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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
79,933
| 2.79663
| 1.549
| 1.43075
| 0.4407
| 88.15
| -0.2152
| 0.0192
| 0.2344
| 1,045.8495
| 0.184801
| -349.923096
| -349.915473
| -349.914529
| -349.954706
| 31.468
|
CC1C2C=C3CCC3C12
|
CC1C2C=C3CCC3C12
| true
|
CC1C2CC3CCC3C12
|
C1=C2CCC2C2CC12
| 120.195
| 36.951
| 2.2185
| 0
| 0
|
91,852
| 3.6345
| 1.20089
| 1.1079
| 2.0096
| 78.67
| -0.2284
| 0.0391
| 0.2675
| 1,140.559
| 0.147547
| -401.892727
| -401.884523
| -401.883579
| -401.925054
| 32.534
|
OC1CN2CC2(C1)C#C
|
C#CC12CC(O)CN1C2
| false
|
CCC12CC(C)CC1C2
|
C1CC2CN2C1
| 123.155
| 33.7608
| -0.5614
| 2
| 1
|
117,870
| 2.25514
| 0.80773
| 0.6152
| 4.7093
| 84.22
| -0.2676
| -0.0397
| 0.228
| 1,754.5225
| 0.134709
| -417.971488
| -417.961251
| -417.960307
| -418.007899
| 34.801
|
COCC(N)C#CC#N
|
COCC(N)C#CC#N
| true
|
CCCCC(C)CCC
| 124.143
| 33.2404
| -0.51292
| 3
| 1
|
|
110,361
| 3.12435
| 1.08028
| 0.9608
| 2.4907
| 71.6
| -0.2446
| 0.0605
| 0.305
| 1,268.7953
| 0.15861
| -460.109566
| -460.100523
| -460.099579
| -460.143597
| 34.137
|
OCC1C2C1C(O)C2O
|
OCC1C2C(O)C(O)C12
| false
|
CCC1C2C(C)C(C)C12
|
C1CC2CC12
| 130.143
| 29.5694
| -1.4237
| 3
| 3
|
72,788
| 2.54497
| 1.81744
| 1.34991
| 1.4131
| 62.71
| -0.2412
| -0.0597
| 0.1815
| 933.3476
| 0.100055
| -473.78773
| -473.780027
| -473.779083
| -473.820178
| 28.193
|
OC12COC1=NCC2=O
|
O=C1CN=C2OCC12O
| false
|
CC1CCC2CCC12C
|
O=C1CN=C2OCC12
| 127.099
| 28.2108
| -1.2711
| 4
| 1
|
8,769
| 3.58963
| 1.21636
| 1.149
| 3.3117
| 67.11
| -0.2467
| -0.0263
| 0.2204
| 1,084.2777
| 0.126368
| -383.707183
| -383.697744
| -383.6968
| -383.741867
| 32.881
|
CC(C=O)C(O)C#C
|
C#CC(O)C(C)C=O
| false
|
CCC(C)C(C)CC
| 112.128
| 30.0678
| -0.1845
| 2
| 1
|
|
50,323
| 3.78454
| 1.26353
| 1.05835
| 3.6691
| 73.68
| -0.224
| -0.0234
| 0.2006
| 1,106.1815
| 0.125873
| -437.899611
| -437.892273
| -437.891328
| -437.931765
| 27.851
|
O=CN1CC2OC2C=C1
|
O=CN1C=CC2OC2C1
| false
|
CCC1CCC2CC2C1
|
C1=CC2OC2CN1
| 125.127
| 30.571
| -0.2605
| 2
| 0
|
69,950
| 3.53914
| 1.44198
| 1.24393
| 2.7859
| 77.29
| -0.2381
| 0.0616
| 0.2997
| 1,067.764
| 0.173097
| -403.120435
| -403.112786
| -403.111842
| -403.152399
| 30.515
|
CC12CC3COC3C1N2
|
CC12CC3COC3C1N2
| true
|
CC12CC3CCC3C1C2
|
C1OC2C1CC1NC12
| 125.171
| 33.1757
| 0.1356
| 2
| 1
|
13,322
| 5.2773
| 1.14199
| 1.02295
| 2.8419
| 68.43
| -0.2367
| -0.0347
| 0.2021
| 1,123.6124
| 0.129403
| -383.748521
| -383.740536
| -383.739592
| -383.782619
| 27.292
|
O=CCC1=CCOC1
|
O=CCC1=CCOC1
| true
|
CCCC1CCCC1
|
C1=CCOC1
| 112.128
| 29.583
| 0.532
| 2
| 0
|
129,958
| 3.1933
| 1.38133
| 0.99751
| 2.79
| 71.75
| -0.2019
| -0.0112
| 0.1907
| 1,120.3295
| 0.115084
| -450.115233
| -450.107485
| -450.106541
| -450.147641
| 29.459
|
NC1=CON=C1NC=N
|
N=CNc1nocc1N
| false
|
CCCC1CCCC1C
|
c1cnoc1
| 126.119
| 33.3218
| 0.27577
| 4
| 3
|
97,239
| 2.45824
| 1.51134
| 0.97324
| 4.6343
| 77.13
| -0.2479
| -0.0584
| 0.1896
| 1,209.4449
| 0.147255
| -439.110306
| -439.101432
| -439.100488
| -439.145226
| 31.665
|
CN=C1OCCCC1=O
|
CN=C1OCCCC1=O
| true
|
CCC1CCCCC1C
|
N=C1OCCCC1=O
| 127.143
| 33.552
| 0.3942
| 3
| 0
|
82,111
| 3.06874
| 1.2938
| 1.05962
| 1.6442
| 67.47
| -0.256
| 0.0624
| 0.3184
| 1,132.9979
| 0.135207
| -458.886737
| -458.878804
| -458.87786
| -458.919964
| 29.778
|
OC1C2OC2C1C1CO1
|
OC1C2OC2C1C1CO1
| true
|
CC1C2CC2C1C1CC1
|
C1OC1C1CC2OC21
| 128.127
| 27.8978
| -0.8567
| 3
| 1
|
104,633
| 2.50585
| 1.17845
| 0.95749
| 4.4617
| 83.44
| -0.2368
| 0.0297
