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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
37,641
| 3.21875
| 2.33144
| 2.06947
| 1.7089
| 75.72
| -0.2091
| 0.0789
| 0.288
| 772.5659
| 0.152394
| -364.741473
| -364.7362
| -364.735256
| -364.770663
| 24.234
|
C1C2C3C4C3C3C4C1N23
|
C1C2C3C4C3C3C4C1N23
| true
|
C1C2C3C1C1C4C2C3C14
|
C1C2C3C4C3C3C4C1N23
| 119.167
| 31.78
| 0.3171
| 1
| 0
|
76,130
| 3.15531
| 1.32095
| 1.12215
| 3.2843
| 68.9
| -0.2752
| 0.0231
| 0.2983
| 1,079.0235
| 0.123321
| -437.860555
| -437.852062
| -437.851118
| -437.893534
| 31.872
|
OC1C(C#N)C2CC12O
|
N#CC1C(O)C2(O)CC12
| false
|
CCC1C(C)C2(C)CC12
|
C1CC2CC12
| 125.127
| 28.1666
| -0.74832
| 3
| 2
|
128,101
| 1.88985
| 1.78294
| 0.98494
| 1.6349
| 82.86
| -0.1993
| 0.0337
| 0.2329
| 1,247.4499
| 0.17114
| -399.353237
| -399.343151
| -399.342207
| -399.388788
| 35.711
|
CNC1=C(C)NN=C1C
|
CNc1c(C)n[nH]c1C
| false
|
CCC1C(C)CCC1C
|
c1cn[nH]c1
| 125.175
| 37.6084
| 1.06824
| 2
| 2
|
50,889
| 5.09757
| 0.73589
| 0.71299
| 4.8445
| 67.17
| -0.2729
| -0.02
| 0.2529
| 1,537.2413
| 0.100406
| -470.04356
| -470.034477
| -470.033533
| -470.079653
| 30.332
|
N=CNC(=O)OCC#N
|
N#CCOC(=O)NC=N
| false
|
CCCCC(C)CCC
| 127.103
| 28.8804
| -0.15675
| 4
| 2
|
|
34,651
| 3.32406
| 1.15239
| 0.89331
| 1.4125
| 94.82
| -0.2116
| -0.0365
| 0.175
| 1,309.8858
| 0.160076
| -348.741987
| -348.733505
| -348.732561
| -348.775379
| 32.831
|
C#CC1=CCCCC=C1
|
C#CC1=CCCCC=C1
| true
|
CCC1CCCCCC1
|
C1=CCCCC=C1
| 118.179
| 39.907
| 2.2861
| 0
| 0
|
96,921
| 2.77553
| 1.34336
| 1.08736
| 1.85
| 78.26
| -0.246
| 0.0074
| 0.2534
| 1,147.55
| 0.122209
| -400.673439
| -400.664896
| -400.663952
| -400.707023
| 31.351
|
CN=C1OC2C(C#C)C12
|
C#CC1C2OC(=NC)C12
| false
|
CCC1CC2C(CC)C12
|
N=C1OC2CC12
| 121.139
| 34.045
| 0.2927
| 2
| 0
|
48,934
| 4.2706
| 1.54985
| 1.35972
| 2.9828
| 67.99
| -0.2441
| -0.0313
| 0.2128
| 916.4422
| 0.112722
| -420.574424
| -420.567962
| -420.567018
| -420.605363
| 25.78
|
O=CC12OC3C4C3C1C24
|
O=CC12OC3C4C3C1C42
| false
|
CCC12CC3C4C3C1C42
|
O1C2C3C2C2C1C32
| 122.123
| 27.628
| -0.1715
| 2
| 0
|
73,800
| 2.69626
| 1.25963
| 0.92198
| 0.8644
| 92.48
| -0.2241
| 0.0292
| 0.2533
| 1,323.0408
| 0.180946
| -349.952451
| -349.942639
| -349.941695
| -349.986829
| 36.775
|
CC1=C(C)C(CC1)C#C
|
C#CC1CCC(C)=C1C
| false
|
CCC1CCC(C)C1C
|
C1=CCCC1
| 120.195
| 39.931
| 2.366
| 0
| 0
|
26,690
| 2.28303
| 1.55171
| 0.93721
| 2.3607
| 77.69
| -0.1739
| 0.0467
| 0.2205
| 1,238.0367
| 0.145556
| -439.122593
| -439.112315
| -439.111371
| -439.157454
| 36.589
|
CC1=C(O)C(O)=C(C)N1
|
Cc1[nH]c(C)c(O)c1O
| false
|
CC1CC(C)C(C)C1C
|
c1cc[nH]c1
| 127.143
| 33.5963
| 1.04274
| 2
| 3
|
88,573
| 3.46351
| 1.0009
| 0.97318
| 3.0913
| 83.17
| -0.2192
| 0.015
| 0.2341
| 1,327.119
| 0.171325
| -403.124531
| -403.115627
| -403.114683
| -403.159034
| 32.556
|
CC1NC1C1=CCOC1
|
CC1NC1C1=CCOC1
| true
|
CC1CC1C1CCCC1
|
C1=C(C2CN2)COC1
| 125.171
| 35.2877
| 0.3033
| 2
| 1
|
125,903
| 3.93846
| 1.35252
| 1.1301
| 4.9865
| 71.28
| -0.2117
| -0.0355
| 0.1762
| 1,064.9324
| 0.125732
| -434.033505
| -434.026153
| -434.025209
| -434.065506
| 28.223
|
CC1CC2=C(N1)N=NO2
|
CC1Cc2onnc2N1
| false
|
CC1CC2CCCC2C1
|
C1Cc2onnc2N1
| 125.131
| 31.0867
| 0.4261
| 4
| 1
|
114,068
| 2.74901
| 1.19572
| 0.99602
| 1.0535
| 87.39
| -0.2362
| 0.0845
| 0.3207
| 1,334.4543
| 0.203753
| -388.266728
| -388.256635
| -388.255691
| -388.301293
| 37.765
|
COC1CC2(C)CC12C
|
COC1CC2(C)CC12C
| true
|
CCC1CC2(C)CC12C
|
C1CC2CC12
| 126.199
| 36.245
| 1.8214
| 1
| 0
|
131,150
