| 1.64
| 2
| 1
|
|
42,251
| 3.13458
| 1.1025
| 0.97028
| 6.9153
| 71.96
| -0.2781
| -0.0817
| 0.1964
| 1,195.3547
| 0.087371
| -415.554906
| -415.546373
| -415.545428
| -415.589184
| 29.884
|
O=C(C#C)C1NC1C#N
|
C#CC(=O)C1NC1C#N
| false
|
CCC(C)C1CC1CC
|
C1CN1
| 120.111
| 30.1647
| -0.94732
| 3
| 1
|
64,676
| 3.41023
| 1.04739
| 0.96292
| 5.1757
| 69.15
| -0.2883
| -0.0048
| 0.2835
| 1,231.1306
| 0.12293
| -437.935444
| -437.926855
| -437.925911
| -437.969132
| 31.322
|
CC1(CC#N)CC(=O)O1
|
CC1(CC#N)CC(=O)O1
| true
|
CCCC1(C)CC(C)C1
|
O=C1CCO1
| 125.127
| 29.344
| 0.60568
| 3
| 0
|
75,685
| 3.08246
| 1.29682
| 1.08124
| 1.8499
| 71.69
| -0.2516
| -0.0493
| 0.2023
| 1,117.7829
| 0.122691
| -437.886569
| -437.878029
| -437.877085
| -437.919994
| 30.541
|
CN1C(=O)C2CC12C=O
|
CN1C(=O)C2CC21C=O
| false
|
CCC12CC1C(C)C2C
|
O=C1NC2CC12
| 125.127
| 29.672
| -0.584
| 2
| 0
|
133,647
| 4.63553
| 0.62971
| 0.61897
| 1.9547
| 52.64
| -0.2689
| -0.0391
| 0.2298
| 1,679.7094
| 0.094012
| -605.320525
| -605.311179
| -605.310235
| -605.357031
| 30.679
|
FC(F)(F)COCC=O
|
O=CCOCC(F)(F)F
| false
|
CCCCCC(C)(C)C
| 142.076
| 22.938
| 0.7642
| 2
| 0
|
|
94,501
| 3.79986
| 0.81799
| 0.72746
| 6.5202
| 76.83
| -0.2765
| -0.052
| 0.2245
| 1,483.5789
| 0.099576
| -436.635543
| -436.626604
| -436.62566
| -436.67092
| 30.151
|
OC1COC1C#CC#N
|
N#CC#CC1OCC1O
| false
|
CCCCC1CCC1C
|
C1COC1
| 123.111
| 29.1358
| -0.72692
| 3
| 1
|
13,982
| 5.12593
| 1.20201
| 1.11433
| 1.1551
| 76.27
| -0.241
| 0.0886
| 0.3295
| 1,153.8503
| 0.176866
| -348.963976
| -348.955636
| -348.954692
| -348.997088
| 30.778
|
COCC12CC1CC2
|
COCC12CCC1C2
| false
|
CCCC12CCC1C2
|
C1CC2CC12
| 112.172
| 31.65
| 1.4329
| 1
| 0
|
126,933
| 3.18561
| 1.00961
| 0.77891
| 4.1384
| 79.14
| -0.206
| 0.0064
| 0.2124
| 1,470.4974
| 0.158901
| -419.203392
| -419.194066
| -419.193122
| -419.238078
| 33.705
|
CCNC1=CON=C1C
|
CCNc1conc1C
| false
|
CCCC1CCCC1C
|
c1cnoc1
| 126.159
| 35.4037
| 1.41482
| 3
| 1
|
29,086
| 3.10291
| 1.45728
| 0.99772
| 6.4242
| 69.01
| -0.23
| -0.0552
| 0.1748
| 1,111.0633
| 0.100895
| -473.894957
| -473.887086
| -473.886142
| -473.927583
| 28.959
|
CC1=CNC(=O)C(=O)O1
|
Cc1c[nH]c(=O)c(=O)o1
| false
|
CC1CCC(C)C(C)C1
|
O=c1[nH]ccoc1=O
| 127.099
| 30.3357
| -0.36348
| 3
| 1
|
5,755
| 5.3723
| 2.18284
| 1.82438
| 3.4814
| 66.34
| -0.2185
| 0.006
| 0.2246
| 717.1098
| 0.110351
| -341.549408
| -341.543922
| -341.542978
| -341.578812
| 22.055
|
C1C2C1C1=NC=CN21
|
c1cn2c(n1)C1CC12