| 0.2665
| 1,340.0114
| 0.181932
| -383.268813
| -383.258996
| -383.258051
| -383.303439
| 36.41
|
CNC1(CC(C)C1)C#N
|
CNC1(C#N)CC(C)C1
| false
|
CCC1(CC)CC(C)C1
|
C1CCC1
| 124.187
| 35.8017
| 0.89808
| 2
| 1
|
26,208
| 3.87714
| 1.12765
| 0.88682
| 1.636
| 77.39
| -0.1732
| 0.0454
| 0.2187
| 1,303.8436
| 0.147999
| -435.292342
| -435.282919
| -435.281975
| -435.326614
| 33.902
|
CN(C)C1=NC(N)=CO1
|
CN(C)c1nc(N)co1
| false
|
CC1CCC(C(C)C)C1
|
c1cocn1
| 127.147
| 35.2424
| 0.3228
| 4
| 1
|
125,847
| 3.14794
| 1.50608
| 1.11567
| 3.8256
| 71.28
| -0.2585
| -0.0003
| 0.2582
| 1,059.4135
| 0.125468
| -434.025718
| -434.017946
| -434.017002
| -434.058189
| 28.828
|
CC1C(O)C2=CN=NN12
|
CC1C(O)c2cnnn21
| false
|
CC1C(C)C2CCCC12
|
c1nnn2c1CC2
| 125.131
| 29.6928
| -0.1139
| 4
| 1
|
71,116
| 2.94052
| 1.91883
| 1.63986
| 1.2071
| 78.22
| -0.2234
| 0.0179
| 0.2413
| 910.5012
| 0.161502
| -385.902272
| -385.895455
| -385.894511
| -385.932779
| 29.435
|
CC12CC3C(O1)C3C=C2
|
CC12C=CC3C(C1)C3O2
| false
|
CC12CCC3C(C1)C3C2
|
C1=CC2C3CC1OC23
| 122.167
| 34.015
| 1.3498
| 1
| 0
|
100,067
| 4.23175
| 0.70235
| 0.69225
| 2.0846
| 83.82
| -0.237
| 0.0539
| 0.2909
| 1,733.7281
| 0.178378
| -424.203272
| -424.191733
| -424.190788
| -424.241197
| 40.601
|
CC#CCC(C)(O)CO
|
CC#CCC(C)(O)CO
| true
|
CCCCC(C)(C)CC
| 128.171
| 35.7766
| 0.1431
| 2
| 2
|
|
39,744
| 3.03129
| 1.64013
| 1.46201
| 0.3154
| 85.18
| -0.2368
| 0.0954
| 0.3322
| 1,006.7895
| 0.18531
| -349.923035
| -349.915926
| -349.914982
| -349.954153
| 30.214
|
C1CC11C2C3CCC1C23
|
C1CC2C3C1C3C21CC1
| false
|
C1CC2C3C1C3C21CC1
|
C1CC2C3C1C3C21CC1
| 120.195
| 34.861
| 2.0524
| 0
| 0
|
113,718
| 3.19426
| 0.8491
| 0.74919
| 0.8144
| 92.71
| -0.2537
| 0.0573
| 0.311
| 1,628.2843
| 0.203262
| -351.117034
| -351.106324
| -351.10538
| -351.153127
| 39.599
|
CCC1CC1C(C)C#C
|
C#CC(C)C1CC1CC
| false
|
CCC(C)C1CC1CC
|
C1CC1
| 122.211
| 39.885
| 2.3018
| 0
| 0
|
41,432
| 3.62122
| 1.8859
| 1.49417
| 1.3582
| 77.82
| -0.2302
| 0.1
| 0.3302
| 909.6679
| 0.16303
| -385.854664
| -385.848571
| -385.847626
| -385.884711
| 26.603
|
C1CC23OCC4C2C1C34
|
C1CC23OCC4C2C1C43
| false
|
C1CC23CCC4C2C1C43
|
C1CC23OCC4C2C1C43
| 122.167
| 31.877
| 1.0412
| 1
| 0
|
36,065
| 4.9213
| 1.19816
| 1.12486
| 1.4744
| 75.91
| -0.2173
| 0.0425
| 0.2598
| 1,083.937
| 0.122985
| -363.450385
| -363.442959
| -363.442014
| -363.482606
| 28.961
|
C#CCC12C3C4C(C13)N24
|
C#CCC12C3C4C(C31)N42
| false
|
CCCC12C3C4C3C1C42
|
C12C3C1N1C2C31
| 117.151
| 32.576
| 0.0745
| 1
| 0
|
62,271
| 3.26153
| 1.52691
| 1.31156
| 1.9493
| 80.66
| -0.2442
| 0.0487
| 0.2929
| 1,017.6675
| 0.147283
| -364.717099
| -364.709234
| -364.70829
| -364.749007
| 31.354
|
CC1(C#C)C2C3CC1N23
|
C#CC1(C)C2CC3C1N32
| false
|
CCC1(C)C2CC3C2C31
|
C1C2CC3C1N23
| 119.167
| 34.76
| 0.4646
| 1
| 0
|
110,701
| 2.39287
| 1.52022
| 1.3132
| 0.9697
| 83.75
| -0.2174
| 0.0219
| 0.2393
| 1,116.417
| 0.182703
| -387.074344
| -387.065589
| -387.064645
| -387.107533
| 33.651
|
COC1C2C=CC(C)C12
|
COC1C2C=CC(C)C21
| false
|
CCC1C2CCC(C)C12
|
C1=CC2CC2C1
| 124.183
| 36.081
| 1.4533
| 1
| 0
|
32,377
| 4.59624
| 0.8955
| 0.78635
| 5.1817
| 81.28
| -0.2449
| -0.0425
| 0.2024
| 1,426.3812
| 0.124984
| -400.79908
| -400.790762
| -400.789817
| -400.832798
| 29.992
|
CCC1=COC(=C1)C#N
|
CCc1coc(C#N)c1
| false
|
CCC1CCC(CC)C1
|
c1ccoc1
| 121.139
| 32.801
| 1.71368
| 2
| 0
|
32,020
| 3.91685
| 1.1807
| 0.91741
| 4.4046
| 69.76
| -0.2859
| -0.0826
| 0.2033
| 1,219.893
| 0.112592
| -454.014243
| -454.006154
| -454.005209
| -454.047863
| 28.587
|
