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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
71,311
| 3.37923
| 1.51327
| 1.20757
| 4.3458
| 77.58
| -0.2531
| 0.0081
| 0.2612
| 1,026.4611
| 0.136129
| -380.791297
| -380.783736
| -380.782792
| -380.823101
| 29.447
|
CC12CC3C1C(C#N)N23
|
CC12CC3C1C(C#N)N32
| false
|
CCC1C2C3CC2(C)C13
|
C1C2C3CN2C13
| 120.155
| 31.54
| 0.35498
| 2
| 0
|
51,097
| 4.27576
| 1.04899
| 1.00847
| 3.023
| 72.38
| -0.2432
| 0.0014
| 0.2446
| 1,208.6135
| 0.149
| -439.06828
| -439.060587
| -439.059643
| -439.101649
| 29.154
|
O=COC12CN(C1)CC2
|
O=COC12CCN(C1)C2
| false
|
CCCC12CCC(C1)C2
|
C1CN2CC1C2
| 127.143
| 30.937
| -0.3825
| 3
| 0
|
131,551
| 3.1159
| 1.58116
| 1.09688
| 2.7165
| 67.07
| -0.2287
| -0.0084
| 0.2203
| 1,030.4949
| 0.115182
| -453.923926
| -453.916852
| -453.915908
| -453.955548
| 27.402
|
OC1CNC2=NOC=C12
|
OC1CNc2nocc21
| false
|
CC1CCC2CCCC12
|
c1onc2c1CCN2
| 126.115
| 29.9525
| 0.1335
| 4
| 2
|
41,866
| 3.18171
| 1.45937
| 1.06049
| 0.1471
| 89.91
| -0.2233
| 0.0294
| 0.2526
| 1,167.8181
| 0.185946
| -349.991554
| -349.983907
| -349.982963
| -350.023879
| 30.684
|
C1CC2CC=CCC2=C1
|
C1=CCC2CCC=C2C1
| false
|
C1CCC2CCCC2C1
|
C1=CCC2CCC=C2C1
| 120.195
| 39.181
| 2.6728
| 0
| 0
|
94,821
| 3.77732
| 1.11228
| 0.96994
| 1.9228
| 86.11
| -0.2406
| 0.0089
| 0.2495
| 1,290.9325
| 0.18335
| -387.095823
| -387.087432
| -387.086488
| -387.128649
| 33.233
|
CC1CCC2(CO2)C=C1
|
CC1C=CC2(CC1)CO2
| false
|
CC1CCC2(CC1)CC2
|
C1=CC2(CCC1)CO2
| 124.183
| 36.221
| 1.7415
| 1
| 0
|
36,173
| 3.67295
| 1.22215
| 1.10797
| 3.5076
| 72.39
| -0.2495
| 0.0297
| 0.2792
| 1,097.4132
| 0.124277
| -400.667675
| -400.66036
| -400.659416
| -400.700013
| 27.94
|
N#CCC12CC3C1OC23
|
N#CCC12CC3C1OC32
| false
|
CCCC12CC3C1CC32
|
C1C2C3OC2C13
| 121.139
| 29.431
| 0.68738
| 2
| 0
|
86,970
| 2.46025
| 1.44472
| 1.19284
| 3.4383
| 77.38
| -0.2612
| 0.0038
| 0.2649
| 1,117.9544
| 0.148159
| -401.970863
| -401.962464
| -401.96152
| -402.00393
| 31.598
|
CC1OC(CC=C1)C#N
|
CC1C=CCC(C#N)O1
| false
|
CCC1CCCC(C)C1
|
C1=CCOCC1
| 123.155
| 33.705
| 1.24358
| 2
| 0
|
108,561
| 3.16687
| 1.36746
| 1.19156
| 1.6785
| 81.04
| -0.2525
| 0.0805
| 0.333
| 1,120.4694
| 0.184916
| -387.069934
| -387.062102
| -387.061158
| -387.102078
| 31.73
|
OCC12CCC3CC1C23
|
OCC12CCC3CC1C32
| false
|
CCC12CCC3CC1C32
|
C1CC2C3CC1C23
| 124.183
| 33.8398
| 1.0248
| 1
| 1
|
124,853
| 3.58085
| 1.13691
| 1.0496
| 3.2568
| 76.8
| -0.2512
| -0.0093
| 0.2419
| 1,198.7475
| 0.147981
| -401.932638
| -401.924541
| -401.923596
| -401.966035
| 30.638
|
CC1(CC1)C1=CON=C1
|
CC1(c2cnoc2)CC1
| false
|
CC1(C2CCCC2)CC1
|
c1nocc1C1CC1
| 123.155
| 33.089
| 1.7261
| 2
| 0
|
13,971
| 5.70456
| 1.11452
| 1.03032
| 1.8227
| 76.78
| -0.2199
| 0.0248
| 0.2447
| 1,179.2062
| 0.129139
| -346.535435
| -346.527391
| -346.526447
| -346.569475
| 28.651
|
CC#CC12CC1CO2
|
CC#CC12CC1CO2
| true
|
CCCC12CCC1C2
|
C1OC2CC12
| 108.14
| 30.24
| 0.7986
| 1
| 0
|
23,908
| 4.58853
| 0.9657
| 0.94425
| 2.8113
| 51.84
| -0.2742
| 0.0743
| 0.3485
| 1,239.3326
| 0.113487
| -531.303127
| -531.294457
| -531.293513
| -531.337752
| 29.387
|
CCOCC(F)(F)F
|
CCOCC(F)(F)F
| true
|
CCCCC(C)(C)C
| 128.093
| 22.548
| 1.5852
| 1
| 0
|
|
75,445
| 2.4693
| 1.31793
| 0.92883
| 3.7462
| 83.67
| -0.2382
| 0.0189
| 0.257
| 1,291.0721
| 0.172181
| -403.198274
| -403.189519
| -403.188575
| -403.231965
| 32.77
|
CC1=CCCN(C1)C=O
|
CC1=CCCN(C=O)C1
| false
|
CCC1CCCC(C)C1
|
C1=CCNCC1
| 125.171
| 36.011
| 0.7948
| 1
| 0
|
84,611
| 2.55935
| 1.58418
| 1.24551
