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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
35,216
| 3.82989
| 1.15795
| 1.00218
| 3.9837
| 74.47
| -0.2602
| -0.0034
| 0.2568
| 1,166.3986
| 0.124288
| -400.751725
| -400.74393
| -400.742986
| -400.784811
| 29.073
|
N#CC1OC11CC=CC1
|
N#CC1OC12CC=CC2
| false
|
CCC1CC12CCCC2
|
C1=CCC2(C1)CO2
| 121.139
| 31.591
| 0.99758
| 2
| 0
|
6,555
| 3.05627
| 1.5854
| 1.42621
| 1.1225
| 74.98
| -0.2198
| 0.0675
| 0.2873
| 1,017.1286
| 0.186
| -366.227436
| -366.217789
| -366.216844
| -366.26118
| 36.196
|
CN1CC1C(C)(C)O
|
CN1CC1C(C)(C)O
| true
|
CC1CC1C(C)(C)C
|
C1CN1
| 115.176
| 32.7158
| 0.0713
| 2
| 1
|
124,914
| 2.00438
| 1.88857
| 0.9793
| 1.9077
| 81.76
| -0.1996
| 0.0088
| 0.2085
| 1,158.4619
| 0.124341
| -396.93379
| -396.924637
| -396.923693
| -396.967864
| 33.661
|
CC1=C(C#C)C(N)=NN1
|
C#Cc1c(N)n[nH]c1C
| false
|
CCC1C(C)CCC1C
|
c1cn[nH]c1
| 121.143
| 35.6721
| 0.28162
| 2
| 2
|
114,854
| 4.29812
| 1.03477
| 0.89898
| 3.4554
| 80.87
| -0.2472
| 0.0193
| 0.2664
| 1,341.696
| 0.172093
| -403.134079
| -403.125845
| -403.124901
| -403.167042
| 31.632
|
CCC1CC2COC2=N1
|
CCC1CC2COC2=N1
| true
|
CCC1CC2CCC2C1
|
C1CC2COC2=N1
| 125.171
| 35.573
| 1.2136
| 2
| 0
|
125,154
| 3.0922
| 1.32357
| 0.99893
| 2.9147
| 73.95
| -0.2473
| -0.0413
| 0.2061
| 1,166.3718
| 0.124294
| -434.025313
| -434.017121
| -434.016177
| -434.059037
| 29.298
|
CC1=C(ON=N1)C1CN1
|
Cc1nnoc1C1CN1
| false
|
CC1CCCC1C1CC1
|
c1nnoc1C1CN1
| 125.131
| 29.7787
| 0.02232
| 4
| 1
|
116,410
| 2.846
| 1.31058
| 0.96574
| 2.8374
| 72.44
| -0.2292
| -0.0268
| 0.2024
| 1,229.0673
| 0.158819
| -460.167021
| -460.158192
| -460.157248
| -460.200795
| 32.348
|
COC1CCOCC1=O
|
COC1CCOCC1=O
| true
|
CCC1CCCCC1C
|
O=C1CCCOC1
| 130.143
| 31.24
| -0.0092
| 3
| 0
|
59,401
| 2.83571
| 1.02021
| 0.96736
| 5.1751
| 76.63
| -0.2537
| 0.0336
| 0.2873
| 1,321.7313
| 0.158024
| -419.198959
| -419.189038
| -419.188093
| -419.233546
| 36.839
|
CC(O)C1CC1(N)C#N
|
CC(O)C1CC1(N)C#N
| true
|
CCC1(C)CC1C(C)C
|
C1CC1
| 126.159
| 32.3192
| -0.39182
| 3
| 2
|
83,722
| 2.68789
| 1.65751
| 1.23037
| 3.5632
| 71.32
| -0.2477
| 0.0217
| 0.2695
| 1,031.2851
| 0.150158
| -439.119692
| -439.112068
| -439.111124
| -439.151892
| 29.945
|
OC1C2CCC2NC1=O
|
O=C1NC2CCC2C1O
| false
|
CC1CC2CCC2C1C
|
O=C1CC2CCC2N1
| 127.143
| 30.6615
| -0.7443
| 2
| 2
|
122,613
| 3.76729
| 0.72658
| 0.63831
| 4.6667
| 71.97
| -0.2687
| 0.0092
| 0.2779
| 1,710.3306
| 0.158532
| -460.182959
| -460.173422
| -460.172478
| -460.218632
| 33.318
|
OCCCC1COC1=O
|
O=C1OCC1CCCO
| false
|
CCCCC1CCC1C
|
O=C1CCO1
| 130.143
| 30.7688
| -0.0681
| 3
| 1
|
37,430
| 3.00738
| 1.8333
| 1.50415
| 1.3376
| 70.45
| -0.2457
| 0.0244
| 0.2701
| 903.9117
| 0.139379
| -417.963605
| -417.95693
| -417.955986
| -417.994767
| 26.541
|
C1C2C3OC=NCC3N12
|
C1=NCC2C(O1)C1CN21
| false
|
C1CCC2C(C1)C1CC21
|
C1=NCC2C(O1)C1CN21
| 124.143
| 32.514
| -0.5201
| 3
| 0
|
10,459
| 2.95103
| 1.57604
| 1.17642
| 2.5512
| 67.92
| -0.2468
| -0.0299
| 0.2169
| 1,010.7874
| 0.11626
| -362.602408
| -362.594093
| -362.593149
| -362.636
| 29.627
|
O=CCC1(CN1)C#C
|
C#CC1(CC=O)CN1
| false
|
CCCC1(CC)CC1
|
C1CN1
| 109.128
| 30.2477
| -0.4494
| 2
| 1
|
66,925
| 2.2488
| 1.92671
| 1.5135
| 1.8393
| 74.13
| -0.2273
| 0.0676
| 0.2948
| 972.1083
| 0.158107
| -422.969856
| -422.961556
| -422.960612
| -423.001832
| 33.601
|
CC1(O)C2CC3C2C13O
|
CC1(O)C2CC3C2C31O
| false
|
CC1(C)C2CC3C2C31C
|
C1C2CC3C1C23
| 126.155
| 30.6606
| -0.252
| 2
| 2
|
73,215
| 2.09119
| 1.84743