CCC1=NC=NC(=O)O1
|
CCc1ncnc(=O)o1
| false
|
CCC1CCCC(C)C1
|
O=c1ncnco1
| 126.115
| 29.946
| -0.0078
| 4
| 0
|
115,139
| 3.0229
| 1.2928
| 0.94035
| 5.1715
| 66.16
| -0.2444
| -0.0754
| 0.169
| 1,181.6101
| 0.125349
| -475.069603
| -475.061368
| -475.060424
| -475.103011
| 30.173
|
OCC1CNC(=O)C1=O
|
O=C1NCC(CO)C1=O
| false
|
CCC1CCC(C)C1C
|
O=C1CCNC1=O
| 129.115
| 28.5925
| -1.7062
| 3
| 2
|
48,317
| 2.81685
| 1.52643
| 1.15677
| 1.5484
| 77.45
| -0.2473
| -0.0459
| 0.2014
| 1,061.0914
| 0.122163
| -400.664938
| -400.656669
| -400.655725
| -400.697685
| 31.133
|
O=CC1(C#C)C2CCN12
|
C#CC1(C=O)C2CCN21
| false
|
CCC1(CC)C2CCC21
|
C1CN2CC12
| 121.139
| 32.739
| -0.3548
| 2
| 0
|
132,779
| 2.30591
| 1.80092
| 1.01212
| 2.6711
| 69
| -0.2121
| 0.0051
| 0.2172
| 1,061.4639
| 0.100881
| -485.996481
| -485.98906
| -485.988116
| -486.028115
| 29.026
|
NC1=C(F)C(F)=CC=C1
|
Nc1cccc(F)c1F
| false
|
CC1CCCC(C)C1C
|
c1ccccc1
| 129.109
| 30.7704
| 1.547
| 1
| 1
|
63,107
| 2.20852
| 1.7054
| 1.21136
| 4.6956
| 77.9
| -0.2553
| -0.0056
| 0.2497
| 1,081.87
| 0.14634
| -401.923848
| -401.915079
| -401.914135
| -401.956834
| 33.03
|
CC1(C)C2COC12C#N
|
CC1(C)C2COC21C#N
| false
|
CCC12CCC1C2(C)C
|
C1OC2CC12
| 123.155
| 31.567
| 0.93498
| 2
| 0
|
28,429
| 2.99839
| 1.36407
| 0.94946
| 2.5761
| 89
| -0.201
| -0.0067
| 0.1943
| 1,251.0439
| 0.160025
| -382.148737
| -382.139724
| -382.138779
| -382.182405
| 34.096
|
CC1=CC=C(N)C(C)=N1
|
Cc1ccc(N)c(C)n1
| false
|
CC1CCC(C)C(C)C1
|
c1ccncc1
| 122.171
| 38.1234
| 1.28064
| 2
| 1
|
93,201
| 2.93037
| 1.32582
| 0.94201
| 4.5137
| 71.31
| -0.2342
| -0.0597
| 0.1744
| 1,188.8361
| 0.137362
| -455.173502
| -455.165175
| -455.164231
| -455.206607
| 31.476
|
OC1CNC(=N)C(=O)C1
|
N=C1NCC(O)CC1=O
| false
|
CC1CCC(C)C(C)C1
|
N=C1NCCCC1=O
| 128.131
| 31.3602
| -1.11303
| 3
| 3
|
126,502
| 2.9237
| 1.00381
| 0.79845
| 2.7019
| 85.73
| -0.221
| 0.0293
| 0.2503
| 1,499.1214
| 0.183331
| -383.310293
| -383.300455
| -383.299511
| -383.346453
| 35.028
|
CCCC1=C(C)C=NN1
|
CCCc1[nH]ncc1C
| false
|
CCCC1CCCC1C
|
c1cn[nH]c1
| 124.187
| 37.3197
| 1.67062
| 1
| 1
|
100,600
| 4.06566
| 0.78676
| 0.72781
| 1.4531
| 76.09
| -0.2251
| -0.0243
| 0.2008
| 1,607.8048
| 0.15712
| -456.364747
| -456.354321
| -456.353377
| -456.401286
| 35.89
|
CNC(C)C(=O)OC=N
|
CNC(C)C(=O)OC=N
| true
|
CCCC(C)C(C)CC
| 130.147
| 33.3974
| -0.25543
| 4
| 2
|
|
23,404
| 2.812
| 1.41544
| 1.3681
| 1.2057
| 74.73
| -0.2219
| 0.0091
| 0.231
| 1,033.6775
| 0.151219
| -435.200282
| -435.192748
| -435.191804
| -435.232206
| 29.835
|
ON=C1C2CNC1CN2
|
ON=C1C2CNC1CN2
| true
|
CCC1C2CCC1CC2
|
N=C1C2CNC1CN2
| 127.147
| 32.8029
| -1.2398
| 4
| 3
|
57,009
| 2.89273
| 1.21887
| 0.94015
| 2.8117
| 80.45
| -0.2454
| 0.0183
| 0.2637
| 1,251.282
| 0.161101
| -382.09096
| -382.082228
| -382.081284
| -382.12478
| 32.696
|
NC(C#N)C1CC=CC1
|
N#CC(N)C1CC=CC1
| false
|
CCC(C)C1CCCC1
|
C1=CCCC1
| 122.171
| 35.4524
| 0.80348
| 2
| 1
|
87,981
| 2.16365
| 1.50409
| 1.2783
| 1.2944
| 85.7
| -0.2475
| 0.0752
| 0.3228
| 1,162.4909
| 0.203881
| -388.268237
| -388.258449
| -388.257505
| -388.302044
| 38.342
|
CC1(C)CCC11CC1O
|
CC1(C)CCC12CC2O
| false
|
CC1CC12CCC2(C)C
|
C1CC2(C1)CC2
| 126.199
| 36.0718
| 1.5574
| 1
| 1
|
17,104
| 4.36852
| 1.48726
| 1.40983
| 0.2491
| 80.6
| -0.2122
| 0.0237
| 0.2359
| 1,000.0382
| 0.178784
| -311.844999
| -311.837644
| -311.8367
| -311.876683
| 29.138
|
CCC1=CC2CC1C2
|
CCC1=CC2CC1C2
| true
|
CCC1CC2CC1C2
|
C1=CC2CC1C2
| 108.184
| 34.588
| 2.3626
| 0
| 0
|
105,226
| 1.91369
| 1.45469
| 1.09377
| 2.2973
| 74.86