| false
|
C1CC2C(C1)C1CC21
|
c1cn2c(n1)C1CC12
| 106.128
| 28.622
| 0.9251
| 2
| 0
|
4,244
| 4.07907
| 2.04033
| 1.36004
| 3.542
| 59.85
| -0.2514
| -0.0437
| 0.2077
| 814.952
| 0.087768
| -410.919789
| -410.913574
| -410.91263
| -410.950403
| 23.165
|
N=C1NC(=O)NC=N1
|
N=c1nc[nH]c(=O)[nH]1
| false
|
CC1CCCC(C)C1
|
N=c1nc[nH]c(=O)[nH]1
| 112.092
| 25.0631
| -1.42253
| 3
| 3
|
49,369
| 2.53456
| 1.36936
| 0.96794
| 3.2969
| 70.25
| -0.2767
| -0.0463
| 0.2304
| 1,153.6042
| 0.100925
| -432.891836
| -432.883633
| -432.882688
| -432.925425
| 28.73
|
N=C1CC(C#N)N1C=O
|
N#CC1CC(=N)N1C=O
| false
|
CCC1CC(C)C1CC
|
N=C1CCN1
| 123.115
| 29.6477
| -0.28205
| 3
| 1
|
80,954
| 2.45538
| 1.38405
| 1.26292
| 4.6991
| 74.21
| -0.2665
| 0.0038
| 0.2703
| 1,087.8243
| 0.135518
| -417.941743
| -417.933329
| -417.932384
| -417.974519
| 31.869
|
CC1N2CC1(O)C2C#N
|
CC1N2CC1(O)C2C#N
| true
|
CCC1C2CC1(C)C2C
|
C1C2CN1C2
| 124.143
| 30.5188
| -0.67262
| 3
| 1
|
111,940
| 3.21172
| 1.26901
| 0.98112
| 5.8663
| 73.83
| -0.2387
| -0.0916
| 0.1471
| 1,189.2499
| 0.124042
| -437.941087
| -437.932608
| -437.931663
| -437.975098
| 30.437
|
CCN1C=CC(=O)C1=O
|
CCN1C=CC(=O)C1=O
| true
|
CCC1CCC(C)C1C
|
O=C1C=CNC1=O
| 125.127
| 31.534
| -0.0687
| 2
| 0
|
43,330
| 2.61246
| 1.8645
| 1.2379
| 5.0024
| 65.11
| -0.2495
| -0.1077
| 0.1418
| 946.4943
| 0.089192
| -456.568915
| -456.561915
| -456.560971
| -456.600743
| 26.114
|
O=C1C=CC2OC2C1=O
|
O=C1C=CC2OC2C1=O
| true
|
CC1CCC2CC2C1C
|
O=C1C=CC2OC2C1=O
| 124.095
| 27.815
| -0.5382
| 3
| 0
|
130,945
| 6.40801
| 0.70289
| 0.66628
| 4.9167
| 71.62
| -0.2464
| -0.0191
| 0.2273
| 1,601.0217
| 0.125324
| -434.103898
| -434.095553
| -434.094609
| -434.138731
| 28.835
|
O=CCCC1=NNC=N1
|
O=CCCc1nc[nH]n1
| false
|
CCCCC1CCCC1
|
c1nc[nH]n1
| 125.131
| 30.7677
| -0.0638
| 3
| 1
|
11,730
| 4.5684
| 1.47234
| 1.2803
| 3.08
| 70.7
| -0.2567
| 0.0226
| 0.2793
| 993.1362
| 0.141857
| -363.843812
| -363.836166
| -363.835222
| -363.875835
| 28.866
|
CCC12CC1C(=N)O2
|
CCC12CC1C(=N)O2
| true
|
CCC12CC(C)C1C2
|
N=C1OC2CC12
| 111.144
| 29.9407
| 1.16257
| 2
| 1
|
34,901
| 1.9717
| 1.9363
| 1.20124
| 2.0228
| 76.35
| -0.2498
| 0.0255
| 0.2753
| 1,038.6221
| 0.109742
| -383.371088
| -383.362845
| -383.361901
| -383.403991
| 31.193
|
C#CC1C2OC2C1C#C
|
C#CC1C(C#C)C2OC12
| false
|
CCC1C(CC)C2CC12
|
C1CC2OC12
| 118.135
| 33.307
| 0.2662
| 1
| 0
|
15,741
| 3.10258
| 2.00349
| 1.27493
| 1.5563
| 65.39
| -0.2424
| -0.0109
| 0.2315
| 915.9561
| 0.119694