| 3.7894
| 1.25216
| 1.03007
| 3.2654
| 66.96
| -0.2725
| -0.0457
| 0.2268
| 1,114.355
| 0.112209
| -453.8853
| -453.877718
| -453.876774
| -453.918011
| 28.526
|
OC1(CC1)C1=NON=C1
|
OC1(c2cnon2)CC1
| false
|
CC1(C2CCCC2)CC1
|
c1nonc1C1CC1
| 126.115
| 27.4288
| 0.051
| 4
| 1
|
16,105
| 4.23259
| 1.61488
| 1.41925
| 0.985
| 78.34
| -0.2338
| 0.0547
| 0.2886
| 936.4327
| 0.154999
| -310.644117
| -310.636845
| -310.635901
| -310.675173
| 29.206
|
C#CC12CC1CCC2
|
C#CC12CCCC1C2
| false
|
CCC12CCCC1C2
|
C1CC2CC2C1
| 106.168
| 33.224
| 1.8098
| 0
| 0
|
126,245
| 2.18238
| 1.41231
| 0.92582
| 5.6211
| 79.6
| -0.2016
| 0.0232
| 0.2248
| 1,302.9924
| 0.159986
| -415.386323
| -415.376795
| -415.375851
| -415.421842
| 33.893
|
CCC1=C(NC)NN=N1
|
CCc1nn[nH]c1NC
| false
|
CCC1CCCC1CC
|
c1c[nH]nn1
| 126.163
| 35.3074
| 0.4088
| 3
| 2
|
58,529
| 2.95617
| 1.26361
| 1.10455
| 2.2421
| 78.59
| -0.2493
| 0.0169
| 0.2662
| 1,190.975
| 0.181546
| -424.241107
| -424.231809
| -424.230865
| -424.274586
| 36.403
|
CC(O)C1(O)CC=CC1
|
CC(O)C1(O)CC=CC1
| true
|
CC(C)C1(C)CCCC1
|
C1=CCCC1
| 128.171
| 35.0046
| 0.4483
| 2
| 2
|
54,139
| 2.31571
| 1.3963
| 1.1183
| 1.7641
| 79.98
| -0.2394
| -0.0129
| 0.2265
| 1,204.0029
| 0.178287
| -424.242213
| -424.231666
| -424.230722
| -424.277136
| 39.317
|
CC(=O)C1(C)CC1(C)O
|
CC(=O)C1(C)CC1(C)O
| true
|
CC(C)C1(C)CC1(C)C
|
C1CC1
| 128.171
| 34.0288
| 0.7364
| 2
| 1
|
59,510
| 2.42439
| 1.14274
| 0.86483
| 4.5346
| 77.94
| -0.2539
| 0.027
| 0.2809
| 1,382.4069
| 0.168728
| -440.262619
| -440.252575
| -440.251631
| -440.298196
| 36.239
|
CC(O)C1CC1OC=N
|
CC(O)C1CC1OC=N
| true
|
CCCC1CC1C(C)C
|
C1CC1
| 129.159
| 33.4445
| 0.37937
| 3
| 2
|
120,039
| 2.34033
| 1.1629
| 0.86946
| 2.2272
| 82.45
| -0.2426
| 0.0782
| 0.3208
| 1,429.7622
| 0.20469
| -425.406376
| -425.396204
| -425.39526
| -425.441491
| 37.731
|
COCC1C(C)CC1O
|
COCC1C(C)CC1O
| true
|
CCCC1C(C)CC1C
|
C1CCC1
| 130.187
| 35.1538
| 0.6497
| 2
| 1
|
46,296
| 3.29716
| 1.36866
| 1.26063
| 3.6795
| 71.02
| -0.2328
| 0.0117
| 0.2445
| 1,028.7949
| 0.126742
| -434.069213
| -434.061783
| -434.060839
| -434.101455
| 28.023
|
N=C1OCC11CNC=N1
|
N=C1OCC12CNC=N2
| false
|
CC1CCC12CCCC2
|
N=C1OCC12CNC=N2
| 125.131
| 32.9044
| -0.63583
| 4
| 2
|
45,416
| 2.74424
| 1.76501
| 1.74308
| 4.3323
| 68.1
| -0.2315
| -0.0208
| 0.2106
| 874.4804
| 0.127228
| -437.912709
| -437.905971
| -437.905027
| -437.94366
| 27.213
|
O=C1NC2COC1C=C2
|
O=C1NC2C=CC1OC2
| false
|
CC1CC2CCC1CC2
|
O=C1NC2C=CC1OC2
| 125.127
| 30.8107
| -0.5602
| 2
| 1
|
495
| 20.3785
| 1.39567
| 1.35792
| 2.1557
| 52.99
| -0.2549
| -0.0302
| 0.2247
| 817.4048
| 0.093631
| -269.20692
| -269.199987
| -269.199043
| -269.238076
| 23.097
|
O=CCCC#C
|
C#CCCC=O
| false
|
CCCCCC
| 82.102
| 24.131
| 0.5987
| 1
| 0
|
|
103,158
| 1.94716
| 1.5639
| 1.24724
| 2.772
| 80.26
| -0.2257
| 0.0306
| 0.2563
| 1,171.0734
| 0.181231
| -420.403329
| -420.393304
| -420.39236
| -420.437863
| 37.054
|
CNC1(C)C(C)OC1=N
|
CNC1(C)C(=N)OC1C
| false
|
CCC1(C)C(C)CC1C
|
N=C1CCO1
| 128.175
| 35.7384
| 0.36047
| 3
| 2
|
96,233
| 2.13213
| 1.47328
| 1.06731
| 0.2039
| 93.85
| -0.2341
| 0.0247
| 0.2589
| 1,285.5262
| 0.230861
| -352.37638
| -352.366899
| -352.365954
| -352.410159
| 37.433
|
CC1CCCC=CC1C
|
CC1C=CCCCC1C
| false
|
CC1CCCCCC1C
|
C1=CCCCCC1
| 124.227
| 41.319
| 2.9987
| 0
| 0
|
14,719
| 10.4381
| 0.57602
| 0.5515
| 2.3039
| 83.54
| -0.2407
| -0.009
| 0.2316
| 1,899.8053
| 0.127766
| -346.54694
| -346.537516
| -346.536572
| -346.581748
| 32.647
|
OCCCC#CC#C
|
C#CC#CCCCO
| false
|
CCCCCCCC
| 108.14