| 4.7362
| 74.56
| -0.2574
| -0.0146
| 0.2428
| 1,025.0372
| 0.12501
| -400.752693
| -400.744823
| -400.743879
| -400.784998
| 30.011
|
OC1C=CC2CC12C#N
|
N#CC12CC1C=CC2O
| false
|
CCC12CC1CCC2C
|
C1=CC2CC2C1
| 121.139
| 31.2998
| 0.44698
| 2
| 1
|
58,425
| 1.95509
| 1.32517
| 1.1823
| 2.2178
| 81.66
| -0.2468
| 0.0633
| 0.3102
| 1,262.4498
| 0.202691
| -425.417164
| -425.406175
| -425.40523
| -425.45247
| 41.148
|
CC(O)C1(O)C(C)C1C
|
CC(O)C1(O)C(C)C1C
| true
|
CC(C)C1(C)C(C)C1C
|
C1CC1
| 130.187
| 34.9586
| 0.3841
| 2
| 2
|
39,879
| 3.91489
| 1.49481
| 1.38434
| 1.6467
| 78.3
| -0.2374
| 0.0917
| 0.3292
| 986.583
| 0.161599
| -385.827822
| -385.821266
| -385.820322
| -385.858455
| 28.036
|
C1CC11C2CC3OC2C13
|
C1C2OC3C1C1(CC1)C23
| false
|
C1C2CC3C1C2C31CC1
|
C1C2OC3C1C1(CC1)C23
| 122.167
| 31.925
| 1.1837
| 1
| 0
|
4,142
| 4.6301
| 1.51494
| 1.32155
| 0.8502
| 70.7
| -0.2398
| 0.0106
| 0.2505
| 948.1058
| 0.143335
| -363.826812
| -363.819738
| -363.818794
| -363.858035
| 27.855
|
ON=C1CC2CC2C1
|
ON=C1CC2CC2C1
| true
|
CCC1CC2CC2C1
|
N=C1CC2CC2C1
| 111.144
| 30.0525
| 1.2465
| 2
| 1
|
126,240
| 2.12531
| 1.40322
| 0.90701
| 2.7627
| 83.23
| -0.1845
| 0.0291
| 0.2135
| 1,336.0369
| 0.172391
| -399.345056
| -399.335486
| -399.334541
| -399.380398
| 34.583
|
CCC1=C(NC)C=NN1
|
CCc1[nH]ncc1NC
| false
|
CCC1CCCC1CC
|
c1cn[nH]c1
| 125.175
| 37.5124
| 1.0138
| 2
| 2
|
65,918
| 2.80453
| 1.28059
| 1.09673
| 1.5333
| 84.98
| -0.2402
| 0.0808
| 0.321
| 1,240.3786
| 0.205875
| -388.271245
| -388.262085
| -388.261141
| -388.305305
| 35.038
|
CC1(CCO1)C1CCC1
|
CC1(C2CCC2)CCO1
| false
|
CC1(C2CCC2)CCC1
|
C1CC(C2CCO2)C1
| 126.199
| 36.315
| 1.9655
| 1
| 0
|
24,208
| 4.01997
| 1.61782
| 1.39989
| 2.2825
| 82.46
| -0.1875
| 0.047
| 0.2346
| 953.8841
| 0.151961
| -364.812442
| -364.806085
| -364.80514
| -364.843583
| 26.683
|
C1C2CC1C1=CC=CN21
|
c1cc2n(c1)C1CC2C1
| false
|
C1CC2C3CC(C3)C2C1
|
c1cc2n(c1)C1CC2C1
| 119.167
| 35.444
| 1.9202
| 1
| 0
|
128,942
| 7.39265
| 0.75082
| 0.69245
| 4.1331
| 69.07
| -0.246
| -0.0158
| 0.2302
| 1,493.2296
| 0.102068
| -432.857999
| -432.850107
| -432.849163
| -432.891887
| 27.743
|
N#CCNC1=NOC=C1
|
N#CCNc1ccon1
| false
|
CCCCC1CCCC1
|
c1cnoc1
| 123.115
| 30.6057
| 0.61008
| 4
| 1
|
4,891
| 5.42476
| 1.40952
| 1.18049
| 3.3441
| 61.37
| -0.194
| 0.037
| 0.231
| 980.811
| 0.107064
| -415.860987
| -415.853364
| -415.85242
| -415.893383
| 27.329
|
COC1=COC(=N)N1
|
COc1coc(=N)[nH]1
| false
|
CCC1CCC(C)C1
|
N=c1[nH]cco1
| 114.104
| 25.4654
| 0.09577
| 3
| 2
|
119,984
| 1.96501
| 1.10041
| 0.84919
| 0.9983
| 90.32
| -0.2325
| 0.0801
| 0.3125
| 1,557.0679
| 0.226637
| -389.480055
| -389.468777
| -389.467832
| -389.517147
| 40.493
|
CCOC1C(C)C1CC
|
CCOC1C(C)C1CC
| true
|
CCCC1C(C)C1CC
|
C1CC1
| 128.215
| 38.359
| 2.0674
| 1
| 0
|
76,519
| 2.96927
| 1.20624
| 1.19607
| 1.9062
| 76.44
| -0.227
| 0.0318
| 0.2588
| 1,144.831
| 0.159369
| -423.009551
| -423.001144
| -423.0002
| -423.042546
| 32.761
|
OC1C(O)C11CC=CC1
|
OC1C(O)C12CC=CC2
| false
|
CC1C(C)C12CCCC2
|
C1=CCC2(C1)CC2
| 126.155
| 32.8206
| 0.0582
| 2
| 2
|
30,757
| 3.09898
| 1.17622
| 0.88776
| 2.0593
| 72.74
| -0.1867
| 0.0378
| 0.2245
| 1,264.1492
| 0.136182
| -455.159084
| -455.149449
| -455.148504
| -455.193587
| 34.911
|
NC1=C(CO)NC=C1O
|
Nc1c(O)c[nH]c1CO
| false
|
CCC1CCC(C)C1C
|
c1cc[nH]c1
| 128.131
| 32.7927
| -0.2052
| 3
| 4
|
43,391
| 2.52387
| 1.65368
| 1.01532
| 6.3883
| 77.42
| -0.2413
| -0.0878
| 0.1534
| 1,104.8309
| 0.11321
| -420.657433
| -420.649749
| -420.648805
| -420.691029
| 28.169
|