| -395.980822
| -395.973148
| -395.972204
| -396.013239
| 27.409
|
N=C(NC=O)N1CC1
|
N=C(NC=O)N1CC1
| true
|
CCCC(C)C1CC1
|
C1CN1
| 113.12
| 28.4994
| -1.01723
| 2
| 2
|
80,174
| 2.16327
| 1.62725
| 1.36773
| 2.7151
| 81.33
| -0.2367
| -0.0133
| 0.2234
| 1,088.3812
| 0.182626
| -387.11915
| -387.110336
| -387.109392
| -387.152265
| 34.096
|
CC1C2CC(=O)C(C)C12
|
CC1C(=O)CC2C(C)C12
| false
|
CC1CC2C(C)C2C1C
|
O=C1CC2CC2C1
| 124.183
| 34.932
| 1.4774
| 1
| 0
|
118,326
| 2.51721
| 1.07166
| 0.8067
| 0.6137
| 79.25
| -0.2328
| -0.0085
| 0.2243
| 1,457.854
| 0.170994
| -436.512864
| -436.502895
| -436.501951
| -436.54829
| 36.333
|
CCCN(C=O)C(N)=N
|
CCCN(C=O)C(=N)N
| false
|
CCCC(CC)C(C)C
| 129.163
| 34.9751
| -0.25173
| 2
| 2
|
|
77,655
| 2.1362
| 1.55132
| 1.2384
| 3.8911
| 71.67
| -0.2343
| -0.0287
| 0.2056
| 1,083.9813
| 0.133337
| -458.920725
| -458.911895
| -458.91095
| -458.954013
| 32.597
|
CC12COC1(C=O)C2O
|
CC12COC1(C=O)C2O
| true
|
CCC12CCC1(C)C2C
|
C1OC2CC12
| 128.127
| 28.8608
| -0.6649
| 3
| 1
|
80,003
| 2.82105
| 1.78581
| 1.58879
| 0.6265
| 75.91
| -0.2159
| -0.006
| 0.2099
| 923.6002
| 0.149128
| -401.846127
| -401.83937
| -401.838426
| -401.876661
| 29.126
|
OC1C2C=CC11CCN21
|
OC1C2C=CC13CCN23
| false
|
CC1C2CCC13CCC23
|
C1=CC23CCN2C1C3
| 123.155
| 32.9888
| -0.2562
| 2
| 1
|
126,737
| 4.49934
| 0.88611
| 0.78709
| 1.4672
| 79.94
| -0.2294
| 0.0264
| 0.2558
| 1,484.9824
| 0.159883
| -419.226895
| -419.217588
| -419.216644
| -419.262428
| 33.174
|
CCN1C=CC(CO)=N1
|
CCn1ccc(CO)n1
| false
|
CCC1CCC(CC)C1
|
c1cn[nH]c1
| 126.159
| 33.8238
| 0.3953
| 3
| 1
|
122,956
| 5.99562
| 0.47191
| 0.45333
| 2.3546
| 87.65
| -0.2499
| 0.07
| 0.3199
| 2,503.8801
| 0.225981
| -426.622893
| -426.610979
| -426.610035
| -426.661082
| 41.647
|
CCC(O)CCCOC
|
CCC(O)CCCOC
| true
|
CCCCCC(C)CC
| 132.203
| 37.4078
| 1.1839
| 2
| 1
|
|
2,866
| 6.2489
| 1.33991
| 1.27851
| 1.4757
| 56.97
| -0.2542
| 0.0648
| 0.319
| 947.205
| 0.137167
| -362.870426
| -362.86265
| -362.861706
| -362.902952
| 27.619
|
OCC1NC1CO
|
OCC1NC1CO
| true
|
CCC1CC1CC
|
C1CN1
| 103.121
| 24.8833
| -1.6886
| 3
| 3
|
51,134
| 4.48121
| 1.04763
| 0.94898
| 1.0725
| 68.92
| -0.2508
| -0.03
| 0.2208
| 1,205.3558
| 0.123686
| -437.886433
| -437.878557
| -437.877613
| -437.920041
| 28.708
|
O=CCC12CC1N=CO2
|
O=CCC12CC1N=CO2
| true
|
CCCC12CCCC1C2
|
C1=NC2CC2O1
| 125.127
| 31.394
| 0.145
| 3
| 0
|
95,570
| 2.55387
| 1.71053
| 1.11085
| 3.7969
| 70.64
| -0.2483
| 0.0011
| 0.2495
| 1,073.008