| 1.36359
| 2.7494
| 81.24
| -0.2313
| -0.0144
| 0.2169
| 1,063.9668
| 0.183286
| -387.123147
| -387.11468
| -387.113736
| -387.156196
| 33.034
|
CC12CCC1CCC2=O
|
CC12CCC1CCC2=O
| true
|
CC1CCC2CCC12C
|
O=C1CCC2CCC12
| 124.183
| 35.072
| 1.7656
| 1
| 0
|
116,754
| 4.91534
| 0.65843
| 0.58702
| 3.7384
| 78.09
| -0.2349
| 0.0256
| 0.2606
| 1,875.5762
| 0.156429
| -456.330351
| -456.319537
| -456.318592
| -456.368553
| 35.81
|
COC=NCC(=N)OC
|
COC=NCC(=N)OC
| true
|
CCCCCC(C)CC
| 130.147
| 35.1037
| 0.28477
| 4
| 1
|
|
61,107
| 2.42666
| 1.25502
| 1.02451
| 1.6415
| 78.81
| -0.2618
| 0.0037
| 0.2655
| 1,195.7356
| 0.10645
| -383.36644
| -383.356342
| -383.355398
| -383.401139
| 36.924
|
OC(CC#C)(C#C)C#C
|
C#CCC(O)(C#C)C#C
| false
|
CCCC(C)(CC)CC
| 118.135
| 36.0658
| 0.0072
| 1
| 1
|
|
30,661
| 3.08555
| 1.236
| 0.99988
| 3.2317
| 79.01
| -0.1893
| 0.0236
| 0.213
| 1,233.8778
| 0.159654
| -419.229385
| -419.220323
| -419.219379
| -419.263912
| 32.728
|
CCN(C)C1=CN=CO1
|
CCN(C)c1cnco1
| false
|
CCC(C)C1CCCC1
|
c1cocn1
| 126.159
| 35.447
| 1.1307
| 3
| 0
|
85,501
| 2.29634
| 1.56698
| 1.15654
| 5.6147
| 68.33
| -0.2672
| -0.0469
| 0.2203
| 1,093.5368
| 0.135004
| -459.018509
| -459.010048
| -459.009104
| -459.052034
| 30.793
|
CC1CC(=O)OC1C=O
|
CC1CC(=O)OC1C=O
| true
|
CCC1CC(C)CC1C
|
O=C1CCCO1
| 128.127
| 29.725
| 0.1369
| 3
| 0
|
89,889
| 3.61071
| 1.19988
| 1.11072
| 1.5
| 82.05
| -0.2289
| 0.0735
| 0.3024
| 1,198.059
| 0.182104
| -387.04252
| -387.034264
| -387.033319
| -387.075266
| 32.915
|
CC1CC2(C1)OC1CC21
|
CC1CC2(C1)OC1CC12
| false
|
CC1CC2(C1)CC1CC12
|
C1CC2(C1)OC1CC12
| 124.183
| 34.109
| 1.5738
| 1
| 0
|
70,907
| 2.77575
| 1.68307
| 1.30238
| 1.2515
| 74.45
| -0.2371
| 0.0783
| 0.3154
| 1,021.0991
| 0.159165
| -423.001737
| -422.993875
| -422.992931
| -423.033403
| 31.952
|
CC12CC3(O)C(CO1)C23
|
CC12CC3(O)C(CO1)C23
| true
|
CC12CCC3C1C3(C)C2
|
C1OC2CC3C1C23
| 126.155
| 30.9038
| 0.1561
| 2
| 1
|
125,912
| 4.55837
| 1.25536
| 1.02643
| 3.5583
| 74.48
| -0.1987
| 0.0219
| 0.2205
| 1,140.2498
| 0.138909
| -418.018972
| -418.011525
| -418.01058
| -418.051115
| 28.674
|
CC1CC2=C(O1)C=NN2
|
CC1Cc2[nH]ncc2O1
| false
|
CC1CC2CCCC2C1
|
c1n[nH]c2c1OCC2
| 124.143
| 32.3817
| 0.7331
| 2
| 1
|
85,829
| 2.42159
| 1.25324
| 1.09613
| 1.5087
| 82.88
| -0.2135
| 0.0324
| 0.2458
| 1,237.7599
| 0.167217
| -403.087949
| -403.077772
| -403.076828
| -403.12248
| 37.831
|
CC1N(C)CC1(O)C#C
|
C#CC1(O)CN(C)C1C
| false
|
CCC1(C)CC(C)C1C
|
C1CNC1
| 125.171
| 35.8748
| -0.3154
| 2
| 1
|
132,642
| 3.15466
| 1.38514
| 0.96314
| 1.5004
| 69.6
| -0.2033
| -0.0116
| 0.1917
| 1,107.9444
| 0.102218
| -478.045543
| -478.03817
| -478.037226
| -478.0771
| 29.142
|
NC1=NC(O)=CC=C1F
|
Nc1nc(O)ccc1F
| false
|
CC1CCC(C)C(C)C1
|
c1ccncc1
| 128.106
| 30.2722
| 0.5085
| 3
| 2
|
88,247
| 3.36957
| 0.73475
| 0.67796
| 0.9037
| 87.5
| -0.2242
| 0.031
| 0.2552
| 1,695.9927
| 0.144877
| -364.712347
| -364.702429
| -364.701485
| -364.749174
| 35.227
|
CN1CC1C#CCC#C
|
C#CCC#CC1CN1C
| false
|
CCCCCC1CC1C
|
C1CN1
| 119.167
| 37.644
| 0.3271
| 1
| 0
|
85,073
| 2.51053
| 1.40753
| 1.04306
| 3.5682
| 82.41
| -0.2377
| 0.0114
| 0.2491
| 1,218.6834
| 0.171858
| -403.206362
| -403.197374
| -403.19643
| -403.240518
| 33.941
|
CC1NC(=O)C(C)C=C1
|
CC1C=CC(C)C(=O)N1
| false
|
CC1CCC(C)C(C)C1
|
O=C1CC=CCN1
| 125.171
| 35.9087
| 0.697
| 1
| 1
|
10,743
| 2.55869
| 1.93917
| 1.57529
| 3.3436
| 64.49
| -0.2758
| 0.0256
| 0.3014
| 893.0991
| 0.129444
| -379.903489
| -379.894993
| -379.894048
| -379.936208
| 30.849
|