| 32.9288
| 0.3955
| 1
| 1
|
|
3,379
| 5.32935
| 2.42306
| 2.20789
| 3.2387
| 57.49
| -0.2584
| 0.0084
| 0.2668
| 625.5682
| 0.103421
| -303.460335
| -303.45451
| -303.453565
| -303.489897
| 21.68
|
N#CC1C2CCN12
|
N#CC1C2CCN12
| true
|
CCC1C2CCC12
|
C1CN2CC12
| 94.117
| 24.512
| -0.03352
| 2
| 0
|
104,883
| 2.32114
| 1.41028
| 1.12137
| 0.5029
| 81.08
| -0.2563
| 0.0814
| 0.3377
| 1,236.9776
| 0.205239
| -425.441536
| -425.431626
| -425.430681
| -425.476461
| 36.773
|
CCC1(CCCO1)OC
|
CCC1(OC)CCCO1
| false
|
CCC1(CC)CCCC1
|
C1CCOC1
| 130.187
| 35.217
| 1.5495
| 2
| 0
|
14,810
| 2.54909
| 2.23272
| 1.32996
| 2.4913
| 63.5
| -0.2785
| -0.0031
| 0.2754
| 882.1625
| 0.094581
| -361.410349
| -361.402816
| -361.401872
| -361.44289
| 26.485
|
C#CC1OCC1C#N
|
C#CC1OCC1C#N
| true
|
CCC1CCC1CC
|
C1COC1
| 107.112
| 27.676
| 0.15818
| 2
| 0
|
94,423
| 2.53909
| 1.43482
| 1.28068
| 1.7817
| 69.45
| -0.2503
| -0.039
| 0.2113
| 1,060.4326
| 0.134669
| -458.945453
| -458.937238
| -458.936294
| -458.978543
| 30.852
|
OC1CCC11OCC1=O
|
O=C1COC12CCC2O
| false
|
CC1CCC12CCC2C
|
O=C1COC12CCC2
| 128.127
| 28.9308
| -0.5208
| 3
| 1
|
16,221
| 3.18898
| 2.34988
| 1.53408
| 4.4088
| 57.44
| -0.2637
| -0.0124
| 0.2513
| 801.7501
| 0.107852
| -419.694568
| -419.68787
| -419.686926
| -419.725761
| 24.585
|
O=C1OCCC11CO1
|
O=C1OCCC12CO2
| false
|
CC1CCCC12CC2
|
O=C1OCCC12CO2
| 114.1
| 24.259
| -0.2977
| 3
| 0
|
54,372
| 3.21248
| 1.37445
| 1.27364
| 2.384
| 76.99
| -0.2397
| -0.0215
| 0.2182
| 1,068.1938
| 0.147581
| -401.904413
| -401.896398
| -401.895454
| -401.937639
| 30.038
|
CC(=O)C12C3CC1CN23
|
CC(=O)C12C3CC1N2C3
| false
|
CC(C)C12C3CC1C2C3
|
C1C2CN3C1C23
| 123.155
| 32.013
| 0.0319
| 2
| 0
|
131,042
| 4.58987
| 1.16356
| 0.92824
| 5.3322
| 70.65
| -0.2381
| -0.0787
| 0.1594
| 1,150.2168
| 0.090603
| -448.948743
| -448.941413
| -448.940469
| -448.982247
| 25.797
|
O=CNC1=CN=CN=N1
|
O=CNc1cncnn1
| false
|
CCCC1CCCCC1
|
c1cnncn1
| 124.103
| 29.5137
| -0.5601
| 4
| 1
|
37,157
| 4.01371
| 1.909
| 1.66296
| 1.3798
| 74.57
| -0.2242
| 0.0731
| 0.2972
| 833.8898
| 0.138785
| -380.709402
| -380.703761
| -380.702816
| -380.738953
| 25.028
|
C1C2C3C4N5CC4(C35)N12
|
C1C2C3C4N5CC4(C35)N12
| true
|
C1C2C3C4C5CC4(C12)C53
|
C1C2C3C4N5CC4(C35)N12
| 120.155
| 30.997
| -0.8808
| 2
| 0
|
99,832
| 1.86493
| 1.5697
| 1.22908
| 2.6197
| 70.81
| -0.241
| 0.0045
| 0.2455
| 1,109.8397
| 0.134728
| -455.132593
| -455.122816
| -455.121871
| -455.166898
| 36.624
|
NC(=O)C(N)(CO)C#C
|
C#CC(N)(CO)C(N)=O
| false
|
CCC(C)(CC)C(C)C
| 128.131
| 32.0316
| -2.2053
| 3
| 3
|
|
66,878
| 3.08114
| 1.93603
| 1.71448
| 1.3223
| 77.3
| -0.1903
| -0.0201
| 0.1702
| 851.3392
| 0.137048
| -384.579551
| -384.573173
| -384.572229
| -384.609681
| 27.702
|
OC12C3C=C4CC1C4C23
|
OC12C3C=C4CC1C4C32
| false
|
CC12C3CC4CC1C2C43
|
C1=C2CC3C2C2C1C32
| 120.151
| 31.6098
| 0.5532
| 1
| 1
|
40,618
| 4.18674
| 1.11035
| 1.08745
| 1.7206
| 79.88
| -0.2343
| 0.0021
| 0.2364
| 1,191.6257
| 0.160371
| -385.822161
| -385.814837
| -385.813893
| -385.854147
| 29.643
|
C1CC1C1C2OC1C=C2
|
C1=CC2OC1C2C1CC1
| false
|
C1CC1C1C2CCC1C2
|
C1=CC2OC1C2C1CC1
| 122.167
| 34.015
| 1.3498
| 1
| 0
|
29,399
| 4.98387
| 0.85992
| 0.75471
| 3.3838
| 74.7
| -0.211
| -0.0068
| 0.2043
| 1,456.1535
| 0.123778
| -437.943351
| -437.934676
| -437.933732
| -437.97738
| 31.018
|
CC1=CNC(OC=O)=C1
|
Cc1c[nH]c(OC=O)c1
| false
|
CCCC1CCC(C)C1
|
c1cc[nH]c1
| 125.127
| 32.2217
| 0.85832
| 2
| 1
|
81,405
| 4.34046
| 1.15651
| 1.10582
| 4.749
| 68.47
| -0.2606
| 0.0095
| 0.2701
| 1,093.5605
| 0.125303
