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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3,342
| 4.31165
| 3.22976
| 2.20725
| 1.706
| 55.48
| -0.2389
| 0.0752
| 0.3142
| 618.1807
| 0.12736
| -345.627545
| -345.62183
| -345.620885
| -345.656926
| 22.233
|
C1C2COCOC12
|
C1OCC2CC2O1
| false
|
C1CCC2CC2C1
|
C1OCC2CC2O1
| 100.117
| 23.799
| 0.3792
| 2
| 0
|
90,329
| 2.86852
| 1.80183
| 1.70107
| 3.211
| 74.87
| -0.2459
| -0.0217
| 0.2241
| 904.2663
| 0.149408
| -401.894961
| -401.888103
| -401.887159
| -401.925816
| 28.333
|
CC1OC2=NCC3C1C23
|
CC1OC2=NCC3C2C13
| false
|
CC1CC2CCC3C1C23
|
C1N=C2OCC3C1C23
| 123.155
| 33.319
| 0.6794
| 2
| 0
|
73,088
| 2.41255
| 1.84145
| 1.35584
| 2.0622
| 75.97
| -0.2466
| 0.0055
| 0.2521
| 1,013.0391
| 0.159603
| -423.011181
| -423.003211
| -423.002267
| -423.043629
| 30.97
|
CC12COC1C=CCO2
|
CC12COC1C=CCO2
| true
|
CC12CCCCC1CC2
|
C1=CC2OCC2OC1
| 126.155
| 33.237
| 0.7303
| 2
| 0
|
129,876
| 3.88299
| 1.01302
| 0.83489
| 2.358
| 78.19
| -0.195
| 0.0229
| 0.218
| 1,335.9791
| 0.124825
| -396.899563
| -396.890876
| -396.889932
| -396.933774
| 31.779
|
NC1=CN(CC#C)N=C1
|
C#CCn1cc(N)cn1
| false
|
CCCC1CCC(C)C1
|
c1cn[nH]c1
| 121.143
| 35.4724
| 0.0985
| 3
| 1
|
54,098
| 2.72561
| 1.46357
| 1.3246
| 3.3326
| 78.96
| -0.2363
| 0.0354
| 0.2716
| 1,071.589
| 0.170985
| -403.130022
| -403.121115
| -403.120171
| -403.163733
| 34.137
|
CC1(C2CC1C2)C(N)=O
|
CC1(C(N)=O)C2CC1C2
| false
|
CC(C)C1(C)C2CC1C2
|
C1C2CC1C2
| 125.171
| 33.5154
| 0.5178
| 1
| 1
|
14,083
| 3.76815
| 1.69071
| 1.41791
| 3.4547
| 67.67
| -0.2456
| 0.0148
| 0.2603
| 915.4962
| 0.130289
| -379.879379
| -379.871879
| -379.870934
| -379.911091
| 27.827
|
CN1CC11COC1=N
|
CN1CC12COC2=N
| false
|
CC1CCC12CC2C
|
N=C1OCC12CN2
| 112.132
| 29.0397
| -0.32193
| 3
| 1
|
39,832
| 2.85316
| 1.79428
| 1.3983
| 1.0326
| 74.33
| -0.2329
| 0.0583
| 0.2912
| 961.0169
| 0.149063
| -401.877937
| -401.871
| -401.870056
| -401.909092
| 28.559
|
C1C2C1C1(CO1)C1CN21
|
C1C2C1C1(CO1)C1CN21
| true
|
C1C2C3CC3C3(CC3)C12
|
C1C2C1C1(CO1)C1CN21
| 123.155
| 31.072
| -0.1583
| 2
| 0
|
92,171
| 2.22145
| 2.02781
| 1.5045
| 1.4504
| 73.72
| -0.2427
| 0.0731
| 0.3158
| 957.4577
| 0.16044
| -422.996896
| -422.989251
| -422.988307
| -423.028425
| 31.453
|
OC1CC2CC3C2C13O
|
OC1CC2CC3C2C13O
| true
|
CC1CC2CC3C2C13C
|
C1CC2C3CC1C23
| 126.155
| 30.6606
| -0.252
| 2
| 2
|
69,606
| 3.27756
| 1.22281
| 1.16034
| 4.5751
| 81.64
| -0.2297
| 0.0174
| 0.2471
| 1,140.2066
| 0.147545
| -364.766282