CC(N)(C#N)C1CO1
|
CC(N)(C#N)C1CO1
| true
|
CCC(C)(C)C1CC1
|
C1CO1
| 112.132
| 27.9454
| -0.37382
| 3
| 1
|
38,976
| 2.87283
| 1.69001
| 1.23973
| 1.3359
| 82.59
| -0.2378
| 0.0949
| 0.3327
| 1,063.428
| 0.185388
| -387.073656
| -387.066321
| -387.065377
| -387.105082
| 30.492
|
C1C2CC3OCCCC123
|
C1COC2CC3CC32C1
| false
|
C1CCC23CC2CC3C1
|
C1COC2CC3CC32C1
| 124.183
| 34.131
| 1.5754
| 1
| 0
|
26,512
| 3.57088
| 1.18936
| 1.166
| 4.0113
| 80.18
| -0.2197
| 0.0321
| 0.2518
| 1,153.4701
| 0.160842
| -382.095883
| -382.087757
| -382.086812
| -382.128848
| 31.275
|
CC1(CC1)N1C=CN=C1
|
CC1(n2ccnc2)CC1
| false
|
CC1(C2CCCC2)CC1
|
c1cn(C2CC2)cn1
| 122.171
| 35.109
| 1.3921
| 2
| 0
|
128,264
| 4.05144
| 1.21411
| 0.93971
| 6.5146
| 67.21
| -0.2688
| -0.1022
| 0.1666
| 1,159.1824
| 0.088665
| -486.048449
| -486.040413
| -486.039468
| -486.081989
| 27.851
|
CNC1=NC(=O)ON=N1
|
CNc1nnoc(=O)n1
| false
|
CCC1CCCC(C)C1
|
O=c1ncnno1
| 128.091
| 27.9097
| -1.1335
| 6
| 1
|
60,873
| 2.33334
| 1.25491
| 1.1024
| 3.652
| 79.66
| -0.2463
| 0.0185
| 0.2647
| 1,202.1772
| 0.145237
| -401.920468
| -401.910928
| -401.909984
| -401.954927
| 34.877
|
CN(C=O)C1(CC1)C#C
|
C#CC1(N(C)C=O)CC1
| false
|
CCC(C)C1(CC)CC1
|
C1CC1
| 123.155
| 34.625
| 0.2404
| 1
| 0
|
88,767
| 3.23013
| 1.24825
| 1.18558
| 3.1197
| 78.01
| -0.225
| 0.0703
| 0.2952
| 1,136.131
| 0.172089
| -403.072675
| -403.064696
| -403.063752
| -403.105304
| 31.862
|
OC1CC1C1CC2CN12
|
OC1CC1C1CC2CN21
| false
|
CC1CC1C1CC2CC21
|
C1CC1C1CC2CN21
| 125.171
| 33.0128
| -0.1763
| 2
| 1
|
89,113
| 3.32465
| 0.90025
| 0.76489
| 4.1963
| 76.93
| -0.2369
| 0.0145
| 0.2514
| 1,509.152
| 0.169107
| -440.274308
| -440.264455
| -440.263511
| -440.310669
| 34.58
|
CC1CN1CCOC=O
|
CC1CN1CCOC=O
| true
|
CCCCCC1CC1C
|
C1CN1
| 129.159
| 33.051
| -0.1365
| 3
| 0
|
121,734
| 6.66595
| 0.49916
| 0.47252
| 3.4391
| 84.75
| -0.2426
| -0.0082
| 0.2344
| 2,394.2519
| 0.201791
| -425.437884
| -425.426215
| -425.425271
| -425.47746
| 39.329
|
CCCCC(=O)COC
|
CCCCC(=O)COC
| true
|
CCCCC(C)CCC
| 130.187
| 36.408
| 1.3921
| 2
| 0
|
|
51,653
| 3.86817
| 1.03103
| 1.02658
| 5.1155
| 76.74
| -0.2382
| 0.044
| 0.2823
| 1,233.7163
| 0.162267
| -419.225854
| -419.217985
| -419.21704
| -419.258926
| 30.375
|
O=CNC1CC2NC2C1
|
O=CNC1CC2NC2C1
| true
|
CCCC1CC2CC2C1
|
C1CC2NC2C1
| 126.159
| 32.9334
| -0.7648
| 2
| 2
|
91,412
| 2.68092
| 1.71088
| 1.26489
| 3.6982
| 79.57
| -0.2334
| 0.0344
| 0.2678
| 1,052.7919
| 0.173841
| -403.184659
| -403.17677
| -403.175825
| -403.216937
| 30.721
|
CN1CC2CC(C2)C1=O
|
CN1CC2CC(C2)C1=O
| true
|
CC1CC2CC(C2)C1C
|
O=C1NCC2CC1C2
| 125.171
| 33.851
| 0.4846
| 1
| 0
|
109,780
| 2.57445
| 0.9895
| 0.83235
| 0.085
| 94.02
| -0.2387
| 0.0831
| 0.3218
| 1,551.8733
| 0.228255
| -352.335477
| -352.325006
| -352.324062
| -352.371581
| 39.014
|
CCC1C(C)C1C1CC1
|
CCC1C(C)C1C1CC1
| true
|
CCC1C(C)C1C1CC1
|
C1CC1C1CC1
| 124.227
| 39.159
| 2.6885
| 0
| 0
|
9,864
| 5.97806
| 0.93635
| 0.86012
| 1.7587
| 81.17
| -0.2457
| -0.0276
| 0.2181
| 1,297.6829
| 0.103983
| -345.328876
| -345.320551
| -345.319607
| -345.361723
| 30.117
|
CC1(CO1)C#CC#C
|
C#CC#CC1(C)CO1
| false
|
CCCCC1(C)CC1
|
C1CO1
| 106.124
| 30.966
| 0.4119
| 1
| 0
|
40,956
| 3.14658
| 1.29315
| 1.15276
| 1.1665
| 85.06
| -0.2369
| 0.0812
| 0.3181
| 1,193.8983
| 0.208282
| -388.300175
| -388.292042
| -388.291098
| -388.332502
| 33.217
|
C1CC2(C1)CCCCO2
|
C1CCC2(CCC2)OC1
| false
|
C1CCC2(CC1)CCC2
|
C1CCC2(CCC2)OC1
| 126.199
| 36.385
| 2.1096
| 1
| 0
|
102,088
| 2.11518
| 1.25278
| 0.95309
| 1.3828