| 0.137101
| -455.182635
| -455.174249
| -455.173305
| -455.216207
| 30.146
|
CN1CCN=COC1=O
|
CN1CCN=COC1=O
| true
|
CC1CCCCCC1C
|
O=C1NCCN=CO1
| 128.131
| 32.47
| 0.0967
| 3
| 0
|
129,748
| 3.51256
| 1.14871
| 0.88162
| 2.2848
| 60.97
| -0.2342
| -0.0516
| 0.1825
| 1,191.3116
| 0.075865
| -505.920267
| -505.912121
| -505.911177
| -505.954287
| 27.853
|
NC1=C(OC=O)ON=N1
|
Nc1nnoc1OC=O
| false
|
CCCC1CCCC1C
|
c1conn1
| 129.075
| 25.4024
| -0.813
| 6
| 1
|
27,325
| 3.3352
| 1.36678
| 0.97125
| 4.5898
| 73.94
| -0.203
| -0.0137
| 0.1893
| 1,136.7785
| 0.114313
| -453.997549
| -453.989633
| -453.988688
| -454.029532
| 31.05
|
NC1=CC(=O)C(N)=CO1
|
Nc1cc(=O)c(N)co1
| false
|
CC1CCC(C)C(C)C1
|
O=c1ccocc1
| 126.115
| 33.8028
| -0.1958
| 4
| 2
|
51,649
| 3.94812
| 0.97244
| 0.92742
| 4.3693
| 76.12
| -0.216
| -0.017
| 0.199
| 1,304.4691
| 0.160018
| -419.177351
| -419.169039
| -419.168094
| -419.211371
| 30.841
|
O=CCN1CC2NC2C1
|
O=CCN1CC2NC2C1
| true
|
CCCC1CC2CC2C1
|
C1NCC2NC12
| 126.159
| 33.2157
| -1.1587
| 3
| 1
|
95,361
| 2.99647
| 1.52728
| 1.10998
| 1.9023
| 77.21
| -0.2387
| 0.0049
| 0.2435
| 1,109.003
| 0.160441
| -423.025185
| -423.017276
| -423.016332
| -423.057792
| 30.248
|
CC1OCC2OCC=C12
|
CC1OCC2OCC=C12
| true
|
CC1CCC2CCCC12
|
C1=C2COCC2OC1
| 126.155
| 33.237
| 0.7303
| 2
| 0
|
132,895
| 3.07757
| 1.36439
| 0.9453
| 3.4281
| 57.98
| -0.2427
| -0.0734
| 0.1693
| 1,063.6106
| 0.064134
| -541.788499
| -541.781686
| -541.780742
| -541.820062
| 25.418
|
FC1=COC(=O)C(F)=C1
|
O=c1occ(F)cc1F
| false
|
CC1CCC(C)C(C)C1
|
O=c1cccco1
| 132.065
| 24.894
| 0.918
| 2
| 0
|
26,011
| 4.45958
| 0.91881
| 0.88083
| 5.5711
| 75.09
| -0.2119
| 0.0331
| 0.2449
| 1,325.1376
| 0.137486
| -418.081052
| -418.07234
| -418.071396
| -418.116335
| 31.951
|
NC(=O)CC1=CNC=C1
|
NC(=O)Cc1cc[nH]c1
| false
|
CC(C)CC1CCCC1
|
c1cc[nH]c1
| 124.143
| 33.6911
| 0.0425
| 1
| 2
|
110,725
| 2.32502
| 1.42146
| 1.13173
| 1.1936
| 83.29
| -0.2207
| 0.0185
| 0.2392
| 1,198.8009
| 0.182379
| -387.088544
| -387.079685
| -387.078741
| -387.121887
| 34.693
|
CCC1C2C=CCC12O
|
CCC1C2C=CCC21O
| false
|
CCC1C2CCCC12C
|
C1=CC2CC2C1
| 124.183
| 35.9778
| 1.3334
| 1
| 1
|
33,289
| 6.19885
| 0.70886
| 0.70886
| 5.5378
| 92.04
| -0.2792
| -0.0418
| 0.2373
| 1,577.1485
| 0.125884
| -363.554726
| -363.547151
| -363.546207
| -363.587455
| 28.721
|
N#CC#CC12CC(C1)C2
|
N#CC#CC12CC(C1)C2
| true
|
CCCCC12CC(C1)C2
|
C1C2CC1C2
| 117.151
| 33.163
| 1.31348
| 1
| 0
|
56,661
| 2.02992