| -437.860876
| -437.853449
| -437.852504
| -437.892686
| 28.835
|
OC1C2CC1C(O2)C#N
|
N#CC1OC2CC1C2O
| false
|
CCC1CC2CC1C2C
|
C1OC2CC1C2
| 125.127
| 28.3878
| -0.34182
| 3
| 1
|
123,300
| 3.63727
| 1.33639
| 0.98965
| 3.1072
| 83.04
| -0.22
| 0.0091
| 0.2291
| 1,138.4281
| 0.114142
| -379.626258
| -379.618831
| -379.617887
| -379.658448
| 27.988
|
C#CC1=C2CCN2N=C1
|
C#Cc1cnn2c1CC2
| false
|
CCC1CCC2CCC12
|
c1cc2n(n1)CC2
| 118.139
| 33.866
| 0.4205
| 2
| 0
|
98,291
| 3.73859
| 0.91403
| 0.79092
| 3.3692
| 85.25
| -0.2213
| 0.0351
| 0.2564
| 1,534.6093
| 0.19288
| -404.362296
| -404.351938
| -404.350994
| -404.398374
| 37.346
|
CCC(=O)N(C)C1CC1
|
CCC(=O)N(C)C1CC1
| true
|
CCC(C)C(C)C1CC1
|
C1CC1
| 127.187
| 36.083
| 1.0172
| 1
| 0
|
33,108
| 6.51082
| 0.7528
| 0.68344
| 1.5545
| 80.5
| -0.2073
| 0.0288
| 0.2361
| 1,665.892
| 0.158017
| -423.04946
| -423.039968
| -423.039024
| -423.084738
| 33.337
|
COCC1=COC(C)=C1
|
COCc1coc(C)c1
| false
|
CCCC1CCC(C)C1
|
c1ccoc1
| 126.155
| 34.158
| 1.73442
| 2
| 0
|
2,164
| 3.87419
| 3.13354
| 1.80854
| 3.8231
| 58.06
| -0.2323
| 0.0627
| 0.295
| 693.8648
| 0.127706
| -341.886905
| -341.880196
| -341.879252
| -341.917425
| 24.201
|
CN1CCNC1=O
|
CN1CCNC1=O
| true
|
CC1CCCC1C
|
O=C1NCCN1
| 100.121
| 26.0287
| -0.3586
| 1
| 1
|
54,146
| 2.39354
| 1.42385
| 1.11914
| 2.7056
| 76.57
| -0.2368
| 0.0269
| 0.2637
| 1,175.3548
| 0.168624
| -440.317125
| -440.307033
| -440.306089
| -440.351287
| 38.446
|
CC1(C)CC1(O)C(N)=O
|
CC1(C)CC1(O)C(N)=O
| true
|
CC(C)C1(C)CC1(C)C
|
C1CC1
| 129.159
| 32.5422
| -0.3673
| 2
| 2
|
5,611
| 3.40788
| 2.03593
| 1.29534
| 2.4227
| 67.33
| -0.1974
| 0.048
| 0.2454
| 927.8295
| 0.13145
| -379.953566
| -379.945471
| -379.944526
| -379.986762
| 28.072
|
COC1=NC=CN1C
|
COc1nccn1C
| false
|
CCC1CCCC1C
|
c1c[nH]cn1
| 112.132
| 29.76
| 0.4287
| 3
| 0
|
17,125
| 4.92136
| 1.37451
| 1.318
| 4.6375
| 61.85
| -0.2509
| 0.0325
| 0.2834
| 945.3083
| 0.118887
| -399.792642
| -399.785374
| -399.784429
| -399.824848
| 26.425
|
O=C1CC(N1)C1CO1
|
O=C1CC(C2CO2)N1
| false
|
CC1CC(C2CC2)C1
|
O=C1CC(C2CO2)N1
| 113.116
| 26.2877
| -0.7263
| 2
| 1
|
66,324
| 2.44903
| 1.47391
| 1.32891
| 2.0539
| 78.25
| -0.2486
| 0.0166
| 0.2651
| 1,067.5623
| 0.147412
| -401.930023
| -401.921509
| -401.920565
| -401.962822
| 32.781
|
CC1(CCOC=N1)C#C
|
C#CC1(C)CCOC=N1
| false
|
CCC1(C)CCCCC1
|
C1=NCCCO1
| 123.155
| 36.299
| 0.8269
| 2
| 0
|
89,669
| 2.80113
| 1.32165
| 1.0904
| 2.1158
| 84.37
| -0.2239
| 0.0203
| 0.2442
| 1,188.9268
| 0.156084
| -385.826661
| -385.817332
| -385.816388
| -385.86024
| 35.475
|
CC1OC2(CC12C)C#C
|
C#CC12CC1(C)C(C)O2
| false
|
CCC12CC(C)C1(C)C2
|
C1OC2CC12
| 122.167
| 34.835
| 1.1871
| 1
| 0
|
6,188
| 3.51448
| 1.64148
| 1.50161
| 4.3856
| 67.56
| -0.26
| 0.0186
| 0.2786
| 933.7242
| 0.153329
| -385.007801
| -384.999822
| -384.998878
| -385.039856
| 30.31
|
CC1(C)CCC(=O)O1
|
CC1(C)CCC(=O)O1
| true
|
CC1CCC(C)(C)C1
|
O=C1CCCO1
| 114.144
| 29.405
| 1.102
| 2
| 0
|
85,130
| 2.02003
| 1.80111
| 1.14621
| 3.3649
| 75.85
| -0.2256
| -0.0298
| 0.1958
| 1,124.3251
| 0.157896
| -423.016752
| -423.00796
| -423.007015
| -423.050608
| 32.49
|
CC1CC(=O)C11CCO1
|
CC1CC(=O)C12CCO2
| false
|
CC1CC(C)C12CCC2
|
O=C1CCC12CCO2
| 126.155
| 32.088
| 0.7544
| 2
| 0
|
88,634
| 3.39973
| 1.06612
| 0.97167
| 2.6855
| 80.99
| -0.2622
| 0.0285
| 0.2908
| 1,300.5322
| 0.171017
| -403.140649
| -403.131874
| -403.13093
| -403.174591
| 33.164
|
CC1CC1C1CC(=N)O1
|
CC1CC1C1CC(=N)O1
| true
|
CC1CC(C2CC2C)C1
|
N=C1CC(C2CC2)O1
| 125.171
| 34.4877
| 1.40857
| 2
| 1