| 82.71
| -0.2412
| -0.029
| 0.2122
| 1,351.375
| 0.191689
| -404.334227
| -404.323759
| -404.322815
| -404.37028
| 37.85
|
CCC(C=O)C1(C)CN1
|
CCC(C=O)C1(C)CN1
| true
|
CCC(CC)C1(C)CC1
|
C1CN1
| 127.187
| 36.2527
| 0.5734
| 2
| 1
|
108,089
| 2.61184
| 1.48047
| 1.22032
| 2.3481
| 75.32
| -0.2281
| 0.0668
| 0.2949
| 1,110.541
| 0.158248
| -422.958654
| -422.95022
| -422.949275
| -422.991696
| 32.591
|
CCC12OC3CC1C23O
|
CCC12OC3CC1C32O
| false
|
CCC12CC3CC1C32C
|
C1C2OC3C1C23
| 126.155
| 30.9518
| 0.2986
| 2
| 1
|
56,790
| 2.94879
| 1.20315
| 0.95927
| 1.3282
| 78.68
| -0.2463
| 0.0193
| 0.2656
| 1,265.3981
| 0.146875
| -401.934875
| -401.925681
| -401.924737
| -401.969802
| 32.877
|
CC(C#C)C1=NCCO1
|
C#CC(C)C1=NCCO1
| false
|
CCC(C)C1CCCC1
|
C1=NCCO1
| 123.155
| 36.251
| 0.6844
| 2
| 0
|
9,462
| 3.03408
| 1.81296
| 1.68522
| 2.92
| 51.59
| -0.2951
| -0.0452
| 0.2499
| 797.8837
| 0.0711
| -434.551438
| -434.544189
| -434.543245
| -434.583202
| 25.118
|
OC1(COC1=O)C#N
|
N#CC1(O)COC1=O
| false
|
CCC1(C)CCC1C
|
O=C1CCO1
| 113.072
| 21.5218
| -1.20212
| 4
| 1
|
13,878
| 3.99251
| 1.50049
| 1.16257
| 1.4206
| 71.72
| -0.2462
| 0.0231
| 0.2693
| 1,052.6736
| 0.165986
| -365.086013
| -365.077751
| -365.076807
| -365.118939
| 30.283
|
CC(C)C1COC=N1
|
CC(C)C1COC=N1
| true
|
CC(C)C1CCCC1
|
C1=NCCO1
| 113.16
| 33.07
| 1.0695
| 2
| 0
|
92,876
| 2.42893
| 1.59034
| 1.12748
| 1.8593
| 71.17
| -0.2436
| -0.0617
| 0.182
| 1,077.8223
| 0.136438
| -458.990562
| -458.982285
| -458.981341
| -459.023405
| 31.613
|
OC1CC=CC(=O)C1O
|
O=C1C=CCC(O)C1O
| false
|
CC1CCCC(C)C1C
|
O=C1C=CCCC1
| 128.127
| 30.7776
| -0.7628
| 3
| 2
|
32,232
| 2.57397
| 1.54639
| 0.97442
| 3.3819
| 80.75
| -0.1949
| 0.0031
| 0.198
| 1,175.3071
| 0.138021
| -418.062271
| -418.054054
| -418.05311
| -418.094888
| 31.287
|
CNC1=CN=CC=C1O
|
CNc1cnccc1O
| false
|
CCC1CCCCC1C
|
c1ccncc1
| 124.143
| 35.4485
| 0.8289
| 3
| 2
|
90,228
| 2.57311
| 1.74237
| 1.55947
| 1.3033
| 73.75
| -0.2391
| 0.0406
| 0.2797
| 973.033
| 0.158709
| -422.939774
| -422.931988
| -422.931044
| -422.971645
| 31.015
|
CC1OC23CCC12OC3
|
CC1OC23CCC12OC3
| true
|
CC1CC23CCC12CC3
|
C1CC23COC12CO3
| 126.155
| 31.195
| 0.7067
| 2
| 0
|
44,601
| 2.85685
| 1.83614
| 1.47144
| 1.3116
| 73.71
| -0.239
| -0.0194
| 0.2196
| 929.1987
| 0.150722
| -401.961418
| -401.954707
| -401.953763
| -401.99264
| 27.38
|
O=C1CC2C3C1CCN23
|
O=C1CC2C3C1CCN23
| true
|
CC1CC2C3CCC1C32
|
O=C1CC2C3C1CCN23
| 123.155
| 32.013
| 0.0319
| 2
| 0
|
73,639
| 2.37645
| 1.61344
| 1.42258
| 2.3518
| 78.42
| -0.2275
| -0.0226
| 0.205
| 1,045.2917
| 0.171314
| -403.161683
| -403.15335
| -403.152405
| -403.194487
| 32.313
|
CC12CCCN1CC2=O
|
CC12CCCN1CC2=O
| true
|
CC1CC2CCCC12C
|
O=C1CN2CCCC12
| 125.171
| 34.219
| 0.4236
| 2
| 0
|
109,061
| 3.80156
| 1.20756
| 1.10053
| 0.3254
| 87.76
| -0.2106
| 0.0244
| 0.235
| 1,209.3877
| 0.184356
| -349.934356
| -349.926546
| -349.925602
| -349.966789
| 31.514
|
CCC1=CC2CC3C2C13
|
CCC1=CC2CC3C1C23
| false
|
CCC1CC2CC3C1C23
|
C1=CC2C3CC1C23
| 120.195
| 36.951
| 2.2185
| 0
| 0
|
56,775
| 2.95205
| 1.18063
| 1.08927
| 1.1635
| 81.31
| -0.252
| 0.0316
| 0.2837
| 1,203.6977
| 0.157721
| -385.818667
| -385.809585
| -385.808641
| -385.852616
| 34.402
|
OC(C#C)C12CC1CC2
|
C#CC(O)C12CCC1C2
| false
|
CCC(C)C12CCC1C2
|
C1CC2CC12
| 122.167
| 34.6138
| 0.7806
| 1
| 1
|
991
| 3.92426
| 3.15025
| 1.75905
| 1.2377
| 59.91
| -0.1708
| 0.064
| 0.2348
| 684.8792
| 0.115587
| -320.776316
| -320.769025
| -320.768081
| -320.807481
| 26.767
|
NC1=CNC=C1N
|
Nc1c[nH]cc1N