O=C1C=CCC=CC1=O
|
O=C1C=CCC=CC1=O
| true
|
CC1CCCCCC1C
|
O=C1C=CCC=CC1=O
| 122.123
| 32.911
| 0.6407
| 2
| 0
|
42,636
| 2.77746
| 1.77628
| 1.30696
| 5.9927
| 67.35
| -0.2527
| -0.0285
| 0.2242
| 927.0972
| 0.089889
| -415.553512
| -415.546726
| -415.545782
| -415.584821
| 26.018
|
O=C1C2C3NC1(C#N)C23
|
N#CC12NC3C(C1=O)C32
| false
|
CCC12CC3C(C1C)C32
|
O=C1C2NC3C1C23
| 120.111
| 27.2547
| -0.95072
| 3
| 1
|
95,531
| 2.26359
| 1.62913
| 1.16139
| 4.5557
| 77.76
| -0.2647
| -0.0056
| 0.2591
| 1,103.9367
| 0.148293
| -401.97156
| -401.963188
| -401.962244
| -402.004534
| 31.486
|
CC1OCC=CC1C#N
|
CC1OCC=CC1C#N
| true
|
CCC1CCCCC1C
|
C1=CCOCC1
| 123.155
| 33.657
| 1.10108
| 2
| 0
|
75,611
| 1.76403
| 1.71588
| 1.13108
| 2.789
| 85.73
| -0.2307
| -0.0094
| 0.2213
| 1,234.0097
| 0.202443
| -388.318841
| -388.308167
| -388.307223
| -388.353864
| 39.675
|
CC1C(=O)C(C)C1(C)C
|
CC1C(=O)C(C)C1(C)C
| true
|
CC1C(C)C(C)(C)C1C
|
O=C1CCC1
| 126.199
| 37.116
| 1.8675
| 1
| 0
|
56,563
| 2.83206
| 1.17416
| 0.87061
| 6.1104
| 71.15
| -0.2367
| 0.0058
| 0.2425
| 1,273.2458
| 0.135179
| -455.131574
| -455.122029
| -455.121085
| -455.165935
| 35.243
|
NC(C([NH3+])C#C)C([O-])=O
|
C#CC([NH3+])C(N)C(=O)[O-]
| false
|
CCC(C)C(C)C(C)C
| 128.131
| 28.4915
| -3.6927
| 3
| 2
|
|
31,052
| 2.30848
| 1.42286
| 0.90001
| 2.6567
| 73.36
| -0.1624
| 0.0614
| 0.2238
| 1,260.2204
| 0.137303
| -451.35283
| -451.343572
| -451.342628
| -451.386697
| 34.12
|
CNC1=C(N)NC(O)=N1
|
CNc1nc(O)[nH]c1N
| false
|
CCC1CC(C)CC1C
|
c1c[nH]cn1
| 128.135
| 34.2116
| -0.2608
| 4
| 4
|
95,596
| 2.29903
| 1.70173
| 1.02005
| 4.9798
| 74.52
| -0.2522
| -0.0607
| 0.1915
| 1,151.8096
| 0.147811
| -439.116604
| -439.108018
| -439.107074
| -439.150729
| 31.692
|
CC1CCOC(=N)C1=O
|
CC1CCOC(=N)C1=O
| true
|
CC1CCCC(C)C1C
|
N=C1OCCCC1=O
| 127.143
| 32.4667
| 0.58917
| 3
| 1
|
52,877
| 2.91913
| 0.97835
| 0.8097
| 1.8119
| 85.46
| -0.2314
| 0.0504
| 0.2817
| 1,473.5639
| 0.15717
| -385.831536
| -385.821832
| -385.820888
| -385.868365
| 34.44
|
CC#CC1(CC1)C1CO1
|
CC#CC1(C2CO2)CC1
| false
|
CCCC1(C2CC2)CC1
|
C1CC1C1CO1
| 122.167
| 34.857
| 1.1887
| 1
| 0
|
32,489
| 6.73897
| 0.85743
| 0.76436
| 4.5187
| 75.04
| -0.231
| -0.0583
| 0.1726
| 1,412.1854
| 0.111959
| -457.787075
| -457.778952
| -457.778008
| -457.820181
| 29.086
|
COC1=COC(C=O)=C1
|
COc1coc(C=O)c1
| false
|
CCC1CCC(CC)C1
|
c1ccoc1
| 126.111
| 30.6475
| 1.1007
| 3
| 0
|
67,157
| 2.47099
| 1.72733
| 1.58548
| 4.3246
| 68.18
| -0.222
| -0.0221
| 0.1999
| 922.3798
| 0.124852
| -437.830556
| -437.823372
| -437.822427
| -437.86193
| 28.673
|
OC12C3CC1C(=O)C2N3
|
O=C1C2CC3NC1C32O
| false
|
CC1C2CC3CC1C32C
|
O=C1C2CC3NC1C32
| 125.127
| 28.7755
| -1.3395
| 3
| 2
|
24,034
| 4.32278
| 1.04687
| 0.86015
| 3.8719
| 82.12
| -0.2572
| -0.0155
| 0.2416
| 1,279.9184
| 0.126888
| -363.69794
| -363.690373
| -363.689428
| -363.731488
| 28.27
|
N#CCC1=CC=CC=C1
|
N#CCc1ccccc1
| false
|
CCCC1CCCCC1
|
c1ccccc1
| 117.151
| 35.759
| 1.75268
| 1
| 0
|
19,759
| 3.6964
| 2.27158
| 2.20012
| 0.7266
| 61.87
| -0.2286
| 0.0685
| 0.2971
| 708.0457
| 0.13334
| -383.729424
| -383.723567
| -383.722623
| -383.759014
| 24.429
|
OC1C2C3CC1OC23
|
OC1C2CC3C(O2)C13
| false
|
CC1C2CC3C(C2)C13
|
C1C2CC3C1C3O2
| 112.128
| 26.2648
| -0.2356
| 2
| 1
|
52,565
| 3.81676
| 0.66712
| 0.59996
| 4.9075
| 78.86
| -0.2707
| -0.0358
| 0.2349
| 1,808.5994
| 0.110653
| -416.822625
| -416.812522
| -416.811578
| -416.860937
| 33.053
|
CC#CC(=O)NCC#N
|
CC#CC(=O)NCC#N
| true
|
CCCCC(C)CCC
| 122.127
| 32.0727
| -0.35052
| 2
| 1
|
|
108,576
| 2.30491