| -0.2535
| 0.0659
| 0.3194
| 1,236.9701
| 0.17939
| -461.337975
| -461.327442
| -461.326498
| -461.373151
| 38.752
|
CC(O)C1(CO)OC1C
|
CC(O)C1(CO)OC1C
| true
|
CCC1(C(C)C)CC1C
|
C1CO1
| 132.159
| 32.0446
| -0.483
| 3
| 2
|
10,890
| 3.07752
| 2.04255
| 1.56881
| 2.9617
| 61.41
| -0.2392
| -0.0179
| 0.2213
| 843.6081
| 0.117387
| -399.776583
| -399.76877
| -399.767826
| -399.808557
| 28.487
|
CC12CN1C(=O)C2O
|
CC12CN1C(=O)C2O
| true
|
CC1C(C)C2(C)CC12
|
O=C1CC2CN12
| 113.116
| 26.1248
| -1.0382
| 2
| 1
|
116,956
| 6.10099
| 0.47153
| 0.46072
| 1.6224
| 93.12
| -0.2409
| 0.0513
| 0.2922
| 2,470.6886
| 0.193285
| -367.165326
| -367.154718
| -367.153774
| -367.203442
| 37.178
|
CCCC#CCC1CN1
|
CCCC#CCC1CN1
| true
|
CCCCCCC1CC1
|
C1CN1
| 123.199
| 39.0917
| 1.1518
| 1
| 1
|
44,024
| 3.3926
| 1.80626
| 1.5572
| 2.6232
| 71.44
| -0.2347
| -0.0103
| 0.2244
| 865.6468
| 0.113427
| -416.630099
| -416.623819
| -416.622874
| -416.660559
| 25.857
|
N=C1OC23CC4C2NC134
|
N=C1OC23CC4C2NC143
| false
|
CC1CC23CC4C2CC143
|
N=C1OC23CC4C2NC143
| 122.127
| 29.3044
| -0.52323
| 3
| 2
|
112,610
| 2.95275
| 0.98218
| 0.91872
| 2.1663
| 74.71
| -0.2508
| 0.0601
| 0.3108
| 1,380.8674
| 0.181123
| -461.346282
| -461.336464
| -461.335519
| -461.381257
| 36.586
|
CC1(CO)CC(CO)O1
|
CC1(CO)CC(CO)O1
| true
|
CCC1CC(C)(CC)C1
|
C1COC1
| 132.159
| 32.0666
| -0.4814
| 3
| 2
|
28,191
| 5.38147
| 1.29436
| 1.0434
| 2.7179
| 65.29
| -0.1857
| 0.0173
| 0.203
| 1,034.637
| 0.090923
| -452.76925
| -452.761917
| -452.760973
| -452.801848
| 26.835
|
OC1=CC2=C(N1)OC=N2
|
Oc1cc2ncoc2[nH]1
| false
|
CC1CC2CCCC2C1
|
c1cc2ncoc2[nH]1
| 124.099
| 30.0245
| 0.8615
| 3
| 2
|
36,028
| 1.93812
| 1.40004
| 0.96165
| 4.4711
| 76.02
| -0.3174
| 0.0159
| 0.3333
| 1,237.9791
| 0.135563
| -380.891306
| -380.882322
| -380.881378
| -380.925807
| 32.375
|
N#CCC1(CC#N)CC1
|
N#CCC1(CC#N)CC1
| true
|
CCCC1(CCC)CC1
|
C1CC1
| 120.155
| 32.127
| 1.59396
| 2
| 0
|
31,605
| 2.81707
| 1.16332
| 0.88576
| 1.9281
| 83.85
| -0.1773
| 0.0447
| 0.222
| 1,352.9224
| 0.170325
| -403.18378
| -403.173868
| -403.172923
| -403.218836
| 35.96
|
CCC1=CC(O)=CN1C
|
CCc1cc(O)cn1C
| false
|
CCC1CC(C)CC1C
|
c1cc[nH]c1
| 125.171
| 36.4558
| 1.2931
| 2
| 1
|
101,769
| 3.7909
| 0.67255
| 0.6077
| 2.7445
| 76.73
| -0.2442
| 0.0566
| 0.3008
| 1,833.5057
| 0.1814
| -457.582285
| -457.571226
| -457.570281
| -457.619922
| 39.238
|
CC(CO)CNC(N)=O
|
CC(CO)CNC(N)=O
| true
|
CCC(C)CCC(C)C
| 132.163
| 33.8359
| -0.7169
| 2
| 3
|
|
52,886
| 1.94982
| 1.20576
| 0.84601
| 4.5922
| 87.41
| -0.2474
| 0.0173
| 0.2647
| 1,426.9159
| 0.145287
| -364.797937
| -364.787751
| -364.786807
| -364.834516
| 35.485
|
CC#CC1(CC1C)C#N
|
CC#CC1(C#N)CC1C
| false
|
CCCC1(CC)CC1C
|
C1CC1
| 119.167
| 35.277
| 1.55948
| 1
| 0
|
34,276
| 3.92462
| 1.55881
| 1.24804
| 3.313
| 72.01
| -0.2645
| -0.0713
| 0.1933
| 944.6133
| 0.101942
| -395.633247
| -395.626647
| -395.625703
| -395.66412
| 25.873
|
N#CC12CN=C3CC1N23
|
N#CC12CN=C3CC1N32
| false
|
CCC12CCC3CC1C32
|
C1N=C2CC3C1N23
| 119.127
| 30.89
| -0.25122
| 3
| 0
|
56,557
| 2.83201
| 1.14403
| 0.846
| 3.5362
| 74.63
| -0.2412
| 0.0126
| 0.2539
| 1,318.8978
| 0.144927
| -439.083329
| -439.073128
| -439.072184
| -439.119088
| 37.333
|
CC(C(O)C#C)C(N)=O
|
C#CC(O)C(C)C(N)=O
| false
|
CCC(C)C(C)C(C)C
| 127.143
| 33.1982
| -0.8981
| 2
| 2
|
|
43,424
| 3.09274
| 1.49664
| 1.00857
| 1.854
| 70.6
| -0.2764
| -0.1169
| 0.1595
| 1,064.3416
| 0.090921
| -452.807677
| -452.800476
| -452.799531
| -452.839828
| 26.807
|
N=C1NC(=O)C=CC1=O
|
N=C1NC(=O)C=CC1=O
| true
|
CC1CCC(C)C(C)C1