| false
|
CC1CCCC1C
|
c1cc[nH]c1
| 97.121
| 29.6175
| 0.1791
| 2
| 3
|
110,589
| 3.2114
| 1.34758
| 1.12093
| 1.5861
| 76.25
| -0.2507
| 0.0828
| 0.3335
| 1,142.3595
| 0.158395
| -422.938291
| -422.930005
| -422.929061
| -422.971197
| 31.782
|
COC1C2C3CC2C13O
|
COC1C2C3CC2C31O
| false
|
CCC1C2C3CC2C13C
|
C1C2C3CC2C13
| 126.155
| 30.8338
| 0.012
| 2
| 1
|
20,318
| 6.43796
| 1.321
| 1.10347
| 3.3093
| 60.33
| -0.2727
| -0.0422
| 0.2305
| 977.6816
| 0.082643
| -377.462779
| -377.45582
| -377.454876
| -377.494697
| 24.838
|
C#CCC1=CON=N1
|
C#CCc1conn1
| false
|
CCCC1CCCC1
|
c1conn1
| 108.1
| 26.835
| 0.2453
| 3
| 0
|
102,736
| 1.95887
| 1.18467
| 0.81517
| 4.724
| 80.21
| -0.226
| 0.0343
| 0.2602
| 1,447.5051
| 0.171458
| -399.304669
| -399.294843
| -399.293898
| -399.340191
| 35.648
|
NCC(NC1CC1)C#N
|
N#CC(CN)NC1CC1
| false
|
CCC(CC)CC1CC1
|
C1CC1
| 125.175
| 34.6131
| -0.41072
| 3
| 2
|
83,629
| 3.23931
| 1.53498
| 1.17829
| 2.3192
| 69.15
| -0.2419
| -0.0624
| 0.1795
| 1,003.9346
| 0.11272
| -457.731164
| -457.723717
| -457.722773
| -457.763351
| 27.991
|
OC1C2OCC2=CC1=O
|
O=C1C=C2COC2C1O
| false
|
CC1CC2CCC2C1C
|
O=C1C=C2COC2C1
| 126.111
| 28.8368
| -0.7448
| 3
| 1
|
57,822
| 3.97847
| 0.71162
| 0.6345
| 3.9382
| 85.77
| -0.2854
| -0.1031
| 0.1824
| 1,709.4289
| 0.121647
| -400.754424
| -400.744524
| -400.74358
| -400.790397
| 33.93
|
CC(C)C(=O)C#CC#N
|
CC(C)C(=O)C#CC#N
| true
|
CCCCC(C)C(C)C
| 121.139
| 33.234
| 0.73848
| 2
| 0
|
|
129,314
| 3.82687
| 1.30412
| 0.9755
| 2.4391
| 66.16
| -0.3033
| -0.1578
| 0.1455
| 1,064.8265
| 0.052846
| -463.723622
| -463.716409
| -463.715465
| -463.756379
| 25.132
|
N=C1ON=NC(=N1)C#N
|
N#Cc1nnoc(=N)n1
| false
|
CCC1CCCC(C)C1
|
N=c1ncnno1
| 123.075
| 22.6627
| -1.18425
| 6
| 1
|
130,656
| 3.31116
| 1.84007
| 1.1934
| 4.2528
| 65.26
| -0.2454
| -0.0444
| 0.201
| 930.6619
| 0.093137
| -448.973682
| -448.967301
| -448.966357
| -449.004579
| 24.18
|
O=C1CNC2=NC=NN12
|
O=C1CNc2ncnn21
| false
|
CC1CCC2CCCC12
|
O=C1CNc2ncnn21
| 124.103
| 29.1382
| -0.6562
| 5
| 1
|
16,022
| 3.86691
| 1.83834
| 1.49257
| 1.7949
| 67.53
| -0.259
| 0.0849
| 0.3439
| 885.3751
| 0.155974
| -384.924997
| -384.918127
| -384.917183
| -384.955839
| 27.158
|
C1CC11COCOC1
|
C1OCC2(CC2)CO1
| false
|
C1CCC2(CC1)CC2
|
C1OCC2(CC2)CO1
| 114.144
| 28.438
| 0.7709
| 2
| 0
|
93,625
| 2.12207
| 1.59103
| 1.29534
| 5.6591
| 74.89
| -0.239
| 0.0344
| 0.2734
| 1,084.3187
| 0.15984
| -419.216872
| -419.207635
| -419.206691
| -419.250834
| 34.063
|
CC1C(O)CNC1C#N
|
CC1C(O)CNC1C#N
| true
|
CCC1CCC(C)C1C
|
C1CCNC1
| 126.159
| 32.5745
| -0.52122
| 3
| 2
|
54,634
| 3.90349
| 1.1327
| 0.94831
| 3.6725
| 80.6
| -0.2303
| -0.0465
| 0.1839
| 1,242.7487
| 0.147639
| -401.952941
| -401.944698
| -401.943754
| -401.986192
| 30.909
|
CC(=O)C1=CN2CC2C1
|
CC(=O)C1=CN2CC2C1
| true
|
CC(C)C1CC2CC2C1
|
C1=CN2CC2C1
| 123.155
| 33.875
| 0.5472
| 2
| 0
|
112,826
| 2.38985
| 1.19442
| 0.86774
| 2.8496
| 80.17
| -0.2162
| 0.0766
| 0.2928
| 1,401.8829
| 0.192698
| -441.439261
| -441.428965
| -441.428021
| -441.475058
| 36.913
|
COC1CN(C)C1CO
|
COC1CN(C)C1CO
| true
|
CCC1CC(C)C1CC
|
C1CNC1
| 131.175
| 34.3008
| -0.6923
| 3
| 1
|
51,963
| 2.74818
| 1.23944
| 1.03442
| 1.8428
| 70.22
| -0.2475
| -0.0012
| 0.2463
| 1,187.535
| 0.135726
| -455.164875
| -455.155787
| -455.154843
| -455.199945
| 31.663
|
O=CNCC(=O)N1CC1
|
O=CNCC(=O)N1CC1
| true
|
CCCCC(C)C1CC1
|
C1CN1
| 128.131
| 30.6467
| -1.4254
| 2
| 1
|
56,966
| 3.82274
| 0.89166
| 0.81684
| 4.4145
| 76.52
| -0.2399
| -0.0166
| 0.2233