| 1.31161
| 1.1344
| 0.0986
| 92.12
| -0.2482
| 0.0796
| 0.3277
| 1,290.3124
| 0.230089
| -352.369793
| -352.360057
| -352.359113
| -352.404099
| 37.419
|
CCC12CCCC1C2C
|
CCC12CCCC1C2C
| true
|
CCC12CCCC1C2C
|
C1CC2CC2C1
| 124.227
| 39.229
| 2.8326
| 0
| 0
|
91,616
| 2.31691
| 2.07292
| 1.49288
| 3.8615
| 64.38
| -0.2629
| 0.0199
| 0.2827
| 909.674
| 0.126319
| -475.031926
| -475.024869
| -475.023925
| -475.063368
| 27.851
|
OC1CC2OC1C(=N)O2
|
N=C1OC2CC(O)C1O2
| false
|
CC1CC2CC(C)C1C2
|
N=C1OC2CCC1O2
| 129.115
| 28.0965
| -0.53023
| 4
| 2
|
3,798
| 7.76491
| 2.18361
| 1.72296
| 2.2807
| 52.79
| -0.2298
| 0.0072
| 0.237
| 684.8041
| 0.090582
| -360.497612
| -360.491441
| -360.490497
| -360.527954
| 21.538
|
COC1=CC=NO1
|
COc1ccno1
| false
|
CCC1CCCC1
|
c1cnoc1
| 99.089
| 23.055
| 0.6832
| 3
| 0
|
35,636
| 3.35348
| 1.3801
| 1.08415
| 4.7171
| 73.56
| -0.2618
| -0.02
| 0.2417
| 1,079.5426
| 0.126016
| -400.754858
| -400.747516
| -400.746572
| -400.78678
| 28.211
|
N#CC1CC=CC2OC12
|
N#CC1CC=CC2OC12
| true
|
CCC1CCCC2CC12
|
C1=CC2OC2CC1
| 121.139
| 31.521
| 0.85348
| 2
| 0
|
104,837
| 1.90842
| 1.53436
| 1.29019
| 1.8828
| 71.22
| -0.2481
| -0.0328
| 0.2153
| 1,114.9263
| 0.157524
| -460.161308
| -460.151703
| -460.150758
| -460.195942
| 35.035
|
OCC1(CO)CCC1=O
|
O=C1CCC1(CO)CO
| false
|
CCC1(CC)CCC1C
|
O=C1CCC1
| 130.143
| 30.8456
| -0.6797
| 3
| 2
|
106,902
| 2.95138
| 1.30671
| 1.08754
| 2.3885
| 69.77
| -0.2352
| -0.0202
| 0.215
| 1,136.1752
| 0.133434
| -458.929509
| -458.920456
| -458.919511
| -458.963578
| 32.661
|
COC12CC1C(=O)C2O
|
COC12CC1C(=O)C2O
| true
|
CCC12CC1C(C)C2C
|
O=C1CC2CC12
| 128.127
| 28.8608
| -0.6649
| 3
| 1
|
66,143
| 3.9664
| 0.77533
| 0.74413
| 0.9179
| 87.02
| -0.2425
| 0.0906
| 0.3331
| 1,664.8316
| 0.204053
| -388.257417
| -388.24752
| -388.246576
| -388.293063
| 37.166
|
CC1(CC1)OCC1CC1
|
CC1(OCC2CC2)CC1
| false
|
CC1(CCC2CC2)CC1
|
C1CC1COC1CC1
| 126.199
| 36.315
| 1.9655
| 1
| 0
|
53,316
| 4.99243
| 0.79002
| 0.75455
| 1.3399
| 85.01
| -0.2377
| 0.0572
| 0.2949
| 1,559.3893
| 0.157482
| -385.833949
| -385.824429
| -385.823484
| -385.869387
| 34.696
|
CC#CC1CC2(O)CC12
|
CC#CC1CC2(O)CC12
| true
|
CCCC1CC2(C)CC12
|
C1CC2CC12
| 122.167
| 34.6138
| 0.7806
| 1
| 1
|
117,431
| 5.10758
| 0.63198
| 0.56841
| 2.2987
| 77.7
| -0.2567
| 0.0198
| 0.2765
| 1,902.4906
| 0.143744
| -439.026282
| -439.015862
| -439.014918
| -439.063158
| 35.537
|
COCC(=N)OCC#C
|
C#CCOC(=N)COC
| false
|
CCCCC(C)CCC
| 127.143
| 34.3877
| 0.25987
| 3
| 1
|
|
115,494
| 2.57782
| 1.14607
| 0.8351
| 2.7236
| 69.54
| -0.2583
| 0.0078
| 0.2661
| 1,351.7233
| 0.147692
| -476.230528
| -476.221323
| -476.220379
| -476.265403
| 32.547
|
OCC1COC(CO)=N1
|
OCC1=NC(CO)CO1
| false
|
CCC1CCC(CC)C1
|
C1=NCCO1
| 131.131
| 31.3466
| -1.2317
| 4
| 2
|
6,990
| 2.42257
| 2.20947
| 1.57773
| 1.9488
| 70.2
| -0.2448
| 0.0707
| 0.3155
| 922.9974
| 0.176235
| -386.153302
| -386.144538
| -386.143593
| -386.18651
| 33.08
|
CC1OCCC1(C)O
|
CC1OCCC1(C)O
| true
|
CC1CCCC1(C)C
|
C1CCOC1
| 116.16
| 30.6548
| 0.5462
| 2
| 1
|
9,537
| 2.89882
| 1.93119
| 1.53155
| 2.2531
| 60.92
| -0.234
| -0.0377
| 0.1963
| 876.3436
| 0.128937
| -420.8768
| -420.868642
| -420.867698
| -420.910148
| 29.827
|
OCC1(O)CCC1=O
|
O=C1CCC1(O)CO
| false
|
CCC1(C)CCC1C
|
O=C1CCC1
| 116.116
| 26.2766
| -0.9273
| 3
| 2
|
65,691
| 2.59142
| 1.18732
| 1.04024
| 3.796
| 79.94
| -0.2399
| 0.022
| 0.2619
| 1,225.2385
| 0.145127
| -401.93001
| -401.920409
| -401.919465
| -401.964527
| 35.384
|
CC1(CC1C#C)NC=O
|
C#CC1CC1(C)NC=O
| false
|
CCCC1(C)CC1CC