|
N=C1NC(=O)C=CC1=O
| 124.099
| 30.0164
| -0.78123
| 3
| 2
|
112,349
| 2.33959
| 1.50867
| 0.96077
| 4.493
| 76.25
| -0.2185
| -0.0081
| 0.2104
| 1,204.3716
| 0.13656
| -455.166999
| -455.158356
| -455.157412
| -455.200412
| 32.155
|
COC1OC(=N)C=C1N
|
COC1OC(=N)C=C1N
| true
|
CCC1CC(C)CC1C
|
N=C1C=CCO1
| 128.131
| 31.8791
| -0.19103
| 4
| 2
|
103,122
| 2.00967
| 1.27591
| 0.96062
| 4.7443
| 74.35
| -0.2336
| -0.012
| 0.2216
| 1,295.8186
| 0.156178
| -460.152923
| -460.142808
| -460.141864
| -460.187949
| 36.541
|
CC1C(C=O)C1(O)CO
|
CC1C(C=O)C1(O)CO
| true
|
CCC1C(C)C1(C)CC
|
C1CC1
| 130.143
| 30.7536
| -0.8254
| 3
| 2
|
25,582
| 3.81966
| 1.14048
| 0.93588
| 4.0028
| 71.27
| -0.2208
| 0.0066
| 0.2273
| 1,203.2902
| 0.127376
| -434.133285
| -434.125397
| -434.124453
| -434.16629
| 28.707
|
O=CNCC1=CN=CN1
|
O=CNCc1cnc[nH]1
| false
|
CCCCC1CCCC1
|
c1c[nH]cn1
| 125.131
| 31.4914
| -0.3443
| 2
| 2
|
20,976
| 4.69812
| 1.6831
| 1.26582
| 1.5492
| 67.71
| -0.1939
| 0.0213
| 0.2152
| 941.2143
| 0.132438
| -376.121175
| -376.113298
| -376.112354
| -376.153567
| 27.863
|
CN(C)C1=NNC=N1
|
CN(C)c1nc[nH]n1
| false
|
CC(C)C1CCCC1
|
c1nc[nH]n1
| 112.136
| 30.7097
| -0.1293
| 3
| 1
|
118,359
| 2.92861
| 0.93847
| 0.77567
| 2.7197
| 76.49
| -0.2496
| -0.036
| 0.2136
| 1,511.1087
| 0.168637
| -440.244205
| -440.234012
| -440.233067
| -440.28086
| 35.015
|
COCC(C=O)C1CN1
|
COCC(C=O)C1CN1
| true
|
CCCC(CC)C1CC1
|
C1CN1
| 129.159
| 33.2207
| -0.5803
| 3
| 1
|
61,077
| 3.44917
| 1.06455
| 0.88053
| 2.8099
| 72.22
| -0.253
| -0.0337
| 0.2193
| 1,315.7952
| 0.158853
| -460.177239
| -460.168373
| -460.167429
| -460.211743
| 32.288
|
OC(C=O)C1CCCO1
|
O=CC(O)C1CCCO1
| false
|
CCC(C)C1CCCC1
|
C1CCOC1
| 130.143
| 31.0448
| -0.2748
| 3
| 1
|
110,264
| 2.18098
| 1.44773
| 1.00907
| 1.151
| 87.67
| -0.2427
| 0.0963
| 0.339
| 1,301.1732
| 0.204891
| -388.228838
| -388.219182
| -388.218237
| -388.263044
| 36.526
|
COC1C2C(C)C1C2C
|
COC1C2C(C)C1C2C
| true
|
CCC1C2C(C)C1C2C
|
C1C2CC1C2
| 126.199
| 36.105
| 1.5332
| 1
| 0
|
53,655
| 3.79878
| 0.54592
| 0.49799
| 2.7527
| 89.82
| -0.2428
| -0.0211
| 0.2217
| 2,216.0354
| 0.178543
| -387.084423
| -387.072867
| -387.071923
| -387.124435
| 38.557
|
CC#CCCC(C)C=O
|
CC#CCCC(C)C=O
| true
|
CCCCCC(C)CC
| 124.183
| 37.912
| 1.6249
| 1
| 0
|
|
128,301
| 5.5324
| 1.04149
| 0.89763
| 1.7702
| 82.5
| -0.1835
| 0.0376
| 0.2211
| 1,305.222
| 0.14992
| -398.10758
| -398.099286
| -398.098342
| -398.141142
| 30.343
|
CNC1=NN2CCC2=C1
|
CNc1cc2n(n1)CC2
| false
|
CCC1CC2CCC2C1
|
c1cc2n(n1)CC2
| 123.159
| 35.4777
| 0.4809
| 3
| 1
|
54,622
| 3.79778
| 1.04756
| 0.82946
| 5.6705
| 74.58
| -0.2459
| -0.0743
| 0.1716
| 1,305.8557
| 0.124194
| -437.960237
| -437.951407
| -437.950463
| -437.995116
| 31.21
|
NC(=O)C1=CC(=O)CC1
|
NC(=O)C1=CC(=O)CC1
| true
|
CC1CCC(C(C)C)C1
|
O=C1C=CCC1
| 125.127
| 31.5184
| -0.239
| 2
| 1
|
123,986
| 3.87038
| 1.71299
| 1.19613
| 0.9732
| 63.52
| -0.2439
| -0.0182
| 0.2257
| 925.8996
| 0.093748
| -448.932643
| -448.926461
| -448.925516
| -448.963407
| 23.579
|
C1N=COC2=NNN=C12
|
C1=NCc2n[nH]nc2O1
| false
|
C1CCC2CCCC2C1
|
C1=NCc2n[nH]nc2O1
| 124.103
| 29.2067
| -0.2746
| 4
| 1
|
100,227
| 2.00617
| 1.28819
| 1.18905
| 4.7031
| 77.78
| -0.2751
| 0.0185
| 0.2936
| 1,200.1802
| 0.143501
| -401.917904
| -401.907493
| -401.906549
| -401.95334
| 37.006
|
COC(C)(CC#N)C#C
|
C#CC(C)(CC#N)OC
| false
|
CCCC(C)(CC)CC
| 123.155
| 34.477
| 0.93838
| 2
| 0
|
|
22,686
| 1.94329
| 1.61318
| 1.12942
| 8.0521
| 78.03
| -0.1261
| 0.0202
| 0.1463
| 1,145.183
| 0.157672