| -364.758245
| -364.757301
| -364.798558
| 31.631
|
CC12CC1C1(CC21)C#N
|
CC12CC1C1(C#N)CC21
| false
|
CCC12CC1C1(C)CC12
|
C1C2C1C1CC21
| 119.167
| 32.367
| 1.55608
| 1
| 0
|
76,187
| 2.00605
| 1.32991
| 1.12353
| 3.2943
| 88.02
| -0.24
| -0.0119
| 0.2281
| 1,277.9244
| 0.202116
| -388.305247
| -388.29417
| -388.293226
| -388.340873
| 40.448
|
CC1C(C)(C)C1(C)C=O
|
CC1C(C)(C)C1(C)C=O
| true
|
CCC1(C)C(C)C1(C)C
|
C1CC1
| 126.199
| 37.116
| 1.8675
| 1
| 0
|
86,482
| 2.19215
| 1.34876
| 0.9793
| 2.141
| 83.09
| -0.2501
| -0.0295
| 0.2206
| 1,267.6224
| 0.156275
| -385.860856
| -385.851301
| -385.850357
| -385.895411
| 35.326
|
CC1CC(C1)(C=O)C#C
|
C#CC1(C=O)CC(C)C1
| false
|
CCC1(CC)CC(C)C1
|
C1CCC1
| 122.167
| 35.728
| 1.2348
| 1
| 0
|
128,952
| 7.80165
| 0.79236
| 0.72255
| 1.7085
| 62.06
| -0.267
| -0.0601
| 0.2068
| 1,403.5333
| 0.076815
| -468.765821
| -468.758196
| -468.757252
| -468.799544
| 25.998
|
N#CCOC1=CON=N1
|
N#CCOc1conn1
| false
|
CCCCC1CCCC1
|
c1conn1
| 125.087
| 25.406
| -0.02802
| 5
| 0
|
109,100
| 3.13978
| 1.25525
| 0.95883
| 5.8153
| 79.7
| -0.2253
| -0.0762
| 0.1491
| 1,228.506
| 0.136134
| -418.047702
| -418.038857
| -418.037913
| -418.081617
| 32.128
|
CCC1=CNC(=N)C1=O
|
CCC1=CNC(=N)C1=O
| true
|
CCC1CCC(C)C1C
|
N=C1NC=CC1=O
| 124.143
| 34.2434
| 0.42987
| 2
| 2
|
113,234
| 2.99985
| 1.07238
| 0.95649
| 2.6274
| 72.16
| -0.2485
| 0.0613
| 0.3098
| 1,292.8584
| 0.157701
| -460.113885
| -460.104653
| -460.103709
| -460.148475
| 34.381
|
OCC1CC1(O)C1CO1
|
OCC1CC1(O)C1CO1
| true
|
CCC1CC1(C)C1CC1
|
C1CC1C1CO1
| 130.143
| 29.8826
| -0.8715
| 3
| 2
|
121,945
| 3.68597
| 0.64086
| 0.575
| 0.9448
| 90.74
| -0.2493
| 0.0888
| 0.3382
| 2,026.7587
| 0.227019
| -389.47201
| -389.460907
| -389.459962
| -389.509222
| 39.793
|
COCCC(C)C1CC1
|
COCCC(C)C1CC1
| true
|
CCCCC(C)C1CC1
|
C1CC1
| 128.215
| 38.381
| 2.069
| 1
| 0
|
23,278
| 2.83539
| 1.4969
| 1.13938
| 2.5155
| 67.92
| -0.2532
| -0.0178
| 0.2355
| 1,055.7204
| 0.124063
| -474.962701
| -474.954799
| -474.953855
| -474.995284
| 30.29
|
ON=C1C2OC2CC1O
|
ON=C1C(O)CC2OC12
| false
|
CCC1C(C)CC2CC21
|
N=C1CCC2OC12
| 129.115
| 28.5063
| -0.6514
| 4
| 2
|
59,408
| 2.88442
| 1.01451
| 0.98212
| 4.3965
| 85.25
| -0.2316
| 0.0367
| 0.2683
| 1,352.4638
| 0.180871
| -383.264868
| -383.254702
| -383.253758
| -383.299596
| 37.313
|
CN(C)C1CC1(C)C#N
|
CN(C)C1CC1(C)C#N
| true
|
CCC1(C)CC1C(C)C
|
C1CC1
| 124.187
| 35.812
| 0.85018
| 2
| 0
|
24,965
| 5.10315
| 1.33418
| 1.06465
| 4.9026
| 65.33
| -0.2158