|
C1CC1
| 123.155
| 34.5447
| 0.1442
| 1
| 1
|
41,958
| 2.31394
| 1.965
| 1.66111
| 2.0136
| 73.83
| -0.2124
| 0.0656
| 0.278
| 938.9934
| 0.175601
| -440.27574
| -440.268754
| -440.26781
| -440.306746
| 28.876
|
C1OCC2COCC1N2
|
C1OCC2COCC1N2
| true
|
C1CC2CCCC(C1)C2
|
C1OCC2COCC1N2
| 129.159
| 32.3497
| -0.6264
| 3
| 1
|
94,959
| 3.62182
| 1.35718
| 1.17122
| 4.4457
| 67.31
| -0.2661
| 0.005
| 0.271
| 1,063.9579
| 0.13701
| -458.998509
| -458.990956
| -458.990012
| -459.030662
| 28.703
|
CC1OCC2C1OC2=O
|
CC1OCC2C(=O)OC12
| false
|
CC1CC2C(C)CCC12
|
O=C1OC2COCC12
| 128.127
| 28.784
| -0.0533
| 3
| 0
|
10,028
| 3.34071
| 1.13627
| 0.87973
| 3.4214
| 71.37
| -0.2722
| -0.0056
| 0.2666
| 1,298.7958
| 0.115789
| -362.628717
| -362.619186
| -362.618242
| -362.664746
| 31.143
|
COC(C#N)C#CC
|
CC#CC(C#N)OC
| false
|
CCCC(CC)CC
| 109.128
| 29.86
| 0.54828
| 2
| 0
|
|
118,963
| 2.38331
| 1.00924
| 0.94502
| 1.3578
| 81.93
| -0.2486
| 0.0741
| 0.3227
| 1,443.6598
| 0.203709
| -425.420696
| -425.410209
| -425.409265
| -425.455976
| 39.318
|
CCCC1(O)CCC1O
|
CCCC1(O)CCC1O
| true
|
CCCC1(C)CCC1C
|
C1CCC1
| 130.187
| 35.0986
| 0.6723
| 2
| 2
|
113,277
| 2.35899
| 1.1789
| 0.90693
| 3.0139
| 79.13
| -0.2759
| -0.0503
| 0.2255
| 1,325.2661
| 0.145855
| -401.968798
| -401.959291
| -401.958347
| -402.003393
| 33.969
|
CCC1CC1(C=O)C#N
|
CCC1CC1(C#N)C=O
| false
|
CCC1CC1(CC)CC
|
C1CC1
| 123.155
| 32.508
| 1.12518
| 2
| 0
|
97,089
| 6.22818
| 0.85666
| 0.76018
| 0.6907
| 83.74
| -0.2493
| -0.0896
| 0.1597
| 1,437.9779
| 0.123366
| -437.916317
| -437.907582
| -437.906638
| -437.951578
| 30.068
|
CN=C1OCC(C=O)=C1
|
CN=C1C=C(C=O)CO1
| false
|
CCC1CCC(CC)C1
|
N=C1C=CCO1
| 125.127
| 33.458
| 0.1702
| 3
| 0
|
29,266
| 5.51168
| 0.9261
| 0.84076
| 1.0526
| 81.82
| -0.1967
| 0.032
| 0.2287
| 1,387.1504
| 0.148348
| -401.968443
| -401.959983
| -401.959038
| -402.001944
| 31.42
|
CC1=CNC(=C1)C1CO1
|
Cc1c[nH]c(C2CO2)c1
| false
|
CC1CCC(C2CC2)C1
|
c1c[nH]c(C2CO2)c1
| 123.155
| 34.2227
| 1.39442
| 1
| 1
|
7,601
| 2.80055
| 2.00675
| 1.42711
| 3.4763
| 62.45
| -0.2356
| -0.026
| 0.2097
| 901.2146
| 0.127371
| -420.878206
| -420.869777
| -420.868833
| -420.910774
| 31.495
|
CC(=O)C1(O)CC1O
|
CC(=O)C1(O)CC1O
| true
|
CC(C)C1(C)CC1C
|
C1CC1
| 116.116
| 26.2546
| -0.9289
| 3
| 2
|
64,497
| 3.45125
| 1.29683
| 1.15971
| 1.2685
| 83.03
| -0.2559
| 0.0718
| 0.3277
| 1,151.5639
| 0.183449
| -387.0184
| -387.010371
| -387.009427
| -387.050988
| 32.804
|
OC1(C2CC2)C2CC1C2
|
OC1(C2CC2)C2CC1C2
| true
|
CC1(C2CC2)C2CC1C2
|
C1CC1C1C2CC1C2
| 124.183
| 33.8878
| 1.1673
| 1
| 1
|
63,241
| 2.26522
| 1.72299
| 1.24797
| 3.9525
| 77.59
| -0.2596
| 0.0052
| 0.2648
| 1,079.055
| 0.158546
| -423.074158
| -423.065179
| -423.064235
| -423.108469
| 33.396
|
CC1(C)C=CCOC1=O
|
CC1(C)C=CCOC1=O
| true
|
CC1CCCCC1(C)C
|
O=C1CC=CCO1
| 126.155
| 33.88
| 1.1256
| 2
| 0
|
110,873
| 2.35596
| 1.49398
| 1.1983
| 2.986
| 77.36
| -0.2455
| 0.0722
| 0.3176
| 1,142.2372
| 0.183528
| -424.212322
| -424.203659
| -424.202715
| -424.245984
| 33.472
|
CC1CC2C(CO)C2O1
|
CC1CC2C(CO)C2O1
| true
|
CCC1C2CC(C)CC12
|
C1CC2CC2O1
| 128.171
| 33.0178
| 0.4021
| 2
| 1
|
72,128
| 2.14025
| 1.93015
| 1.74232
| 1.1292
| 81.56
| -0.2476
| 0.0791
| 0.3267
| 970.2878
| 0.183778
| -387.066538
| -387.058679
| -387.057735
| -387.098085
| 32.674
|
CC12CC3CC1CC23O
|
CC12CC3CC1CC32O
| false
|
CC12CC3CC1CC32C
|
C1C2CC3C1CC23
| 124.183
| 33.8878
| 1.1673
| 1
| 1
|
97,790
| 3.58434
| 0.71589
| 0.63557
| 3.6607
| 84.49
| -0.2466
| -0.0013
| 0.2453
| 1,781.369
| 0.145805
| -401.917416