|
129,691
| 3.2743
| 1.18511
| 0.91064
| 1.8183
| 65.58
| -0.2138
| -0.015
| 0.1988
| 1,195.4776
| 0.101655
| -470.025735
| -470.017373
| -470.016429
| -470.059638
| 29.399
|
NC1=C(NN=C1)OC=O
|
Nc1cn[nH]c1OC=O
| false
|
CCCC1CCCC1C
|
c1cn[nH]c1
| 127.103
| 29.6921
| -0.4729
| 4
| 2
|
36,925
| 4.39766
| 0.94159
| 0.83466
| 1.8949
| 81.65
| -0.229
| 0.0162
| 0.2452
| 1,409.7071
| 0.171396
| -403.111605
| -403.103139
| -403.102195
| -403.145631
| 31.495
|
C(C1OCC=C1)N1CC1
|
C1=CC(CN2CC2)OC1
| false
|
C1CCC(CC2CC2)C1
|
C1=CC(CN2CC2)OC1
| 125.171
| 35.32
| 0.257
| 2
| 0
|
17,523
| 4.66822
| 1.78196
| 1.64635
| 1.9868
| 67.07
| -0.225
| 0.0733
| 0.2984
| 838.1089
| 0.142526
| -363.778917
| -363.771962
| -363.771018
| -363.810113
| 26.776
|
COC12CC3C1N3C2
|
COC12CC3C1N3C2
| true
|
CCC12CC3C(C1)C32
|
C1C2CN3C1C23
| 111.144
| 28.639
| -0.1583
| 2
| 0
|
96,492
| 2.58316
| 1.53845
| 1.10154
| 1.6656
| 76.67
| -0.2537
| 0.0037
| 0.2574
| 1,147.59
| 0.171787
| -440.289908
| -440.281426
| -440.280482
| -440.322733
| 32.619
|
CC1OCCCN=CO1
|
CC1OC=NCCCO1
| false
|
CC1CCCCCCC1
|
C1=NCCCOCO1
| 129.159
| 34.475
| 0.7976
| 3
| 0
|
84,419
| 3.29216
| 1.27826
| 0.96503
| 0.9873
| 71.42
| -0.2435
| -0.0383
| 0.2052
| 1,151.086
| 0.112778
| -453.972259
| -453.964106
| -453.963162
| -454.005592
| 29.746
|
OC1C=CN(C=O)C1=N
|
N=C1C(O)C=CN1C=O
| false
|
CCC1CCC(C)C1C
|
N=C1CC=CN1
| 126.115
| 30.7765
| -0.68973
| 3
| 2
|
104,030
| 2.59058
| 1.33536
| 1.18149
| 1.7088
| 84.1
| -0.2541
| 0.0843
| 0.3384
| 1,200.8206
| 0.20595
| -388.295524
| -388.286507
| -388.285563
| -388.328689
| 35.744
|
CCC1(C)CC2OC2C1
|
CCC1(C)CC2OC2C1
| true
|
CCC1(C)CC2CC2C1
|
C1CC2OC2C1
| 126.199
| 36.293
| 1.9639
| 1
| 0
|
14,947
| 4.11974
| 1.31661
| 1.08139
| 2.9482
| 75.53
| -0.243
| -0.0174
| 0.2256
| 1,118.1358
| 0.178748
| -349.042838
| -349.034989
| -349.034045
| -349.075451
| 29.748
|
O=CC1CCCCC1
|
O=CC1CCCCC1
| true
|
CCC1CCCCC1
|
C1CCCCC1
| 112.172
| 32.639
| 1.7656
| 1
| 0
|
19,131
| 2.78362
| 2.11597
| 1.48238
| 2.8454
| 70.1
| -0.2593
| 0.0224
| 0.2817
| 884.8606
| 0.130576
| -342.750418
| -342.742872
| -342.741928
| -342.78234
| 28.144
|
N#CC1(CC1)N1CC1
|
N#CC1(N2CC2)CC1
| false
|
CCC1(C2CC2)CC1
|
C1CC1N1CC1
| 108.144
| 29.151
| 0.35818
| 2
| 0
|
43,240
| 4.19583
| 1.70167
| 1.51224
| 4.1767
| 76.87
| -0.2198
| -0.07
| 0.1498
| 856.6113
| 0.113716
| -383.389204
| -383.383324
| -383.38238
| -383.419195
| 25.008
|
O=C1C=C2C3C4C3C1C24
|
O=C1C=C2C3C1C1C2C31
| false
|
CC1CC2C3C1C1C2C31
|
O=C1C=C2C3C1C1C2C31
| 118.135
| 30.54
| 0.6173
| 1
| 0
|
128,495
| 2.45537
| 1.52114
| 0.9449
| 2.147
| 74.69
| -0.2214
| -0.0055
| 0.2159
| 1,169.7613
| 0.099543
| -436.64038
| -436.632077
| -436.631132
| -436.673696
| 29.773
|
COC1=C(C=NO1)C#C
|
C#Cc1cnoc1OC
| false
|
CCC1CCCC1CC
|
c1cnoc1
| 123.111
| 30.99
| 0.6645
| 3
| 0
|
109,828
| 2.3665
| 0.97902
| 0.82399
| 1.8898
| 79.33
| -0.2499
| -0.0246
| 0.2253
| 1,466.4308
| 0.180051
| -424.214073
| -424.203541
| -424.202597
| -424.250887
| 37.028
|
CC1C(CO)C1CC=O
|
CC1C(CO)C1CC=O
| true
|
CCCC1C(C)C1CC
|
C1CC1
| 128.171
| 33.9108
| 0.4498
| 2
| 1
|
54,236
| 2.35854
| 1.54064
| 1.28192
| 0.9659
| 65.74
| -0.2351
| 0.0061
| 0.2412
| 1,031.2382
| 0.125028
| -471.249634
| -471.240592
| -471.239648
| -471.283773
| 32.869
|
NC(=O)C1(N)CNC1=O
|
NC(=O)C1(N)CNC1=O
| true
|
CC(C)C1(C)CCC1C
|
O=C1CCN1
| 129.119
| 29.1225
| -2.701
| 3
| 3
|
53,379
| 3.63157
| 0.77586
| 0.7259
| 1.2951
| 88.13
| -0.2359
| 0.0646
| 0.3006
| 1,664.3937
| 0.182239
| -387.083111
| -387.073164
| -387.07222
| -387.120391