| 1,395.1971
| 0.132969
| -421.777091
| -421.767641
| -421.766697
| -421.811882
| 34.279
|
OC(C#C)C1CC1C=O
|
C#CC(O)C1CC1C=O
| false
|
CCC(C)C1CC1CC
|
C1CC1
| 124.139
| 32.5008
| -0.1845
| 2
| 1
|
56,291
| 7.26958
| 0.52611
| 0.49676
| 4.3055
| 74.92
| -0.2571
| -0.0219
| 0.2352
| 2,110.0052
| 0.143877
| -439.106931
| -439.096346
| -439.095402
| -439.144989
| 34.838
|
CC(=O)COCCC#N
|
CC(=O)COCCC#N
| true
|
CCCCCCC(C)C
| 127.143
| 31.73
| 0.50568
| 3
| 0
|
|
59,520
| 3.54743
| 0.99062
| 0.87142
| 1.6216
| 86.22
| -0.2387
| 0.0739
| 0.3126
| 1,437.3859
| 0.204352
| -388.268879
| -388.259009
| -388.258065
| -388.30329
| 37.816
|
CC(O)C1CC2(C)CC12
|
CC(O)C1CC2(C)CC12
| true
|
CC(C)C1CC2(C)CC12
|
C1CC2CC12
| 126.199
| 36.0018
| 1.4133
| 1
| 1
|
115,998
| 2.0266
| 1.6635
| 0.99174
| 3.1062
| 73.74
| -0.2562
| -0.065
| 0.1912
| 1,185.7846
| 0.134468
| -458.969373
| -458.960549
| -458.959605
| -459.003564
| 30.915
|
COC1OCC=C1C=O
|
COC1OCC=C1C=O
| true
|
CCC1CCCC1CC
|
C1=CCOC1
| 128.127
| 30.896
| 0.1144
| 3
| 0
|
51,041
| 2.29983
| 1.33919
| 0.98528
| 3.3481
| 68.32
| -0.2722
| -0.0092
| 0.263
| 1,183.3077
| 0.109325
| -457.713234
| -457.704315
| -457.703371
| -457.748027
| 30.965
|
O=COC1(COC1)C#C
|
C#CC1(OC=O)COC1
| false
|
CCCC1(CC)CCC1
|
C1COC1
| 126.111
| 29.532
| -0.4384
| 3
| 0
|
53,595
| 5.77209
| 0.59167
| 0.55841
| 3.4437
| 83.82
| -0.2494
| -0.0301
| 0.2193
| 1,952.0319
| 0.145104
| -401.90607
| -401.895953
| -401.895009
| -401.943474
| 34.38
|
CC#CCC1NC1C=O
|
CC#CCC1NC1C=O
| true
|
CCCCC1CC1CC
|
C1CN1
| 123.155
| 34.8427
| -0.0609
| 2
| 1
|
117,602
| 2.08592
| 1.20136
| 0.99851
| 4.7537
| 74.09
| -0.3049
| -0.0277
| 0.2772
| 1,291.6129
| 0.132753
| -418.014769
| -418.004596
| -418.003652
| -418.050306
| 35.283
|
CCOC(C)(C#N)C#N
|
CCOC(C)(C#N)C#N
| true
|
CCCC(C)(CC)CC
| 124.143
| 31.257
| 0.82876
| 3
| 0
|
|
49,201
| 3.34779
| 1.27289
| 0.98298
| 3.2494
| 88.99
| -0.2305
| -0.0751
| 0.1554
| 1,175.5427
| 0.137541
| -384.729332
| -384.721747
| -384.720803
| -384.76145
| 29.239
|
O=CC1=CC=CC=CC1
|
O=CC1=CC=CC=CC1
| true
|
CCC1CCCCCC1
|
C1=CC=CCC=C1
| 120.151
| 37.044
| 1.6278
| 1
| 0
|
10,439
| 2.86958
| 1.79184
| 1.28
| 4.7991
| 63.94
| -0.2804
| 0.0033
| 0.2837
| 929.827
| 0.093193
| -361.412404
| -361.404557
| -361.403613
| -361.445031
| 27.958
|
C#CC1(CC#N)CO1
|
C#CC1(CC#N)CO1
| true
|
CCCC1(CC)CC1
|
C1CO1
| 107.112
| 27.746
| 0.30228
| 2
| 0
|
119,757
| 4.80628
| 0.80414
| 0.69845
| 7.4886
| 78.67
| -0.2245
| -0.0064
| 0.218
| 1,586.439
| 0.147833
| -439.14267
| -439.133632
| -439.132688
| -439.17725
| 32.447
|
CCNC1=CC(=O)OC1
|
CCNC1=CC(=O)OC1
| true
|
CCCC1CCC(C)C1
|
O=C1C=CCO1
| 127.143
| 32.7187
| 0.0366
| 3
| 1
|
32,401
| 6.66988
| 0.83124
| 0.74824
| 4.1012
| 73.66
| -0.2496
| -0.0473
| 0.2023
| 1,407.9191
| 0.101672
| -436.718023
| -436.710039
| -436.709095
| -436.751219
| 28.574
|
OCC1=COC(=C1)C#N
|
N#Cc1cc(CO)co1
| false
|
CCC1CCC(CC)C1
|
c1ccoc1
| 123.111
| 29.3458
| 0.64358
| 3
| 1
|
1,305
| 3.34258
| 2.61605
| 2.18632
| 2.4752
| 60.92
| -0.2387
| -0.0216
| 0.2172
| 706.0824
| 0.135221
| -325.778234
| -325.770634
| -325.76969
| -325.809559
| 27.754
|
CC1(C)NCC1=O
|
CC1(C)NCC1=O
| true
|
CC1CCC1(C)C
|
O=C1CNC1
| 99.133
| 27.0887
| -0.0627
| 2
| 1
|
118,767
| 2.91871
| 1.07726
| 0.93126
| 1.7821
| 74.88
| -0.2389
| 0.0616
| 0.3006
| 1,322.6662
| 0.181128
| -461.345595
| -461.335979
| -461.335035
| -461.379811
| 37.091
|
OCCC1(O)CC(O)C1
|
OCCC1(O)CC(O)C1
| true
|
CCCC1(C)CC(C)C1
|
C1CCC1
| 132.159
| 31.8934
| -0.7454
| 3
| 3
|
1,539
| 5.08349