| -0.035
| 0.1808
| 1,030.7372
| 0.090375
| -456.607042
| -456.600569
| -456.599625
| -456.638114
| 24.862
|
O=C1OC2=C(O1)C=CC2
|
O=c1oc2c(o1)CC=C2
| false
|
CC1CC2CCCC2C1
|
O=c1oc2c(o1)CC=C2
| 124.095
| 29.982
| 0.8021
| 3
| 0
|
46,223
| 2.8456
| 1.35189
| 1.0752
| 3.5327
| 74.17
| -0.254
| 0.0009
| 0.2549
| 1,113.8891
| 0.111668
| -416.728489
| -416.720413
| -416.719468
| -416.761359
| 30.194
|
N=C1OCC11NC1C#C
|
C#CC1NC12COC2=N
| false
|
CCC1CC12CCC2C
|
N=C1OCC12CN2
| 122.127
| 32.1664
| -0.66233
| 3
| 2
|
91,033
| 2.08932
| 1.95874
| 1.60412
| 2.764
| 73.65
| -0.2423
| 0.0686
| 0.3109
| 966.1457
| 0.158915
| -422.966737
| -422.958919
| -422.957975
| -422.998457
| 31.7
|
CC12C3OC3C1CC2O
|
CC12C(O)CC1C1OC12
| false
|
CC1CC2C3CC3C12C
|
C1CC2C1C1OC21
| 126.155
| 30.8818
| 0.1545
| 2
| 1
|
80,554
| 2.80136
| 1.27792
| 1.15647
| 1.297
| 83.72
| -0.2322
| 0.0169
| 0.2491
| 1,180.1902
| 0.183791
| -387.088288
| -387.07971
| -387.078765
| -387.121207
| 33.917
|
CC1C2CC(O)C=CC12
|
CC1C2C=CC(O)CC12
| false
|
CC1CCC2C(C)C2C1
|
C1=CC2CC2CC1
| 124.183
| 35.9078
| 1.1893
| 1
| 1
|
18,772
| 4.03705
| 2.37724
| 2.08708
| 1.9172
| 70.38
| -0.2158
| 0.0844
| 0.3003
| 732.7244
| 0.143876
| -326.63963
| -326.633555
| -326.632611
| -326.669381
| 25.042
|
CC12C3C1N1C3CC21
|
CC12C3C4CC1N4C32
| false
|
CC12C3CC4C3C1C42
|
C1C2C3C4C1N2C34
| 107.156
| 29.417
| 0.4612
| 1
| 0
|
12,649
| 3.30981
| 1.98846
| 1.29823
| 5.5077
| 67.67
| -0.2377
| -0.0517
| 0.186
| 923.2727
| 0.131472
| -379.954631
| -379.94692
| -379.945976
| -379.986765
| 28.407
|
CC1CNC(=N)C1=O
|
CC1CNC(=N)C1=O
| true
|
CC1CCC(C)C1C
|
N=C1NCCC1=O
| 112.132
| 29.9004
| -0.22793
| 2
| 2
|
20,520
| 4.91653
| 1.60773
| 1.22061
| 4.2601
| 65.17
| -0.2421
| -0.0363
| 0.2057
| 932.0142
| 0.108474
| -378.76844
| -378.761248
| -378.760304
| -378.800381
| 25.777
|
CC(=O)C1=NNC=C1
|
CC(=O)c1cc[nH]n1
| false
|
CC(C)C1CCCC1
|
c1cn[nH]c1
| 110.116
| 28.5922
| 0.6123
| 2
| 1
|
68,081
| 2.50408
| 1.66728
| 1.22109
| 1.5877
| 77.99
| -0.244
| 0.0705
| 0.3145
| 1,088.0817
| 0.182753
| -424.220573
| -424.212099
| -424.211155
| -424.252811
| 34.106
|
CC12CC(O)(C1)COC2
|
CC12COCC(O)(C1)C2
| false
|
CC12CCCC(C)(C1)C2
|
C1OCC2CC1C2
| 128.171
| 33.1098
| 0.5478
| 2
| 1
|
95,067
| 2.70516
| 1.48518
| 1.18125
| 1.3142
| 84.67
| -0.2359
| 0.0798
| 0.3157
| 1,157.9968
| 0.208366
| -388.286834
| -388.278737
| -388.277793
| -388.318853
| 33.406
|
CC1COC2CC(C2)C1
|
CC1COC2CC(C1)C2
| false
|
CC1CCC2CC(C1)C2
|
C1COC2CC(C1)C2
| 126.199