| 35.798
|
CC#CC1CCC(O)C1
|
CC#CC1CCC(O)C1
| true
|
CCCC1CCC(C)C1
|
C1CCCC1
| 124.183
| 36.7978
| 1.1707
| 1
| 1
|
120,278
| 3.14995
| 1.03604
| 0.90625
| 0.9004
| 71.64
| -0.254
| 0.0722
| 0.3262
| 1,342.7176
| 0.157808
| -460.101958
| -460.092912
| -460.091967
| -460.136523
| 32.849
|
COCC1C2OC2C1O
|
COCC1C(O)C2OC12
| false
|
CCCC1C(C)C2CC12
|
C1CC2OC12
| 130.143
| 30.0338
| -0.6091
| 3
| 1
|
77,700
| 2.96651
| 1.28538
| 1.06604
| 1.7494
| 82.87
| -0.2549
| 0.0737
| 0.3286
| 1,210.3007
| 0.181391
| -387.047259
| -387.03849
| -387.037546
| -387.080593
| 34.24
|
CC1C2(CC2)CC11CO1
|
CC1C2(CC2)CC12CO2
| false
|
CC1C2(CC2)CC12CC2
|
C1CC12CC1(CO1)C2
| 124.183
| 34.131
| 1.5754
| 1
| 0
|
96,192
| 2.2404
| 1.87584
| 1.17685
| 1.5713
| 70.64
| -0.2393
| 0.0575
| 0.2968
| 1,059.1796
| 0.161127
| -460.132579
| -460.124728
| -460.123784
| -460.164905
| 30.369
|
OC1COCC2COC12
|
OC1COCC2COC12
| true
|
CC1CCCC2CCC12
|
C1CC2OCC2CO1
| 130.143
| 30.0558
| -0.6075
| 3
| 1
|
73,392
| 2.63142
| 2.09825
| 1.52887
| 1.5177
| 82
| -0.2168
| 0.0063
| 0.2231
| 941.2844
| 0.173376
| -365.974475
| -365.967457
| -365.966512
| -366.0052
| 30.019
|
CC12CCN3C1C=CC23
|
CC12CCN3C1C=CC32
| false
|
CC12CCC3C1CCC32
|
C1=CC2C3CCN2C13
| 121.183
| 36.146
| 1.019
| 1
| 0
|
40,518
| 3.01833
| 1.33699
| 1.14849
| 1.6296
| 81.9
| -0.2579
| 0.0838
| 0.3417
| 1,157.6097
| 0.183232
| -387.042302
| -387.034056
| -387.033111
| -387.075893
| 31.845
|
C1OC1C12CCC1CC2
|
C1CC2(C3CO3)CCC12
| false
|
C1CC1C12CCC1CC2
|
C1CC2(C3CO3)CCC12
| 124.183
| 34.131
| 1.5754
| 1
| 0
|
18,861
| 4.52823
| 2.25501
| 1.88496
| 1.1795
| 59.59
| -0.2416
| -0.0124
| 0.2292
| 702.1567
| 0.10911
| -378.662638
| -378.65684
| -378.655896
| -378.692218
| 23.292
|
OC1C2C3C1N=CN23
|
OC1C2N=CN3C1C23
| false
|
CC1C2CCC3C1C23
|
C1=NC2CC3C2N13
| 110.116
| 27.7018
| -1.1758
| 3
| 1
|
132,639
| 3.21663
| 1.42486
| 0.9885
| 2.8446
| 64.8
| -0.2171
| -0.0351
| 0.1821
| 1,076.7193
| 0.090678
| -494.096989
| -494.089706
| -494.088762
| -494.128645
| 27.836
|
NC1=CN=C(O)N=C1F
|
Nc1cnc(O)nc1F
| false
|
CC1CCC(C)C(C)C1
|
c1cncnc1
| 129.094
| 28.0672
| -0.0965
| 4
| 2
|
22,055
| 4.67219
| 0.62834
| 0.55575
| 3.5669
| 82.24
| -0.2471
| -0.0594
| 0.1877
| 1,868.7284
| 0.109389
| -453.909527
| -453.899007
| -453.898063
| -453.947353
| 34.923
|
CC(=NO)C#CC(N)=O
|
CC(C#CC(N)=O)=NO
| false
|
CCC(C)CCC(C)C
| 126.115
| 31.8659
| -0.6748
| 3
| 2
|
|
33,235
| 6.32343
| 0.68431
| 0.62649
| 1.7741
| 78.6
| -0.197
| 0.0147
| 0.2117
| 1,771.7955
| 0.160183
| -419.236471
| -419.227437
| -419.226493
| -419.271339
| 32.516
|
CCCNC1=COC=N1
|
CCCNc1cocn1
| false
|
CCCCC1CCCC1
|
c1cocn1
| 126.159
| 35.2837
| 1.4965
| 3
| 1
|
125,295
| 2.94028
| 1.32393
| 1.03835
| 3.4083
| 75.39
| -0.2468
| 0.0003
| 0.2471
| 1,143.4352
| 0.125526
| -396.963849
| -396.955497
| -396.954553
| -396.997688
| 29.749
|
CC1=CC=NN1CC#N
|
Cc1ccnn1CC#N
| false
|
CCCC1CCCC1C
|
c1cn[nH]c1
| 121.143
| 32.577
| 0.7151
| 3
| 0
|
64,667
| 3.95427
| 1.04092
| 1.0333
| 3.269
| 75.83
| -0.2637
| 0.0264
| 0.2901
| 1,219.4431
| 0.147535
| -401.932189
| -401.923733
| -401.922788
| -401.965394
| 32.129
|
OC1(CC#N)C2CCC12
|
N#CCC1(O)C2CCC21
| false
|
CCCC1(C)C2CCC21
|
C1CC2CC12
| 123.155
| 31.3938
| 0.67098
| 2
| 1
|
91,112
| 2.78862
| 1.90934
| 1.537
| 1.5925
| 73.2
| -0.2355
| 0.0804
| 0.3159
| 933.7506
| 0.161461
| -423.021426
| -423.014305
| -423.013361
| -423.052761
| 28.823
|
CC1OC2C3COC1C23
|
CC1OC2C3COC1C32
| false
|
CC1CC2C3CCC1C32
|
C1OC2C3COC1C32
| 126.155
| 31.055
| 0.4185
| 2
| 0
|
40,612
| 3.50092
| 1.35599
| 1.18226