| -401.907597
| -401.906653
| -401.954269
| 33.755
|
CCC#CC1CN1C=O
|
CCC#CC1CN1C=O
| true
|
CCCCC1CC1CC
|
C1CN1
| 123.155
| 34.625
| 0.2404
| 1
| 0
|
68,424
| 2.61988
| 1.65751
| 1.27286
| 4.5562
| 75.43
| -0.2673
| 0.0137
| 0.2811
| 1,027.2703
| 0.148515
| -401.944801
| -401.937041
| -401.936097
| -401.976825
| 30.471
|
CC12CC(C1)OC2C#N
|
CC12CC(C1)OC2C#N
| true
|
CCC1CC2CC1(C)C2
|
C1OC2CC1C2
| 123.155
| 31.615
| 1.07748
| 2
| 0
|
70,621
| 2.33503
| 1.84037
| 1.28669
| 1.7727
| 81.54
| -0.2502
| 0.086
| 0.3362
| 1,067.7601
| 0.182979
| -387.083389
| -387.075124
| -387.07418
| -387.115724
| 33.227
|
CC12OC1CCC21CC1
|
CC12OC1CCC21CC1
| true
|
CC12CC1CCC21CC1
|
C1CC2(CC2)C2OC12
| 124.183
| 34.179
| 1.7179
| 1
| 0
|
122,592
| 3.71188
| 0.77272
| 0.67335
| 4.3163
| 76.28
| -0.2369
| 0.0069
| 0.2438
| 1,695.7846
| 0.170616
| -440.298447
| -440.288835
| -440.287891
| -440.334128
| 33.905
|
CCCNC1COC1=O
|
CCCNC1COC1=O
| true
|
CCCCC1CCC1C
|
O=C1CCO1
| 129.159
| 33.0407
| -0.0886
| 3
| 1
|
110,033
| 2.066
| 1.64815
| 1.04619
| 4.5926
| 75.13
| -0.2337
| 0.0107
| 0.2445
| 1,198.0429
| 0.171717
| -440.320093
| -440.310916
| -440.309972
| -440.354077
| 33.768
|
CNC1C(C)COC1=O
|
CNC1C(=O)OCC1C
| false
|
CCC1C(C)CCC1C
|
O=C1CCCO1
| 129.159
| 32.9707
| -0.2327
| 3
| 1
|
122,460
| 3.60185
| 0.69093
| 0.61473
| 3.1637
| 85.15
| -0.2555
| 0.0133
| 0.2688
| 1,851.3323
| 0.181718
| -383.259838
| -383.249801
| -383.248857
| -383.295852
| 35.743
|
CCCCN1CC1C#N
|
CCCCN1CC1C#N
| true
|
CCCCC1CC1CC
|
C1CN1
| 124.187
| 35.882
| 0.99428
| 2
| 0
|
81,483
| 3.22455
| 1.51907
| 1.4247
| 1.2878
| 73.35
| -0.2441
| 0.0698
| 0.3139
| 1,000.0178
| 0.161325
| -422.977479
| -422.970464
| -422.969519
| -423.008581
| 28.735
|
CC1C2OC1C1OCC21
|
CC1C2OC1C1OCC21
| true
|
CC1C2CC1C1CCC21
|
C1C2OC1C1OCC21
| 126.155
| 31.055
| 0.4185
| 2
| 0
|
94,374
| 2.95594
| 1.38739
| 1.21754
| 2.6543
| 78.33
| -0.2329
| 0.0761
| 0.3091
| 1,107.6592
| 0.171148
| -403.08191
| -403.073664
| -403.07272
| -403.115095
| 31.825
|
CC1OCC11CC2NC12
|
CC1OCC12CC1NC12
| false
|
CC1CCC12CC1CC12
|
C1OCC12CC1NC12
| 125.171
| 33.1757
| 0.1356
| 2
| 1
|
27,684
| 2.77848
| 1.26474
| 0.8786
| 1.7879
| 93.67
| -0.1892
| 0.0063
| 0.1955
| 1,319.7846
| 0.146298
| -364.839556
| -364.829947
| -364.829003
| -364.874034
| 35.091
|
CC1=CC(C)=C(N1)C#C
|
C#Cc1[nH]c(C)cc1C
| false
|
CCC1CC(C)CC1C
|
c1cc[nH]c1
| 119.167
| 38.2017
| 1.61284
| 0
| 1
|
125,221
| 4.46017
| 1.03593
| 0.84511
| 4.5968
| 73.76
| -0.2404
| -0.0109
| 0.2295
| 1,316.1408
| 0.1255
| -434.137693
| -434.128739
| -434.127795
| -434.172174
| 31.658
|
CC1=CC(=NN1)C(N)=O
|
Cc1cc(C(N)=O)n[nH]1
| false
|
CC1CCC(C(C)C)C1
|
c1cn[nH]c1
| 125.131
| 31.8426
| -0.18298
| 2
| 2
|
66,360
| 2.33759
| 1.4917
| 1.38665
| 3.7507
| 72
| -0.2587
| 0.0212
| 0.28
| 1,053.4987
| 0.147866
| -439.095822
| -439.08739
| -439.086445
| -439.128543
| 31.91
|
CC1(COCCO1)C#N
|
CC1(C#N)COCCO1
| false
|
CCC1(C)CCCCC1
|
C1COCCO1
| 127.143
| 30.789
| 0.31548
| 3
| 0
|
80,539
| 2.57165
| 1.56853
| 1.30355
| 1.9048
| 72.42
| -0.2444
| -0.0111
| 0.2334
| 1,034.5878
| 0.148159
| -439.064368
| -439.056423
| -439.055479
| -439.096592
| 31.061
|
CN1C2CC(O)C1C2=O
|
CN1C2CC(O)C1C2=O
| true
|
CC1CC2C(C)C1C2C
|
O=C1C2CCC1N2
| 127.143
| 30.9698
| -0.9973
| 3
| 1
|
98,821
| 3.05433
| 1.17268
| 0.86483
| 3.0723
| 71.58
| -0.2448
| -0.0321
| 0.2127
| 1,297.7377
| 0.135875
| -455.192318
| -455.183036
| -455.182092
| -455.228045
| 32.066
|
NCC(=O)N1CCC1=O
|
NCC(=O)N1CCC1=O
| true
|
CCC(C)C1CCC1C
|
O=C1CCN1
| 128.131
| 30.3914
| -1.296