| 1.28041
| 1.08099
| 0.7621
| 73.74
| -0.2569
| 0.0586
| 0.3155
| 1,124.1845
| 0.169345
| -273.762417
| -273.753418
| -273.752474
| -273.795788
| 32.351
|
CCCC(C)C#C
|
C#CC(C)CCC
| false
|
CCCC(C)CC
| 96.173
| 32.905
| 2.0558
| 0
| 0
|
|
86,313
| 1.93862
| 1.80194
| 1.16417
| 2.4406
| 70.94
| -0.2316
| 0.0544
| 0.286
| 1,108.0741
| 0.158209
| -460.125303
| -460.116358
| -460.115414
| -460.159021
| 33.584
|
OC1CC(O)C11CCO1
|
OC1CC(O)C12CCO2
| false
|
CC1CC(C)C12CCC2
|
C1CC2(C1)CCO2
| 130.143
| 29.9306
| -0.729
| 3
| 2
|
51,817
| 4.33899
| 0.89753
| 0.78291
| 1.7668
| 73.68
| -0.2499
| -0.0286
| 0.2213
| 1,416.9454
| 0.147865
| -439.10895
| -439.100393
| -439.099448
| -439.14347
| 30.616
|
O=CCC1CCN=CO1
|
O=CCC1CCN=CO1
| true
|
CCCC1CCCCC1
|
C1=NCCCO1
| 127.143
| 33.53
| 0.3926
| 3
| 0
|
1,812
| 3.59461
| 2.56585
| 1.81671
| 1.7585
| 59.7
| -0.2613
| 0.0854
| 0.3467
| 752.9237
| 0.146503
| -346.840597
| -346.832753
| -346.831808
| -346.872125
| 29.333
|
CC(O)C1(C)CO1
|
CC(O)C1(C)CO1
| true
|
CC(C)C1(C)CC1
|
C1CO1
| 102.133
| 26.0378
| 0.1561
| 2
| 1
|
9,195
| 5.65541
| 0.97016
| 0.93971
| 3.7511
| 59.59
| -0.2821
| 0.0122
| 0.2943
| 1,222.794
| 0.106559
| -415.906963
| -415.898242
| -415.897298
| -415.941674
| 28.75
|
COC(=O)NCC#N
|
COC(=O)NCC#N
| true
|
CCCCC(C)CC
| 114.104
| 26.0207
| -0.13402
| 3
| 1
|
|
45,440
| 2.45593
| 1.69244
| 1.67987
| 4.5625
| 73.27
| -0.2526
| 0.0227
| 0.2753
| 954.078
| 0.163616
| -423.095421
| -423.088339
| -423.087395
| -423.126935
| 28.404
|
O=C1OC2CCC1CC2
|
O=C1OC2CCC1CC2
| true
|
CC1CC2CCC1CC2
|
O=C1OC2CCC1CC2
| 126.155
| 31.838
| 1.102
| 2
| 0
|
86,205
| 1.97267
| 1.92425
| 1.38057
| 1.647
| 65.78
| -0.2714
| 0.056
| 0.3274
| 1,007.0849
| 0.161691
| -497.312145
| -497.30439
| -497.303446
| -497.344087
| 31.922
|
OC1CC(O)C(O)C1O
|
OC1CC(O)C(O)C1O
| true
|
CC1CC(C)C(C)C1C
|
C1CCCC1
| 134.131
| 28.6442
| -2.1663
| 4
| 4
|
123,373
| 3.7294
| 1.03766
| 0.9017
| 3.7935
| 71.88
| -0.2182
| -0.005
| 0.2132
| 1,256.5212
| 0.112533
| -416.745126
| -416.736999
| -416.736055
| -416.778779
| 29.79
|
C#CCNC1=CON=C1
|
C#CCNc1cnoc1
| false
|
CCCCC1CCCC1
|
c1cnoc1
| 122.127
| 33.8257
| 0.7197
| 3
| 1
|
80,971
| 2.78993
| 1.43653
| 1.16559
| 2.1272
| 81.04
| -0.216
| 0.0126
| 0.2286
| 1,142.5241
| 0.171051
| -403.117313
| -403.108743
| -403.107799
| -403.149886
| 33.938
|
CC1=CC2(C)NC1C2O
|
CC1=CC2(C)NC1C2O
| true
|
CC1CC2(C)CC1C2C
|
C1=CC2CC1N2
| 125.171
| 35.0925
| 0.0377
| 2
| 2
|
9,632
| 3.96961
| 1.18075
| 1.07203
| 1.7304
| 75.5
| -0.2403
| 0.052
| 0.2923
| 1,152.162
| 0.15107
| -347.752343
| -347.743084
| -347.74214
| -347.786046
| 33.895
|
CC1(CC1CO)C#C
|
C#CC1(C)CC1CO
| false
|
CCC1CC1(C)CC
|
C1CC1
| 110.156
| 32.1328
| 0.6381
| 1
| 1
|
102,544
| 1.77636
| 1.27112
| 0.95994
| 0.1432
| 95.53
| -0.2598
| 0.0828
| 0.3426
| 1,468.3056
| 0.250423
| -353.558117
| -353.546846
| -353.545902
| -353.594334
| 42.472
|
CCC(CC)C1(C)CC1
|
CCC(CC)C1(C)CC1
| true
|
CCC(CC)C1(C)CC1
|
C1CC1
| 126.243
| 41.413
| 3.2227
| 0
| 0
|
33,092
| 4.40922
| 0.88772
| 0.7493
| 2.5533
| 80.61
| -0.1858
| 0.0362
| 0.2219
| 1,542.6298
| 0.158902
| -419.25397
| -419.244331
| -419.243387
| -419.290005
| 33.975
|
CCOC1=CNC(C)=N1
|
CCOc1c[nH]c(C)n1
| false
|
CCCC1CCC(C)C1
|
c1c[nH]cn1
| 126.159
| 34.4937
| 1.11682
| 2
| 1
|
79,528
| 3.09844
| 1.76446
| 1.66829
| 2.1051
| 73.01
| -0.2478
| 0.0858
| 0.3336
| 915.3912
| 0.162111
| -423.027937
| -423.021238
| -423.020294
| -423.058647
| 28.101
|
CC1C2C3CC2OC1O3
|
CC1C2OC3CC(O2)C31
| false
|
CC1C2CC3CC(C2)C31
|
C1C2OC3CC2C1O3