| 1.7013
| 78.26
| -0.2081
| 0.0712
| 0.2793
| 1,092.8702
| 0.15952
| -385.776927
| -385.769364
| -385.76842
| -385.809393
| 30.028
|
C1OC1C1C2C3CC3C12
|
C1OC1C1C2C3CC3C12
| true
|
C1CC1C1C2C3CC3C12
|
C1OC1C1C2C3CC3C12
| 122.167
| 31.807
| 0.8971
| 1
| 0
|
7,225
| 5.25806
| 1.19049
| 0.97733
| 3.3133
| 60.65
| -0.2601
| -0.0837
| 0.1764
| 1,093.9697
| 0.094465
| -394.812301
| -394.803926
| -394.802982
| -394.84588
| 29.104
|
NC(=N)C(=O)CC#N
|
N#CCC(=O)C(=N)N
| false
|
CCCC(C)C(C)C
| 111.104
| 27.1511
| -0.59485
| 3
| 2
|
|
103,956
| 2.46358
| 1.342
| 1.08005
| 1.2558
| 85.64
| -0.2461
| 0.0733
| 0.3195
| 1,243.7752
| 0.204938
| -388.257436
| -388.247752
| -388.246808
| -388.291338
| 37.575
|
CC1C2CC(C)(CO)C12
|
CC1C2CC(C)(CO)C12
| true
|
CCC1(C)CC2C(C)C21
|
C1CC2CC12
| 126.199
| 35.9538
| 1.2708
| 1
| 1
|
2,859
| 6.1689
| 1.32221
| 1.25246
| 2.2365
| 64.41
| -0.2465
| 0.0719
| 0.3185
| 1,010.3691
| 0.160187
| -326.949224
| -326.941088
| -326.940144
| -326.982033
| 29.153
|
CCC1NC1CO
|
CCC1NC1CO
| true
|
CCC1CC1CC
|
C1CN1
| 101.149
| 28.0885
| -0.2709
| 2
| 2
|
61,030
| 3.74862
| 1.00627
| 0.82815
| 2.2441
| 77.14
| -0.2447
| -0.0378
| 0.2069
| 1,357.8446
| 0.158741
| -423.045125
| -423.036406
| -423.035462
| -423.079192
| 32.371
|
OC(C=O)C1CC=CC1
|
O=CC(O)C1CC=CC1
| false
|
CCC(C)C1CCCC1
|
C1=CCCC1
| 126.155
| 33.9348
| 0.5124
| 2
| 1
|
52,223
| 4.2205
| 0.63334
| 0.58099
| 0.9535
| 71.88
| -0.2612
| -0.0505
| 0.2107
| 1,810.2931
| 0.132128
| -458.953397
| -458.943827
| -458.942883
| -458.990006
| 32.299
|
O=CCCC1OC1C=O
|
O=CCCC1OC1C=O
| true
|
CCCCC1CC1CC
|
C1CO1
| 128.127
| 30.023
| -0.0682
| 3
| 0
|
88,665
| 2.73521
| 1.18817
| 1.09584
| 2.1403
| 82.93
| -0.2412
| 0.0723
| 0.3135
| 1,265.4927
| 0.194112
| -404.313692
| -404.30437
| -404.303426
| -404.348065
| 35.193
|
CC1NC1C1CC(C)O1
|
CC1CC(C2NC2C)O1
| false
|
CC1CC(C2CC2C)C1
|
C1CC(C2CN2)O1
| 127.187
| 35.3377
| 0.5241
| 2
| 1
|
23,245
| 2.77437
| 1.34841
| 1.12097
| 1.3037
| 72.72
| -0.2379
| -0.007
| 0.2309
| 1,120.8945
| 0.134439
| -455.036241
| -455.027554
| -455.02661
| -455.069379
| 32.732
|
CN1C2C1C(=NO)C2O
|
CN1C2C(=NO)C(O)C21
| false
|
CCC1C(C)C2C(C)C12
|
N=C1CC2NC12
| 128.131
| 30.5673
| -1.1263
| 4
| 2
|
43,994
| 2.85476
| 1.70767
| 1.53579
| 5.1523
| 67.27
| -0.2438
| 0.0028
| 0.2466
| 917.4813
| 0.125995
| -437.860705
| -437.853707
| -437.852763
| -437.892144
| 27.66
|
O=C1OC23CC12NCC3
|
O=C1OC23CCNC12C3
| false
|
CC1CC23CCCC12C3
|
O=C1OC23CCNC12C3
| 125.127
| 28.7907
| -0.5822
| 3
| 1
|
98,585
| 2.78688
| 0.9715
| 0.93145
| 2.3776
| 87.94
| -0.2358
| -0.0074
| 0.2285
| 1,467.781
| 0.20346
| -388.314413
| -388.303655
| -388.302711
| -388.350536
| 38.984
|
CCC(=O)C1C(C)C1C
|
CCC(=O)C1C(C)C1C
| true
|
CCC(C)C1C(C)C1C
|
C1CC1
| 126.199
| 37.116
| 1.8675
| 1
| 0
|
26,751
| 3.12319
| 1.51012
| 1.04295
| 2.3079
| 77.31
| -0.1875
| 0.0434
| 0.2309
| 1,128.7905
| 0.136537
| -418.010632
| -418.002124
| -418.00118
| -418.04405
| 30.772
|
CC1=C(O)N2CCC2=N1
|
Cc1nc2n(c1O)CC2
| false
|
CC1CC2CCC2C1C
|
c1cn2c(n1)CC2
| 124.143
| 32.3328
| 0.45322
| 3
| 1
|
15,866
| 2.51669
| 2.04563
| 1.2579
| 4.2706
| 73.13
| -0.2368
| 0.0153
| 0.2521
| 996.7713
| 0.153448
| -343.977958
| -343.969496
| -343.968552
| -344.010756
| 30.68
|
CC1CN(C)C1C#N
|
CC1CN(C)C1C#N
| true
|
CCC1C(C)CC1C
|
C1CNC1
| 110.16
| 31.195
| 0.46008
| 2
| 0
|
28,235
| 4.66961
| 1.21597
| 0.98542
| 1.5815
| 77.22
| -0.1694
| 0.0382
| 0.2076
| 1,174.6308
| 0.139179
| -418.021222
| -418.013564
| -418.01262
| -418.053253
| 29.573
|
NC1=CC2=C(NCC2)O1
|
Nc1cc2c(o1)NCC2