| -456.202959
| -456.193877
| -456.192932
| -456.237112
| 34.05
|
OCC(CC1C[NH2+]1)=N[O-]
|
[O-]N=C(CO)CC1C[NH2+]1
| false
|
CCC(CC)CC1CC1
|
C1C[NH2+]1
| 130.147
| 33.0852
| -1.7468
| 3
| 2
|
34,475
| 1.9168
| 1.76815
| 0.93049
| 3.1841
| 81.49
| -0.2535
| -0.0771
| 0.1764
| 1,168.985
| 0.100151
| -399.535356
| -399.526936
| -399.525992
| -399.570128
| 29.347
|
C#CC1=C(COC1)C#N
|
C#CC1=C(C#N)COC1
| false
|
CCC1CCCC1CC
|
C1=CCOC1
| 119.123
| 32.291
| 0.46998
| 2
| 0
|
123,754
| 5.05692
| 1.05302
| 0.9414
| 3.6055
| 66.5
| -0.2474
| -0.0685
| 0.1789
| 1,204.8189
| 0.113785
| -450.041757
| -450.034452
| -450.033507
| -450.074952
| 26.285
|
C1CC(N1)C1=NON=N1
|
C1CC(c2nnon2)N1
| false
|
C1CCC(C2CCC2)C1
|
C1CC(c2nnon2)N1
| 126.119
| 27.4537
| -0.501
| 5
| 1
|
70,455
| 3.38249
| 1.00142
| 0.89751
| 0.9849
| 88.59
| -0.2426
| 0.0593
| 0.3019
| 1,381.5452
| 0.18117
| -349.899558
| -349.890267
| -349.889323
| -349.933608
| 35.71
|
CC12CC1CC2CC#C
|
C#CCC1CC2CC12C
| false
|
CCCC1CC2CC12C
|
C1CC2CC12
| 120.195
| 37.771
| 2.0558
| 0
| 0
|
115,885
| 2.46367
| 1.44312
| 1.09229
| 1.8239
| 82.07
| -0.2274
| 0.0803
| 0.3076
| 1,213.7769
| 0.194193
| -404.327367
| -404.318152
| -404.317208
| -404.361179
| 34.972
|
COC1CCN2CC12C
|
COC1CCN2CC12C
| true
|
CCC1CCC2CC12C
|
C1CC2CN2C1
| 127.187
| 35.392
| 0.4794
| 2
| 0
|
85,264
| 2.82049
| 1.51734
| 1.10975
| 3.0804
| 69.7
| -0.2571
| 0.0041
| 0.2612
| 1,105.5985
| 0.135122
| -458.998593
| -458.990466
| -458.989522
| -459.031475
| 30.565
|
CC1OC(=O)C2(CC2)O1
|
CC1OC(=O)C2(CC2)O1
| true
|
CC1CC(C)C2(CC2)C1
|
O=C1OCOC12CC2
| 128.127
| 28.604
| 0.4384
| 3
| 0
|
90,025
| 2.65791
| 1.38448
| 1.09951
| 0.6969
| 78.15
| -0.2445
| 0.0643
| 0.3087
| 1,184.2747
| 0.181911
| -424.199984
| -424.191063
| -424.190119
| -424.233495
| 34.478
|
CC1CC2(C1)OCC2O
|
CC1CC2(C1)OCC2O
| true
|
CC1CC2(CCC2C)C1
|
C1CC2(C1)CCO2
| 128.171
| 33.0878
| 0.5462
| 2
| 1
|
7,747
| 3.41796
| 1.90585
| 1.24668
| 3.4189
| 68
| -0.2074
| 0.0189
| 0.2262
| 946.9006
| 0.132394
| -379.986673
| -379.978914
| -379.977969
| -380.019012
| 28.474
|
CC1=CCNC(=O)N1
|
CC1=CCNC(=O)N1
| true
|
CC1CCCC(C)C1
|
O=C1NC=CCN1
| 112.132
| 30.2914
| 0.203
| 1
| 2
|
12,569
| 2.85505
| 1.72938
| 1.18993
| 1.4605
| 77.2
| -0.2568
| 0.0741
| 0.331
| 1,071.3718
| 0.202835
| -350.221917
| -350.21366
| -350.212716
| -350.254312
| 32.265
|
OC1CCCCCC1
|
OC1CCCCCC1
| true
|
CC1CCCCCC1
|
C1CCCCCC1
| 114.188
| 33.7088
| 1.7015
| 1
| 1
|
100,466
| 3.47334
| 0.6188
| 0.5802
| 0.9626
| 93.37
| -0.2404
| 0.0471
| 0.2875
| 2,078.6302
| 0.201923
| -388.261787
| -388.249975
| -388.249031
| -388.300734
| 41.071
|
COC(C)C#CC(C)C
|
COC(C)C#CC(C)C
| true
|
CCC(C)CCC(C)C
| 126.199
| 39.085
| 1.6807
| 1
| 0
|
|
10,808
| 5.25743
| 1.52995
| 1.21821
| 4.6334
| 65.1
| -0.2198
| 0.0038
| 0.2236
| 956.1229
| 0.119915
| -399.85579
| -399.848363
| -399.847419
| -399.887684
| 27.063
|
CC1=CNC(=O)OC1
|
CC1=CNC(=O)OC1
| true
|
CC1CCC(C)CC1
|
O=C1NC=CCO1
| 113.116
| 28.2407
| 0.63
| 2
| 1
|
115,161
| 2.42566
| 1.32029
| 1.04677
| 2.1939
| 74.58
| -0.2324
| -0.0323
| 0.2001
| 1,225.2063
| 0.1709
| -440.303254
| -440.294086
| -440.293142
| -440.337253
| 34.45
|
CCC1NCC(=O)C1O
|
CCC1NCC(=O)C1O
| true
|
CCC1CCC(C)C1C
|
O=C1CCNC1
| 129.159
| 33.0955
| -0.7018
| 3
| 2
|
34,252
| 4.25661
| 1.2983
| 1.17965
| 0.905
| 79.18
| -0.2391
| 0.0342
| 0.2733
| 1,056.6205
| 0.136801
| -384.628929
| -384.621752
| -384.620808
| -384.660286
| 29.097
|
C#CC12CC3OCC1C23
|
C#CC12CC3OCC1C32
| false
|
CCC12CC3CCC1C32
|
C1OC2CC3C1C23
| 120.151
| 32.603
| 0.6545
| 1
| 0