| 126.155
| 30.805
| 0.7661
| 2
| 0
|
43,798
| 2.49114
| 1.65667
| 1.1707
| 3.2
| 70.51
| -0.2431
| -0.0453
| 0.1978
| 1,045.8516
| 0.12306
| -437.830512
| -437.822618
| -437.821674
| -437.863134
| 29.703
|
O=C1CC2(CN2)C11CO1
|
O=C1CC2(CN2)C12CO2
| false
|
CC1CC2(CC2)C12CC2
|
O=C1CC2(CN2)C12CO2
| 125.127
| 29.0407
| -0.9298
| 3
| 1
|
112,956
| 4.31228
| 0.84405
| 0.78061
| 6.5706
| 72.23
| -0.2418
| 0.0208
| 0.2626
| 1,472.9297
| 0.161041
| -456.35385
| -456.344919
| -456.343975
| -456.388268
| 32.743
|
NCC1CC([NH2+]1)C([O-])=O
|
NCC1CC(C(=O)[O-])[NH2+]1
| false
|
CCC1CC(C(C)C)C1
|
C1C[NH2+]C1
| 130.147
| 28.1798
| -3.6007
| 3
| 2
|
2,655
| 22.60627
| 0.76046
| 0.74254
| 1.2171
| 77.05
| -0.229
| -0.0129
| 0.2161
| 1,474.0311
| 0.099342
| -307.265351
| -307.256761
| -307.255817
| -307.301153
| 27.61
|
CC#CC#CCO
|
CC#CC#CCO
| true
|
CCCCCCC
| 94.113
| 28.3118
| 0.0054
| 1
| 1
|
|
40,034
| 3.57447
| 1.5304
| 1.42274
| 2.8093
| 73.85
| -0.2377
| 0.0742
| 0.3119
| 964.596
| 0.149832
| -401.89366
| -401.886988
| -401.886043
| -401.924593
| 27.548
|
C1OC11CC2CC3C1N23
|
C1C2CC3(CO3)C3C1N23
| false
|
C1C2CC3(CC3)C3C1C23
|
C1C2CC3(CO3)C3C1N23
| 123.155
| 31.12
| -0.0158
| 2
| 0
|
43,725
| 4.4213
| 1.0826
| 1.04631
| 3.955
| 77.41
| -0.2449
| 0.013
| 0.2578
| 1,181.4284
| 0.148548
| -401.986253
| -401.978453
| -401.977509
| -402.018966
| 30.406
|
O=C1CC2(CC=CC2)N1
|
O=C1CC2(CC=CC2)N1
| true
|
CC1CC2(CCCC2)C1
|
O=C1CC2(CC=CC2)N1
| 123.155
| 33.8647
| 0.5951
| 1
| 1
|
108,917
| 3.18155
| 1.09598
| 0.92117
| 1.4683
| 85.32
| -0.2135
| 0.0301
| 0.2436
| 1,346.1076
| 0.182164
| -387.089861
| -387.080728
| -387.079784
| -387.12355
| 34.953
|
CC12CC1CC(CO)=C2
|
CC12C=C(CO)CC1C2
| false
|
CCC1CC2CC2(C)C1
|
C1=CC2CC2C1
| 124.183
| 35.9998
| 1.335
| 1
| 1
|
3,180
| 4.64233
| 1.96189
| 1.78797
| 0.038
| 71.21
| -0.2431
| 0.0878
| 0.3309
| 814.0872
| 0.171599
| -273.759553
| -273.752083
| -273.751139
| -273.790974
| 28.88
|
CC1(CC1)C1CC1
|
CC1(C2CC2)CC1
| false
|
CC1(C2CC2)CC1
|
C1CC1C1CC1
| 96.173
| 30.065
| 2.1965
| 0
| 0
|
65,535
| 2.8334
| 1.56175
| 1.31611
| 3.6262
| 78.58
| -0.2437
| 0.0342
| 0.2779
| 1,028.8454
| 0.161675
| -382.052319
| -382.044609
| -382.043665
| -382.084165
| 30.709
|
CC1(CN2CC1C2)C#N
|
CC1(C#N)CN2CC1C2
| false
|
CCC1(C)CC2CC1C2
|
C1CN2CC1C2
| 122.171
| 33.65
| 0.46168
| 2
| 0
|
47,101
| 2.62507
| 1.78382
| 1.28539
| 2.1667
| 67.24
| -0.2478
| -0.032
| 0.2157
| 983.2783
| 0.137555
| -458.984216
| -458.976881
| -458.975936
| -459.016909
| 27.533
|
O=C1COC2COCC12
|
O=C1COC2COCC12
| true
|
CC1CCC2CCCC12
|
O=C1COC2COCC12
| 128.127
| 29.056
| -0.3993
| 3
| 0
|
47,790
| 2.40626
| 1.74343
| 1.17092
| 2.9661
| 77.75
| -0.2478
| 0.0114
| 0.2592
| 1,079.3495
| 0.162523
| -419.194488
| -419.186753
| -419.185809
| -419.226919
| 30.252
|
N=C1OCCCC2NC12
|
N=C1OCCCC2NC12
| true
|
CC1CCCCC2CC12
|
N=C1OCCCC2NC12
| 126.159
| 33.6244
| 0.11447
| 3
| 2
|
94,098
| 4.73326
| 0.80859
| 0.74191
| 2.8397
| 80.21
| -0.2364
| -0.034
| 0.2023
| 1,536.917
| 0.157171
| -423.043701
| -423.034284
| -423.033339
| -423.079668
| 33.052
|
CC1OCC(CC=O)=C1
|
CC1C=C(CC=O)CO1
| false
|
CCCC1CCC(C)C1
|
C1=CCOC1
| 126.155
| 34.178
| 0.9205
| 2
| 0
|
43,596
| 3.41098
| 1.39227
| 1.12331
| 4.1956
| 63.96
| -0.2724
| -0.022
| 0.2504
| 1,028.5873
| 0.088139
| -456.531897
| -456.524597
| -456.523653
| -456.563982
| 27.174
|
O=C1OC(C#C)C2OC12
|
C#CC1OC(=O)C2OC12
| false
|
CCC1CC(C)C2CC12
|
O=C1OCC2OC12
| 124.095
| 27.374
| -0.6876
| 3
| 0
|
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