| false
|
CC1CC2CCCC2C1
|
c1cc2c(o1)NCC2
| 124.143
| 35.3141
| 0.8298
| 3
| 2
|
122,521
| 4.18164
| 0.56115
| 0.54365
| 1.6651
| 91.08
| -0.2558
| 0.0931
| 0.3489
| 2,215.7713
| 0.226987
| -389.488398
| -389.477213
| -389.476269
| -389.526068
| 39.839
|
CCCCC1OC1CC
|
CCCCC1OC1CC
| true
|
CCCCC1CC1CC
|
C1CO1
| 128.215
| 38.477
| 2.354
| 1
| 0
|
79,950
| 2.64592
| 1.62804
| 1.31546
| 1.5472
| 81.96
| -0.2208
| 0.0042
| 0.2249
| 1,026.919
| 0.147167
| -364.750428
| -364.742286
| -364.741341
| -364.782675
| 32.064
|
CC1C2C=CC(C#C)N12
|
C#CC1C=CC2C(C)N12
| false
|
CCC1CCC2C(C)C12
|
C1=CC2CN2C1
| 119.167
| 36.85
| 0.6307
| 1
| 0
|
61,420
| 3.02836
| 0.98188
| 0.81787
| 7.2725
| 71.9
| -0.2368
| 0.0229
| 0.2598
| 1,397.7658
| 0.147484
| -472.459295
| -472.44955
| -472.448606
| -472.494267
| 35.834
|
CC(NC(N)=[NH2+])C([O-])=O
|
CC(NC(N)=[NH2+])C(=O)[O-]
| false
|
CC(C)CC(C)C(C)C
| 131.135
| 28.7245
| -4.2118
| 2
| 3
|
|
124,958
| 2.3619
| 1.66728
| 0.98418
| 4.0697
| 76.23
| -0.2081
| -0.0323
| 0.1758
| 1,143.9694
| 0.125375
| -434.118226
| -434.109561
| -434.108617
| -434.151882
| 31.669
|
CC1=C(C=O)C(N)=NN1
|
Cc1[nH]nc(N)c1C=O
| false
|
CCC1C(C)CCC1C
|
c1cn[nH]c1
| 125.131
| 33.1246
| 0.11282
| 3
| 2
|
16,254
| 3.03236
| 2.07121
| 1.54219
| 1.2874
| 67.13
| -0.2464
| 0.0812
| 0.3276
| 876.2324
| 0.154783
| -384.923933
| -384.916471
| -384.915526
| -384.95587
| 28.774
|
OC1COCC11CC1
|
OC1COCC12CC2
| false
|
CC1CCCC12CC2
|
C1CC2(CC2)CO1
| 114.144
| 28.4928
| 0.1577
| 2
| 1
|
89,977
| 3.47263
| 1.15874
| 1.01688
| 1.8571
| 68.86
| -0.2498
| -0.0405
| 0.2093
| 1,176.2225
| 0.134361
| -458.933329
| -458.924589
| -458.923645
| -458.967467
| 31.085
|
OC1CC2(COC2)C1=O
|
O=C1C(O)CC12COC2
| false
|
CC1CC2(CCC2)C1C
|
O=C1CCC12COC2
| 128.127
| 28.8828
| -0.6633
| 3
| 1
|
35,025
| 3.10859
| 1.30843
| 1.11148
| 2.387
| 72.13
| -0.2852
| -0.0335
| 0.2518
| 1,071.1235
| 0.101797
| -395.701773
| -395.694158
| -395.693214
| -395.734077
| 27.995
|
N#CC1N2CCC12C#N
|
N#CC1N2CCC12C#N
| true
|
CCC1C2CCC12CC
|
C1CN2CC12
| 119.127
| 29.068
| -0.13974
| 3
| 0
|
79,453
| 3.26311
| 1.52925
| 1.29442
| 2.1276
| 73.9
| -0.2401
| 0.0672
| 0.3073
| 1,025.0806
| 0.160458
| -422.977595
| -422.9702
| -422.969256
| -423.008976
| 30.242
|
CC1C2OC3C2C(O)C13
|
CC1C2OC3C1C(O)C23
| false
|
CC1C2CC3C1C(C)C23
|
C1C2CC3C1OC23
| 126.155
| 30.8118
| 0.0104
| 2
| 1
|
72,339
| 2.38631
| 2.22772
| 1.63377
| 3.1196
| 70.65
| -0.2361
| 0.0291
| 0.2651
| 885.1706
| 0.137511
| -417.972883
| -417.965881
| -417.964937
| -418.003875
| 28.242
|
CC12OC=NC1C1NC21
|
CC12OC=NC1C1NC12
| false
|
CC12CCCC1C1CC12
|
C1=NC2C3NC3C2O1
| 124.143
| 32.4817
| -0.4738
| 3
| 1
|
22,009
| 4.15021
| 1.06362
| 0.85117
| 11.4072
| 87.58
| -0.1339
| -0.0313
| 0.1026
| 1,281.8745
| 0.123921
| -434.011591
| -434.003165
| -434.00222
| -434.044705
| 31.354
|
CC(=N[O-])C1=CNC=[NH+]1
|
CC(=N[O-])c1c[nH]c[nH+]1
| false
|
CCC(C)C1CCCC1
|
c1c[nH+]c[nH]1
| 125.131
| 32.9264
| 0.1356
| 2
| 1
|
116,785
| 3.05737
| 0.84774
| 0.74732
| 3.8478
| 79.26
| -0.237
| 0.0323
| 0.2693
| 1,583.7645
| 0.168504
| -440.249246
| -440.238848
| -440.237904
| -440.286151
| 36.091
|
COC=NCC1CC1O
|
COC=NCC1CC1O
| true
|
CCCCCC1CC1C
|
C1CC1
| 129.159
| 34.4818
| 0.0419
| 3
| 1
|
100,467
| 3.64626
| 0.59601
| 0.58061
| 2.6936
| 85.97
| -0.2503
| 0.0353
| 0.2855
| 2,044.5122
| 0.178318
| -424.183873
| -424.172289
| -424.171345
| -424.222652
| 39.891
|
COC(C)C#CC(C)O
|
COC(C)C#CC(C)O
| true
|
CCC(C)CCC(C)C
| 128.171
| 35.9278
| 0.4055
| 2
| 1
|
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