| 36.245
| 1.8214
| 1
| 0
|
95,521
| 2.54524
| 1.61289
| 1.2747
| 2.6653
| 77.37
| -0.2413
| 0.0028
| 0.2441
| 1,060.1302
| 0.159262
| -423.009684
| -423.001553
| -423.000609
| -423.042048
| 31.785
|
CC1OCC=CC11CO1
|
CC1OCC=CC12CO2
| false
|
CC1CCCCC12CC2
|
C1=CC2(COC1)CO2
| 126.155
| 33.237
| 0.7303
| 2
| 0
|
70,345
| 2.73182
| 1.86988
| 1.54603
| 0.3185
| 77.62
| -0.2078
| 0.0883
| 0.2961
| 953.6805
| 0.172717
| -403.088503
| -403.081259
| -403.080315
| -403.119494
| 30.651
|
CC12CC1OC1CN2C1
|
CC12CC1OC1CN2C1
| true
|
CC12CC1CC1CC2C1
|
C1C2OC3CN(C3)C12
| 125.171
| 33.256
| 0.2318
| 2
| 0
|
105,780
| 2.17299
| 1.46733
| 1.11849
| 2.2997
| 78.31
| -0.2376
| -0.0262
| 0.2113
| 1,203.2363
| 0.181342
| -424.250549
| -424.240976
| -424.240031
| -424.28577
| 34.782
|
CCC1(CCCO1)C=O
|
CCC1(C=O)CCCO1
| false
|
CCC1(CC)CCCC1
|
C1CCOC1
| 128.171
| 34.272
| 1.1445
| 2
| 0
|
93,712
| 2.52985
| 1.19367
| 1.1154
| 4.7899
| 82.51
| -0.2474
| 0.0363
| 0.2837
| 1,251.9251
| 0.183266
| -383.299296
| -383.289899
| -383.288955
| -383.333733
| 35.471
|
CC1CCC(C)(N1)C#N
|
CC1CCC(C)(C#N)N1
| false
|
CCC1(C)CCC(C)C1
|
C1CCNC1
| 124.187
| 35.8497
| 1.04058
| 2
| 1
|
80,977
| 2.27851
| 1.71578
| 1.58049
| 1.5629
| 82.47
| -0.2361
| 0.0106
| 0.2467
| 1,016.6533
| 0.184
| -387.096485
| -387.088463
| -387.087519
| -387.128173
| 33.248
|
CC12CC(CC=C1)C2O
|
CC12C=CCC(C1)C2O
| false
|
CC1C2CCCC1(C)C2
|
C1=CC2CC(C1)C2
| 124.183
| 35.9778
| 1.3334
| 1
| 1
|
77,627
| 2.17668
| 1.4375
| 1.27874
| 3.2449
| 78.41
| -0.2562
| 0.0116
| 0.2677
| 1,116.3829
| 0.146501
| -401.934586
| -401.925643
| -401.924699
| -401.967947
| 33.102
|
CC1C2(C)OCC12C#N
|
CC1C2(C#N)COC12C
| false
|
CCC12CCC1(C)C2C
|
C1OC2CC12
| 123.155
| 31.567
| 0.93498
| 2
| 0
|
65,748
| 2.8554
| 1.21159
| 1.10429
| 1.4074
| 73.14
| -0.2495
| -0.0346
| 0.2149
| 1,166.1407
| 0.14586
| -439.122137
| -439.11289
| -439.111946
| -439.156463
| 33.555
|
CC1(CCC1=O)NC=O
|
CC1(NC=O)CCC1=O
| false
|
CCCC1(C)CCC1C
|
O=C1CCC1
| 127.143
| 31.8457
| -0.146
| 2
| 1
|
71,052
| 2.45545
| 2.16687
| 1.33099
| 2.7311
| 81.1
| -0.2312
| -0.0367
| 0.1945
| 989.612
| 0.158658
| -381.981855
| -381.973733
| -381.972788
| -382.014021
| 31.867
|
CC12CC3=NCC1(C)N23
|
CC12CN=C3CC1(C)N32
| false
|
CC12CCC3CC1(C)C32
|
C1N=C2CC3C1N23
| 122.171
| 35.568
| 0.6352
| 2
| 0
|
48,958
| 3.22332
| 1.63234
| 1.39564
| 1.1758
| 75.63
| -0.2272
| -0.035
| 0.1922
| 960.4569
| 0.149718
| -401.895443
| -401.888531
| -401.887587
| -401.926903
| 27.723
|
O=CC12CN3CC1CC23
|