|
8,018
| 3.45411
| 2.043
| 1.59541
| 3.7854
| 68.13
| -0.2376
| -0.0008
| 0.2367
| 848.3384
| 0.142373
| -363.861603
| -363.854349
| -363.853405
| -363.892844
| 27.951
|
CC12CCN1C(=O)C2
|
CC12CCN1C(=O)C2
| true
|
CC1CC2(C)CCC12
|
O=C1CC2CCN12
| 111.144
| 29.352
| 0.3811
| 1
| 0
|
51,387
| 3.29126
| 1.09687
| 1.02648
| 3.0349
| 69.78
| -0.2515
| -0.0421
| 0.2094
| 1,181.7666
| 0.12278
| -437.854574
| -437.846427
| -437.845482
| -437.88857
| 29.464
|
O=CCC1C2N1CC2=O
|
O=CCC1C2C(=O)CN12
| false
|
CCCC1C2CC(C)C12
|
O=C1CN2CC12
| 125.127
| 29.97
| -0.7891
| 3
| 0
|
87,628
| 2.53598
| 1.46542
| 1.11821
| 1.9984
| 78.14
| -0.236
| 0.0088
| 0.2448
| 1,151.9998
| 0.158223
| -423.019588
| -423.010764
| -423.00982
| -423.053098
| 33.401
|
CC1OC11C=CCC1O
|
CC1OC12C=CCC2O
| false
|
CC1CCCC12CC2C
|
C1=CC2(CC1)CO2
| 126.155
| 33.0418
| 0.4647
| 2
| 1
|
128,468
| 3.82288
| 1.04108
| 0.86683
| 3.9326
| 70.63
| -0.2649
| -0.036
| 0.2289
| 1,317.3163
| 0.134166
| -455.112106
| -455.103185
| -455.102241
| -455.146697
| 31.389
|
COC(C)C1=CON=N1
|
COC(C)c1conn1
| false
|
CCC(C)C1CCCC1
|
c1conn1
| 128.131
| 29.722
| 0.777
| 4
| 0
|
76,128
| 3.11096
| 1.35127
| 1.13568
| 3.761
| 80.12
| -0.2278
| 0.0153
| 0.2431
| 1,130.4335
| 0.158332
| -382.042303
| -382.033289
| -382.032345
| -382.075678
| 33.711
|
CN1C(C#N)C2CC12C
|
CN1C(C#N)C2CC21C
| false
|
CCC1C(C)C2(C)CC12
|
C1NC2CC12
| 122.171
| 33.676
| 0.60258
| 2
| 0
|
112,391
| 2.20939
| 1.49275
| 0.95328
| 2.0122
| 72.07
| -0.2316
| 0.001
| 0.2325
| 1,207.4617
| 0.138682
| -451.377613
| -451.36908
| -451.368136
| -451.411084
| 31.879
|
NCC1NC(=N)NC1=O
|
N=C1NC(=O)C(CN)N1
| false
|
CCC1CC(C)CC1C
|
N=C1NCC(=O)N1
| 128.135
| 31.8475
| -2.03213
| 3
| 4
|
116,110
| 2.47966
| 1.29917
| 0.89735
| 2.7403
| 77.02
| -0.261
| 0.0165
| 0.2775
| 1,300.0523
| 0.172533
| -440.307703
| -440.298993
| -440.298049
| -440.341404
| 33.066
|
OCC1CCCC(=N)O1
|
N=C1CCCC(CO)O1
| false
|
CCC1CCCC(C)C1
|
N=C1CCCCO1
| 129.159
| 33.5365
| 0.52507
| 3
| 2
|
59,946
| 2.73299
| 0.98672
| 0.88333
| 5.8217
| 79.39
| -0.2464
| 0.0397
| 0.2861
| 1,414.6875
| 0.180662
| -420.418703
| -420.407957
| -420.407013
| -420.454136
| 39.796
|
CC(O)CC(C)(N)C#N
|
CC(O)CC(C)(N)C#N
| true
|
CCC(C)(C)CC(C)C
| 128.175
| 34.5032
| -0.00172
| 3
| 2
|
|
80,801
| 1.92489
| 1.69762
| 1.20226
| 2.0259
| 83.28
| -0.239
| 0.0158
| 0.2548
| 1,144.4111
| 0.156675
| -385.792933
| -385.783926
| -385.782982
| -385.826155
| 34.699
|
CC1C2OC1(C#C)C2C
|
C#CC12OC(C1C)C2C
| false
|
CCC12CC(C1C)C2C
|
C1C2CC1O2
| 122.167
| 34.765
| 1.043
| 1
| 0
|
4,227
| 5.02314
| 1.46124
| 1.43864
| 2.0437
| 39.74
| -0.2805
| 0.0665
| 0.347
| 827.7717
| 0.085733
| -492.022084
| -492.014746
| -492.013802
| -492.054335
| 24.942
|
OCCC(F)(F)F
|
OCCC(F)(F)F
| true
|
CCCC(C)(C)C
| 114.066
| 17.7578
| 0.9311
| 1
| 1
|
|
57,089
| 2.95796
| 1.19541
| 0.92051
| 3.5946
| 77.46
| -0.2541
| 0.001
| 0.2551
| 1,255.1277
| 0.148241
| -401.968474
| -401.959765
| -401.958821
| -402.002443
| 32.04
|
OC(C#N)C1CCC=C1
|
N#CC(O)C1C=CCC1
| false
|
CCC(C)C1CCCC1
|
C1=CCCC1
| 123.155
| 33.4838
| 0.83708
| 2
| 1
|
77,495
| 1.93299
| 1.69064
| 1.26758
| 2.3982
| 79.18
| -0.2427
| 0.0684
| 0.3111
| 1,134.4948
| 0.180205
| -424.184851
| -424.175048
| -424.174104
| -424.218477
| 37.572
|
CC12CC(C)(C1O)C2O
|
CC12CC(C)(C1O)C2O
| true
|
CC1C2(C)CC1(C)C2C
|
C1C2CC1C2
| 128.171
| 32.8446
| 0.1381
| 2
| 2
|
84,495
| 2.88231
| 1.33528
| 1.09677
| 0.1799
| 91.84
| -0.218
| 0.0261
| 0.2442
| 1,229.3589
| 0.206148
| -351.160488
| -351.151523
| -351.150579
| -351.19355
| 36.008