| 3
| 1
|
35,679
| 3.76604
| 1.02175
| 0.94092
| 1.8691
| 69.5
| -0.302
| -0.0021
| 0.2999
| 1,218.5979
| 0.113908
| -416.833092
| -416.824907
| -416.823963
| -416.867444
| 28.665
|
N#CC1COC(C1)C#N
|
N#CC1COC(C#N)C1
| false
|
CCC1CCC(CC)C1
|
C1CCOC1
| 122.127
| 29.073
| 0.43866
| 3
| 0
|
107,615
| 2.41598
| 1.46815
| 1.08198
| 2.4559
| 81.56
| -0.2235
| 0.0646
| 0.2881
| 1,203.7843
| 0.195486
| -404.34179
| -404.332662
| -404.331718
| -404.375239
| 35.233
|
CC1CCC2NC12CO
|
CC1CCC2NC12CO
| true
|
CCC12CC1CCC2C
|
C1CC2NC2C1
| 127.187
| 35.1385
| 0.1192
| 2
| 2
|
79,885
| 2.49436
| 1.71302
| 1.42196
| 1.3925
| 78.93
| -0.2156
| 0.0585
| 0.2742
| 1,029.1212
| 0.170483
| -403.060767
| -403.05245
| -403.051506
| -403.093089
| 32.516
|
CN1C2C3COC3C12C
|
CN1C2C3COC3C21C
| false
|
CC1C2C3CCC3C12C
|
C1OC2C1C1NC12
| 125.171
| 33.186
| 0.0877
| 2
| 0
|
104,453
| 2.9928
| 1.18835
| 1.05887
| 1.6979
| 81.17
| -0.2447
| 0.0757
| 0.3204
| 1,271.031
| 0.206661
| -425.444386
| -425.435161
| -425.434216
| -425.477832
| 36.368
|
CCC1(O)CCCOC1
|
CCC1(O)CCCOC1
| true
|
CCC1(C)CCCCC1
|
C1CCOCC1
| 130.187
| 35.2938
| 0.9379
| 2
| 1
|
69,350
| 2.64624
| 1.42301
| 1.12977
| 1.8031
| 85.37
| -0.2314
| 0.0447
| 0.2761
| 1,169.1766
| 0.16839
| -365.940615
| -365.931322
| -365.930378
| -365.973899
| 36.203
|
CC12CN1C(C)(C2)C#C
|
C#CC1(C)CC2(C)CN12
| false
|
CCC1(C)CC2(C)CC12
|
C1CN2CC12
| 121.183
| 36.966
| 0.8563
| 1
| 0
|
9,359
| 7.5203
| 0.75714
| 0.70956
| 2.5996
| 70.66
| -0.2435
| 0.0342
| 0.2778
| 1,610.1742
| 0.163475
| -402.222232
| -402.212025
| -402.211081
| -402.259099
| 33.697
|
CNC(=O)CCOC
|
CNC(=O)CCOC
| true
|
CCCCC(C)CC
| 117.148
| 30.5597
| -0.2311
| 2
| 1
|
|
27,423
| 2.39572
| 1.70787
| 1.08972
| 4.8851
| 81.85
| -0.2437
| -0.0745
| 0.1692
| 1,099.1808
| 0.12494
| -400.796506
| -400.788645
| -400.787701
| -400.828999
| 29.464
|
CC1=NC(=O)C=CC=C1
|
Cc1ccccc(=O)n1
| false
|
CC1CCCCC(C)C1
|
O=c1cccccn1
| 121.139
| 35.244
| 0.75022
| 2
| 0
|
123,326
| 4.14648
| 1.2796
| 1.06489
| 5.0472
| 74.87
| -0.256
| -0.0011
| 0.2548
| 1,077.9503
| 0.101866
| -395.648702
| -395.641539
| -395.640594
| -395.680722
| 26.76
|
C#CC1CC2=CN=NN12
|
C#CC1Cc2cnnn21
| false
|
CCC1CC2CCCC12
|
c1nnn2c1CC2
| 119.127
| 31.596
| 0.0085
| 3
| 0
|
81,428
| 2.44572
| 2.00876
| 1.49199
| 3.6601
| 66.63
| -0.2401
| 0.05
| 0.29
| 922.7577
| 0.135176
| -458.897369
| -458.889724
| -458.888779
| -458.929109
| 30.03
|
CC12OC1C1OC2C1O
|
CC12OC1C1OC2C1O
| true
|
CC1C2CC1C1(C)CC21
|
C1C2OC1C1OC21
| 128.127
| 27.9458
| -0.7142
| 3
| 1
|
82,643
| 2.38656
| 1.71211
| 1.34555
| 1.8397
| 71.43
| -0.2073
| 0.0632
| 0.2705
| 1,019.3938
| 0.146913
| -438.99612
| -438.987747
| -438.986803
| -439.028397
| 32.959
|
CC1C2NC3C1(O)C23O
|
CC1C2NC3C1(O)C23O
| true
|
CC1C2CC3C1(C)C23C
|
C1C2NC3C1C23
| 127.143
| 29.7753
| -1.5477
| 3
| 3
|
93,918
| 3.06161
| 1.13239
| 0.96553
| 3.4809
| 75.93
| -0.2368
| 0.0299
| 0.2667
| 1,280.4418
| 0.170852
| -440.328691
| -440.31918
| -440.318236
| -440.36362
| 34.387
|
CC(=O)N1CCC(O)C1
|
CC(=O)N1CCC(O)C1
| true
|
CC1CCC(C(C)C)C1
|
C1CCNC1
| 129.159
| 32.8778
| -0.4005
| 2
| 1
|
111,411
| 2.09704
| 1.38707
| 0.96343
| 2.6402
| 81.05
| -0.2382
| 0.0677
| 0.3059
| 1,305.3413
| 0.194278
| -404.296023
| -404.28658
| -404.285636
| -404.330418
| 35.547
|
CCC1C2CN2C1CO
|
CCC1C(CO)N2CC12
| false
|
CCC1C(CC)C2CC12
|
C1CN2CC12
| 127.187
| 35.1488
| 0.0713
| 2
| 1
|
16,210
| 3.05394
| 2.33807
| 1.52706
| 1.867
| 65.72
| -0.2377
| -0.0225
| 0.2152
| 838.5443
| 0.130588
| -383.751312
| -383.744266
| -383.743322
| -383.782621