| 1.58216
| 1.13674
| 3.227
| 68.46
| -0.2647
| 0.021
| 0.2857
| 1,114.93
| 0.134818
| -455.120992
| -455.111534
| -455.11059
| -455.155132
| 35.042
|
NC(C#N)C1(O)CC1O
|
N#CC(N)C1(O)CC1O
| false
|
CCC(C)C1(C)CC1C
|
C1CC1
| 128.131
| 29.162
| -1.66702
| 4
| 3
|
78,082
| 3.22162
| 1.36652
| 1.14308
| 4.9257
| 69.66
| -0.2586
| -0.001
| 0.2575
| 1,078.7982
| 0.122543
| -437.846528
| -437.837975
| -437.837031
| -437.879468
| 31.625
|
CC12OC(C#N)C1C2O
|
CC12OC(C#N)C1C2O
| true
|
CCC1CC2(C)C(C)C12
|
C1OC2CC12
| 125.127
| 28.3878
| -0.34182
| 3
| 1
|
80,880
| 2.28373
| 1.99328
| 1.56292
| 3.5044
| 66.64
| -0.2429
| 0.0526
| 0.2955
| 924.3148
| 0.134865
| -458.897796
| -458.890113
| -458.889169
| -458.929521
| 30.263
|
CC12OC(C3OC13)C2O
|
CC12OC(C3OC31)C2O
| false
|
CC1C2CC1(C)C1CC21
|
C1C2OC1C1OC21
| 128.127
| 27.9458
| -0.7142
| 3
| 1
|
46,239
| 2.80754
| 1.36558
| 1.0767
| 4.9101
| 73.83
| -0.2423
| 0.0104
| 0.2526
| 1,112.5925
| 0.111504
| -416.752747
| -416.744274
| -416.74333
| -416.786313
| 30.865
|
O=C1NCC11NC1C#C
|
C#CC1NC12CNC2=O
| false
|
CCC1CC12CCC2C
|
O=C1NCC12CN2
| 122.127
| 31.4974
| -1.54
| 2
| 2
|
330
| 5.6601
| 2.84529
| 2.01169
| 2.5088
| 48.67
| -0.2798
| -0.003
| 0.2768
| 583.2106
| 0.072434
| -264.171923
| -264.165508
| -264.164564
| -264.201717
| 22.216
|
NC(C#C)C#N
|
C#CC(N)C#N
| false
|
CCC(C)CC
| 80.09
| 22.4214
| -0.52952
| 2
| 1
|
|
41,287
| 2.95807
| 2.10822
| 1.83902
| 2.1306
| 70.58
| -0.2386
| 0.059
| 0.2976
| 821.979
| 0.138053
| -421.729009
| -421.723057
| -421.722113
| -421.758873
| 25.896
|
C1OC23CC4CC12OC34
|
C1OC23CC4CC12OC43
| false
|
C1CC23CC4CC12CC43
|
C1OC23CC4CC12OC43
| 124.139
| 29.011
| 0.3166
| 2
| 0
|
88,837
| 2.95773
| 1.09281
| 0.88243
| 3.0855
| 78.73
| -0.2363
| 0.0751
| 0.3114
| 1,356.6015
| 0.181596
| -424.186915
| -424.17744
| -424.176496
| -424.222356
| 34.918
|
CC1OCC1C1CC1O
|
CC1OCC1C1CC1O
| true
|
CC1CCC1C1CC1C
|
C1CC1C1COC1
| 128.171
| 33.0178
| 0.4021
| 2
| 1
|
19,203
| 2.65392
| 2.61093
| 2.56995
| 1.5082
| 70.4
| -0.2335
| 0.0153
| 0.2488
| 731.5965
| 0.157889
| -347.816037
| -347.809937
| -347.808993
| -347.845849
| 25.404
|
C1CC2OCC1C=C2
|
C1=CC2CCC1CO2
| false
|
C1CC2CCC1CC2
|
C1=CC2CCC1CO2
| 110.156
| 31.604
| 1.3514
| 1
| 0
|
84,000
| 2.20602
| 1.72643
| 1.45778
| 2.5694
| 70.52
| -0.2314
| 0.082
| 0.3133
| 1,015.0202
| 0.159411
| -460.140071
| -460.131626
| -460.130682
| -460.172668
| 32.448
|
CC12COCOC1C2O
|
CC12COCOC1C2O
| true
|
CC1C2CCCCC12C
|
C1OCC2CC2O1
| 130.143