|
CC1C=CC2(CC2)C1C
|
CC1C=CC2(CC2)C1C
| true
|
CC1CCC2(CC2)C1C
|
C1=CC2(CC1)CC2
| 122.211
| 39.135
| 2.6086
| 0
| 0
|
113,629
| 3.77819
| 0.89154
| 0.84977
| 1.6902
| 83.95
| -0.2357
| -0.0676
| 0.168
| 1,430.6868
| 0.144859
| -401.894811
| -401.885219
| -401.884275
| -401.929894
| 34.504
|
CCN1CC1C(=O)C#C
|
C#CC(=O)C1CN1CC
| false
|
CCC(C)C1CC1CC
|
C1CN1
| 123.155
| 34.875
| -0.1072
| 2
| 0
|
41,701
| 3.32348
| 1.78259
| 1.76363
| 1.4839
| 77.51
| -0.2343
| 0.0154
| 0.2497
| 877.2536
| 0.164265
| -385.899177
| -385.893183
| -385.892239
| -385.92908
| 26.505
|
C1OC2C3CC1C2C=C3
|
C1=CC2C3COC2C1C3
| false
|
C1CC2C3CCC2C1C3
|
C1=CC2C3COC2C1C3
| 122.167
| 33.967
| 1.2073
| 1
| 0
|
128,452
| 4.8596
| 1.07392
| 0.88446
| 3.0525
| 58.15
| -0.309
| -0.0949
| 0.2141
| 1,204.0549
| 0.075861
| -505.902643
| -505.894738
| -505.893794
| -505.936402
| 26.377
|
COC(=O)C1=NON=N1
|
COC(=O)c1nnon1
| false
|
CCC(C)C1CCCC1
|
c1nnon1
| 129.075
| 23.4325
| -0.7488
| 6
| 0
|
4,883
| 4.84549
| 1.48055
| 1.17896
| 4.158
| 66.26
| -0.1744
| 0.0476
| 0.2221
| 993.2834
| 0.119672
| -395.991719
| -395.983833
| -395.982889
| -396.024107
| 28.666
|
CNC1=CNC(=N)O1
|
CNc1c[nH]c(=N)o1
| false
|
CCC1CCC(C)C1
|
N=c1[nH]cco1
| 113.12
| 28.4601
| 0.12887
| 3
| 3
|
123,170
| 7.93001
| 0.44155
| 0.43303
| 0.8831
| 88.53
| -0.2313
| 0.0893
| 0.3206
| 2,566.374
| 0.215874
| -405.5059
| -405.49504
| -405.494096
| -405.543396
| 37.933
|
COCCCCN1CC1
|
COCCCCN1CC1
| true
|
CCCCCCC1CC1
|
C1CN1
| 129.203
| 37.55
| 0.7286
| 2
| 0
|
67,321
| 3.24955
| 1.4763
| 1.23981
| 4.9003
| 70.51
| -0.2707
| 0.0047
| 0.2754
| 998.2204
| 0.112681
| -416.718101
| -416.710822
| -416.709877
| -416.749762
| 28.11
|
OC12C3CC1N3C2C#N
|
N#CC1N2C3CC2C13O
| false
|
CCC1C2C3CC2C13C
|
C1C2C3CN2C13
| 122.127
| 28.3828
| -0.92022
| 3
| 1
|
10,073
| 3.42501
| 1.24877
| 0.97967
| 1.6774
| 70.18
| -0.2509
| 0.0454
| 0.2963
| 1,184.634
| 0.150725
| -384.889961
| -384.880307
| -384.879363
| -384.924869
| 33.995
|
COC(CO)CC#C
|
C#CCC(CO)OC
| false
|
CCCC(CC)CC
| 114.144
| 31.3328
| 0.017
| 2
| 1
|
|
60,067
| 2.95541
| 0.99602
| 0.94143
| 2.1216
| 74.85
| -0.2429
| 0.0624
| 0.3053
| 1,371.6382
| 0.17989
| -461.33791
| -461.327739
| -461.326794
| -461.373435
| 37.323
|
CC(O)CC1(O)COC1
|
CC(O)CC1(O)COC1
| true
|
CC(C)CC1(C)CCC1
|
C1COC1
| 132.159
| 32.0666
| -0.4814
| 3
| 2
|
115,018
| 2.39984
| 1.43484
| 1.04081
| 2.2205
| 80.63
| -0.2264
| 0.0219
| 0.2483
| 1,193.3431
| 0.171865
| -403.123877
| -403.115238
| -403.114294
| -403.157363
| 33.126
|
OCC1CC=CC11CN1
|
OCC1CC=CC12CN2
| false
|
CCC1CCCC12CC2
|
C1=CC2(CC1)CN2
| 125.171
| 35.0665
| -0.1032
| 2
| 2
|
101,136
| 3.52377
| 1.00145
| 0.93121
| 3.5496
| 74.93
| -0.2493
| 0.0552
| 0.3045
| 1,326.5483
| 0.17101
| -440.232633
| -440.223612
| -440.222668
| -440.266707
| 34.191
|
OCC(O)C12CCC1N2
|
OCC(O)C12CCC1N2
| true
|
CCC(C)C12CCC1C2
|
C1CC2NC12
| 129.159
| 31.9813
| -1.156
| 3
| 3
|
90,795
| 2.53049
| 2.03191
| 1.45887
| 3.5717
| 71.31
| -0.2143
| -0.0072
| 0.2071
| 926.2465
| 0.137287
| -417.97549
| -417.968241
| -417.967297
| -418.007127
| 28.254
|
CN1CC2C3C1C(=O)N23
|
CN1CC2C3C1C(=O)N23
| true
|
CC1CC2C3C(C)C1C23
|
O=C1C2NCC3C2N13
| 124.143
| 30.84
| -1.1066
| 2
| 0
|
82,056
| 2.74365
| 1.46441
| 1.242
| 2.9556
| 74.18
| -0.2427
| 0.0597
| 0.3023
| 1,071.582
| 0.159516
| -422.965547
| -422.957462
| -422.956518
| -422.998332
| 31.141
|
OC1C2CC2C11COC1
|
OC1C2CC2C12COC2
| false
|
CC1C2CC2C12CCC2
|
C1C2CC3(COC3)C12
| 126.155
| 30.8558
| 0.0136
| 2
| 1
|
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