| 26.863
|
O=C1CCOC11CC1
|
O=C1CCOC12CC2
| false
|
CC1CCCC12CC2
|
O=C1CCOC12CC2
| 112.128
| 27.541
| 0.5084
| 2
| 0
|
29,705
| 2.36246
| 1.62846
| 0.97838
| 2.9158
| 76.56
| -0.1703
| 0.0494
| 0.2196
| 1,186.801
| 0.148013
| -435.313709
| -435.3041
| -435.303155
| -435.347675
| 34.887
|
CN1C(N)=NC(O)=C1C
|
Cc1c(O)nc(N)n1C
| false
|
CC1CC(C)C(C)C1C
|
c1c[nH]cn1
| 127.147
| 34.0222
| 0.01632
| 4
| 2
|
64,547
| 3.43364
| 1.23245
| 1.11443
| 2.8614
| 66.54
| -0.2743
| -0.0597
| 0.2146
| 1,088.0393
| 0.110242
| -457.767086
| -457.758902
| -457.757957
| -457.800122
| 29.645
|
CC1(C=O)C2OC(=O)C12
|
CC1(C=O)C2OC(=O)C21
| false
|
CCC1(C)C2CC(C)C21
|
O=C1OC2CC12
| 126.111
| 27.541
| -0.2532
| 3
| 0
|
23,717
| 5.81585
| 1.51347
| 1.20095
| 0.5959
| 59.45
| -0.2326
| -0.033
| 0.1996
| 885.016
| 0.085318
| -422.691216
| -422.685236
| -422.684292
| -422.721305
| 23.195
|
OC1=NC=C(F)C=C1
|
Oc1ccc(F)cn1
| false
|
CC1CCC(C)CC1
|
c1ccncc1
| 113.091
| 25.8598
| 0.9263
| 2
| 1
|
65,968
| 2.34504
| 1.45999
| 1.30175
| 2.7628
| 72.76
| -0.2379
| -0.0341
| 0.2038
| 1,076.2843
| 0.145293
| -439.044883
| -439.035943
| -439.034999
| -439.078721
| 32.883
|
CC1(NCC11CO1)C=O
|
CC1(C=O)NCC12CO2
| false
|
CCC1(C)CCC12CC2
|
C1NCC12CO2
| 127.143
| 31.1547
| -0.6838
| 3
| 1
|
10,625
| 2.62738
| 1.80291
| 1.26975
| 4.8703
| 62.48
| -0.2889
| 0.0006
| 0.2896
| 973.4342
| 0.11684
| -399.784137
| -399.775597
| -399.774652
| -399.817429
| 29.997
|
CC1OC1(CO)C#N
|
CC1OC1(C#N)CO
| false
|
CCC1(CC)CC1C
|
C1CO1
| 113.116
| 25.9768
| -0.34022
| 3
| 1
|
12,551
| 3.33368
| 1.72587
| 1.22168
| 1.2413
| 77.42
| -0.241
| 0.0199
| 0.261
| 1,031.9665
| 0.178386
| -349.007423
| -348.999494
| -348.99855
| -349.039913
| 30.363
|
CC1CCOCC=C1
|
CC1C=CCOCC1
| false
|
CC1CCCCCC1
|
C1=CCOCCC1
| 112.172
| 33.74
| 1.599
| 1
| 0
|
13,606
| 4.12189
| 1.39093
| 1.1708
| 3.3255
| 70.34
| -0.2412
| 0.0502
| 0.2914
| 1,077.3048
| 0.153136
| -381.135158
| -381.126102
| -381.125158
| -381.169196
| 31.779
|
CNC(=O)N1CC1C
|
CNC(=O)N1CC1C
| true
|
CCC(C)C1CC1C
|
C1CN1
| 114.148
| 30.6237
| 0.0299
| 1
| 1
|
108,098
| 2.71638
| 1.5462
| 1.32783
| 1.846
| 67.41
| -0.2303
| 0.0525
| 0.2828
| 1,007.0871
| 0.135644
| -458.876125
| -458.868295
| -458.867351
| -458.908297
| 30.652
|
OCC12CC3OC1C23O
|
OCC12CC3OC1C32O
| false
|
CCC12CC3CC1C32C
|
C1C2OC3C1C23
| 128.127
| 27.7466
| -1.1191
| 3
| 2
|
64,444
| 2.21525
| 1.74523
| 1.27046
| 1.693
| 75.64
| -0.264
| 0.0144
| 0.2784
| 1,076.1778
| 0.171331
| -440.304248
| -440.295394
| -440.29445
| -440.337417
| 33.836
|
CC1(C)COCOC1=N
|
CC1(C)COCOC1=N
| true
|
CC1CCCCC1(C)C
|
N=C1CCOCO1
| 129.159
| 33.4117
| 0.99417
| 3
| 1
|
8,077
| 3.5219
| 2.13578
| 1.705
| 0.1782
| 79.27
| -0.2294
| 0.0245
| 0.254
| 858.1035
| 0.179164
| -311.87538
| -311.868437
| -311.867493
| -311.905747
| 29.106
|
CC12CC(C1)CC=C2
|
CC12C=CCC(C1)C2
| false
|
CC12CCCC(C1)C2
|
C1=CC2CC(C1)C2
| 108.184
| 34.588
| 2.3626
| 0
| 0
|
6,576
| 3.83864
| 1.6634
| 1.46394
| 3.0926
| 67.91
| -0.2422
| 0.0717
| 0.3139
| 933.163
| 0.150967
| -384.909452
| -384.901086
| -384.900142
| -384.941485
| 32.093
|
CC12CC(C)(O)C1O2
|
CC1(O)CC2(C)OC12
| false
|
CC1(C)CC2(C)CC12
|
C1CC2OC12
| 114.144
| 28.5188
| 0.2986
| 2
| 1
|
14,245
| 3.93679
| 1.74544
| 1.56841
| 2.7776
| 69.15
| -0.2582
| 0.0269
| 0.2851
| 879.3421
| 0.143139
| -363.851686
| -363.844544
| -363.8436
| -363.883087
| 27.365
|
CC1CC2C1OC2=N
|
CC1CC2C(=N)OC12
| false
|
CC1CC2C(C)CC12
|
N=C1OC2CCC12
| 111.144
| 29.8707
| 1.01847
| 2
| 1
|
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