| 29.8058
| -0.2599
| 3
| 1
|
3,582
| 4.78673
| 3.0539
| 2.53804
| 3.5373
| 55.88
| -0.2162
| 0.063
| 0.2792
| 575.8008
| 0.114735
| -324.477059
| -324.471696
| -324.470752
| -324.5058
| 22.169
|
OC1C2C3NC3C12
|
OC1C2C3NC3C12
| true
|
CC1C2C3CC3C12
|
C1C2C1C1NC21
| 97.117
| 23.6985
| -1.0527
| 2
| 2
|
95,473
| 2.48706
| 1.6918
| 1.25507
| 1.6891
| 83.77
| -0.2333
| 0.0181
| 0.2514
| 1,082.7927
| 0.184393
| -387.082005
| -387.073924
| -387.07298
| -387.114182
| 32.101
|
CC1CCC=C2COC12
|
CC1CCC=C2COC21
| false
|
CC1CCCC2CCC12
|
C1=C2COC2CCC1
| 124.183
| 36.221
| 1.7415
| 1
| 0
|
116,089
| 2.74163
| 1.19949
| 0.88613
| 3.2383
| 81.73
| -0.2258
| 0.024
| 0.2498
| 1,350.2772
| 0.183957
| -420.41256
| -420.40359
| -420.402646
| -420.446566
| 33.603
|
CCN1CCOC(=N)C1
|
CCN1CCOC(=N)C1
| true
|
CCC1CCCC(C)C1
|
N=C1CNCCO1
| 128.175
| 35.7927
| 0.31577
| 3
| 1
|
25,816
| 3.96939
| 1.13114
| 0.88418
| 6.7329
| 83.83
| -0.19
| -0.043
| 0.1471
| 1,230.4606
| 0.114064
| -454.004009
| -453.996006
| -453.995062
| -454.036459
| 30.802
|
NC(=[NH2+])C1=CC=C([O-])O1
|
NC(=[NH2+])c1ccc([O-])o1
| false
|
CC1CCC(C(C)C)C1
|
c1ccoc1
| 126.115
| 28.3758
| -2.1824
| 2
| 2
|
72,371
| 2.71823
| 1.64975
| 1.37994
| 2.7085
| 74.63
| -0.2323
| 0.0094
| 0.2417
| 983.9248
| 0.136665
| -418.006166
| -417.998106
| -417.997162
| -418.038789
| 30.981
|
OC12CC=CC1NC2=N
|
N=C1NC2C=CCC12O
| false
|
CC1CC2CCCC12C
|
N=C1NC2C=CCC12
| 124.143
| 33.3572
| -0.37353
| 2
| 3
|
73,654
| 2.45506
| 1.70712
| 1.43882
| 1.9314
| 68.87
| -0.2541
| 0.0178
| 0.272
| 975.2276
| 0.137763
| -455.138153
| -455.130336
| -455.129392
| -455.17043
| 29.812
|
NC12COCC1OC2=N
|
N=C1OC2COCC12N
| false
|
CC1CC2CCCC12C
|
N=C1OC2COCC12
| 128.131
| 30.3371
| -0.90983
| 4
| 2
|
129,025
| 3.7376
| 1.21562
| 0.91729
| 3.2113
| 74.39
| -0.2687
| -0.1131
| 0.1555
| 1,131.3597
| 0.063652
| -447.680963
| -447.672943
| -447.671999
| -447.715017
| 27.339
|
N=C1C=C(ON=N1)C#N
|
N#Cc1cc(=N)nno1
| false
|
CCC1CCCC(C)C1
|
N=c1cconn1
| 122.087
| 24.8677
| -0.57925
| 5
| 1
|
53,502
| 4.02237
| 0.63249
| 0.60705
| 1.5416
| 91.32
| -0.2377
| 0.0606
| 0.2983
| 1,959.8508
| 0.202125
| -388.2773
| -388.265433
| -388.264488
| -388.315917
| 41.626
|
CC#CCC(C)C(C)O
|
CC#CCC(C)C(C)O
| true
|
CCCCC(C)C(C)C
| 126.199
| 38.9118
| 1.4167
| 1
| 1
|
|
73,989
| 2.8936
| 1.64491
| 1.23503
| 0.8971
| 90.69
| -0.1957
| -0.0226
| 0.1731
| 1,092.8482
| 0.18174
| -349.868143
| -349.859849
| -349.858905
| -349.90029
| 33.415
|
CC1=C2CC3C2C3(C)C1
|
CC1=C2CC3C2C3(C)C1
| true
|
CC1CC2(C)C3CC1C32
|
C1=C2CC3C(C1)C23
| 120.195
| 37.021
| 2.3626
| 0
| 0
|
88,163
| 2.30617
| 1.43104
| 1.0847
| 1.8246
| 81.78
| -0.2327
| 0.0716
| 0.3043
| 1,223.9633
| 0.195324
| -404.342399
| -404.333312
| -404.332368
| -404.376218
| 35.294
|
CC1NC11CCCC1O
|
CC1NC12CCCC2O
| false
|
CC1CCCC12CC2C
|
C1CCC2(C1)CN2
| 127.187
| 35.1865
| 0.2617
| 2
| 2
|
26,467
| 3.41653
| 1.31141
| 1.20153
| 4.1001
| 82.23
| -0.2138
| 0.0415
| 0.2553
| 1,117.442
| 0.160796
| -382.081527
| -382.073339
| -382.072395
| -382.114138
| 31.379
|
CC1(C)CN2C=NC=C12
|
CC1(C)Cn2cncc21
| false
|
CC1(C)CC2CCCC21
|
c1ncn2c1CC2
| 122.171
| 35.253
| 1.1743
| 2
| 0
|
71,426
| 4.80486
| 1.16576
| 1.0642
| 2.2951
| 74.94
| -0.2272
| 0.0322
| 0.2594
| 1,114.6084
| 0.123246
| -400.620471
| -400.612861
| -400.611917
| -400.652232
| 30.306
|
OC12CN3C1C2C3C#C
|
C#CC1C2C3N1CC23O
| false
|
CCC1C2CC3(C)C1C23
|
C1C2C3CN1C23
| 121.139
| 31.5548
| -0.9531
| 2
| 1
|
125,832
| 3.15263
| 1.40057
| 1.04268
| 3.4486
| 67.06
| -0.2866
| -0.0438
| 0.2428
| 1,096.8892
| 0.112033
| -453.886515
| -453.878696
| -453.877752
| -453.919492
| 28.136
|
CC1=NON=C1C1CO1
|
Cc1nonc1C1CO1
| false
|
CC1CCCC1C1CC1
|
c1nonc1C1CO1
| 126.115
| 27.728
| 0.44932
| 4
| 0
|
11,831
| 3.15258
| 1.91944
| 1.55605
| 1.9839
| 67.57
| -0.2548
| 0.066
| 0.3209
| 892.2163
| 0.15296
| -384.908067
| -384.900149
| -384.899205
| -384.940074
| 30.311
|
CC1CC2(CO2)C1O
|
CC1CC2(CO2)C1O
| true
|
CC1CC2(CC2)C1C
|
C1CC2(C1)CO2
| 114.144
| 28.4708
| 0.1561
| 2
| 1
|
8,604
| 2.07731
| 2.07722
| 1.47452
| 0.4854
| 74.58
| -0.2652
| 0.0245
| 0.2896
| 936.0356
| 0.102155
| -308.1507
| -308.141739
| -308.140794
| -308.183503
| 33.169
|
CC(C#C)(C#C)C#C
|
C#CC(C)(C#C)C#C
| false
|
CCC(C)(CC)CC
| 102.136
| 34.606
| 0.8923
| 0
| 0
|
|
31,776
| 3.33493
| 1.20492
| 0.89506
| 3.8024
| 71.1
| -0.1922
| 0.0529
| 0.2451
| 1,244.7596
| 0.13583
| -455.174842
| -455.165369
| -455.164425
| -455.210515
| 32.863
|
CN1C(CO)=CN=C1O
|
Cn1c(CO)cnc1O
| false
|
CCC1CCC(C)C1C
|
c1c[nH]cn1
| 128.131
| 30.7956
| -0.382
| 4
| 2
|
103,160
| 1.94371
| 1.55772
| 1.27643
| 2.041
| 79.16
| -0.2228
| -0.0242
| 0.1986
| 1,162.0384
| 0.179161
| -424.229853
| -424.219616
| -424.218672
| -424.26482
| 37.395
|
COC1(C)C(C)CC1=O
|
COC1(C)C(=O)CC1C
| false
|
CCC1(C)C(C)CC1C
|
O=C1CCC1
| 128.171
| 34.202
| 1.0004
| 2
| 0
|
119,187
| 1.90837
| 1.22511
| 0.84426
| 0.7123
| 78.89
| -0.2582
| 0.0253
| 0.2835
| 1,409.3915
| 0.155232
| -422.96822
| -422.957809
| -422.956865
| -423.004004
| 37.243
|
CC1OC1(CCO)C#C
|
C#CC1(CCO)OC1C
| false
|
CCCC1(CC)CC1C
|
C1CO1
| 126.155
| 33.8138
| 0.1595
| 2
| 1
|
19,569
| 3.91846
| 2.06592
| 1.88803
| 1.7865
| 67.91
| -0.2351
| 0.0823
| 0.3174
| 777.6079
| 0.144667
| -363.803433
| -363.79721
| -363.796266
| -363.833474
| 25.42
|
C1NC11C2CC1OC2
|
C1OC2CC1C21CN1
| false
|
C1CC2CC1C21CC1
|
C1OC2CC1C21CN1
| 111.144
| 28.5807
| -0.2529
| 2
| 1
|
98,969
| 5.15089
| 0.70942
| 0.63083
| 4.0965
| 75.24
| -0.2599
| -0.0229
| 0.2369
| 1,754.5664
| 0.157973
| -456.386412
| -456.376205
| -456.375261
| -456.422637
| 35.789
|
CCC(=N)NC(=O)CO
|
CCC(=N)NC(=O)CO
| true
|
CCC(C)CC(C)CC
| 130.147
| 33.2462
| -0.51783
| 3
| 3
|
|
31,977
| 4.86025
| 0.94271
| 0.83032
| 0.9416
| 72.83
| -0.214
| 0.0251
| 0.2391
| 1,398.7562
| 0.136162
| -455.161431
| -455.152455
| -455.151511
| -455.195844
| 31.494
|
CNC1=CN=C(OC)O1
|
CNc1cnc(OC)o1
| false
|
CCC1CCC(CC)C1
|
c1cocn1
| 128.131
| 32.6017
| 0.7249
| 4
| 1
|
44,850
| 3.15955
| 1.62372
| 1.46052
| 2.9102
| 77.59
| -0.2278
| -0.0054
| 0.2224
| 963.1354
| 0.162938
| -385.913273
| -385.906692
| -385.905748
| -385.943985
| 28.117
|
O=C1CC2CC1C1CC21
|
O=C1CC2CC1C1CC21
| true
|
CC1CC2CC1C1CC21
|
O=C1CC2CC1C1CC21
| 122.167
| 32.818
| 1.2314
| 1
| 0
|
27,291
| 3.31338
| 1.57867
| 1.09446
| 3.8497
| 71.61
| -0.1787
| 0.0349
| 0.2136
| 1,050.1511
| 0.128415
| -434.091024
| -434.083853
| -434.082909
| -434.122577
| 27.807
|
OC1=C2NCCN2C=N1
|
Oc1ncn2c1NCC2
| false
|
CC1CCC2CCCC12
|
c1ncn2c1NCC2
| 125.131
| 32.3815
| 0.0142
| 4
| 2
|
121,168
| 3.27301
| 0.89984
| 0.77359
| 1.1311
| 75.81
| -0.2451
| 0.0633
| 0.3084
| 1,496.4371
| 0.17023
| -440.225415
| -440.216035
| -440.215091
| -440.260412
| 33.961
|
OCCC1OCC11CN1
|
OCCC1OCC12CN2
| false
|
CCCC1CCC12CC2
|
C1NC12COC2
| 129.159
| 32.1765
| -0.8904
| 3
| 2
|
83,596
| 2.35489
| 1.71576
| 1.28932
| 2.56
| 68.61
| -0.2337
| -0.0408
| 0.1928
| 1,024.6677
| 0.133765
| -458.937924
| -458.929119
| -458.928175
| -458.971482
| 31.982
|
CC12OCC1C(O)C2=O
|
CC12OCC1C(O)C2=O
| true
|
CC1C(C)C2(C)CCC12
|
O=C1CC2COC12
| 128.127
| 28.8608
| -0.6649
| 3
| 1
|
80,937
| 2.47567
| 1.33881
| 1.24117
| 0.8437
| 82.64
| -0.2525
| 0.0448
| 0.2973
| 1,132.5399
| 0.157639
| -385.810275
| -385.80139
| -385.800445
| -385.843247
| 34.66
|
CC12CC(C1O)C2C#C
|
C#CC1C2CC1(C)C2O
| false
|
CCC1C2CC1(C)C2C
|
C1C2CC1C2
| 122.167
| 34.5438
| 0.6365
| 1
| 1
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.