O=CC12CN3CC1CC32
| false
|
CCC12CC3CC1CC32
|
C1C2CN3CC2C13
| 123.155
| 31.965
| -0.1106
| 2
| 0
|
129,415
| 5.06086
| 1.04683
| 0.86895
| 2.0033
| 67.31
| -0.2265
| -0.0294
| 0.1971
| 1,232.0959
| 0.103177
| -466.198699
| -466.190967
| -466.190023
| -466.231554
| 28.567
|
NC(=N)NC1=NOC=N1
|
N=C(N)Nc1ncon1
| false
|
CC(C)CC1CCCC1
|
c1ncon1
| 127.107
| 29.8348
| -0.62503
| 4
| 3
|
6,571
| 3.56145
| 1.67018
| 1.44576
| 1.1243
| 74.87
| -0.2461
| 0.0821
| 0.3282
| 963.7709
| 0.175615
| -348.980105
| -348.971709
| -348.970765
| -349.011952
| 33.309
|
CC1(C)CC2(O)CC12
|
CC1(C)CC2(O)CC12
| true
|
CC1(C)CC2(C)CC12
|
C1CC2CC12
| 112.172
| 31.4548
| 1.1673
| 1
| 1
|
25,885
| 4.24679
| 1.10103
| 0.87807
| 4.4054
| 70.33
| -0.212
| -0.011
| 0.201
| 1,242.8984
| 0.114787
| -450.17208
| -450.163894
| -450.16295
| -450.205107
| 31.021
|
NC(=N)C1=COC(N)=N1
|
N=C(N)c1coc(N)n1
| false
|
CC1CCC(C(C)C)C1
|
c1cocn1
| 126.119
| 31.9315
| -0.45913
| 4
| 3
|
85,305
| 2.45336
| 1.83576
| 1.31997
| 5.0095
| 71.64
| -0.2414
| 0.0118
| 0.2532
| 1,004.1278
| 0.149816
| -439.099653
| -439.092215
| -439.091271
| -439.131409
| 29.403
|
CC1OC(=O)C2CC1N2
|
CC1OC(=O)C2CC1N2
| true
|
CC1CC(C)C2CC1C2
|
O=C1OCC2CC1N2
| 127.143
| 30.8827
| -0.3378
| 3
| 1
|
130,705
| 5.32437
| 1.05379
| 0.92424
| 3.7823
| 68.42
| -0.2134
| 0.0264
| 0.2399
| 1,210.6325
| 0.11472
| -450.137841
| -450.130122
| -450.129178
| -450.170648
| 28.415
|
O=C1NN=C(N1)N1CC1
|
O=c1[nH]nc(N2CC2)[nH]1
| false
|
CC1CCC(C2CC2)C1
|
O=c1[nH]nc(N2CC2)[nH]1
| 126.119
| 31.4214
| -1.082
| 3
| 2
|
67,772
| 3.21094
| 1.6671
| 1.3484
| 2.4808
| 69.35
| -0.2226
| -0.0177
| 0.205
| 930.5277
| 0.112551
| -420.607892
| -420.601025
| -420.60008
| -420.638806
| 28.025
|
OC12C=CC3C1C2C3=O
|
O=C1C2C=CC3(O)C1C23
| false
|
CC1C2CCC3(C)C1C23
|
O=C1C2C=CC3C1C23
| 122.123
| 29.5668
| -0.2678
| 2
| 1
|
81,069
| 2.75266
| 1.40808
| 1.14353
| 0.7179
| 75.55
| -0.2386
| 0.0641
| 0.3026
| 1,132.495
| 0.158046
| -422.931325
| -422.922992
| -422.922047
| -422.964994
| 31.57
|
CC1C2CC1(O2)C1CO1
|
CC1C2CC1(C1CO1)O2
| false
|
CC1C2CC1(C1CC1)C2
|
C1OC1C12CC(C1)O2
| 126.155
| 31.125
| 0.5626
| 2
| 0
|
93,954
| 3.97438
| 0.94513
| 0.82473
| 1.511
| 78.98
| -0.2473
| 0.0808
| 0.3281
| 1,444.2967
| 0.18259
| -424.212176
| -424.203181
| -424.202237
| -424.246861
| 33.198
|
CC1COC(C1)C1CO1
|
CC1COC(C2CO2)C1
| false
|
CC1CCC(C2CC2)C1
|
C1COC(C2CO2)C1
| 128.171
| 33.261
| 0.8102
| 2
| 0
|
74,920
| 2.76787
| 1.49435
| 1.32576
| 0.437
| 88.1
| -0.2089
| 0.0277
| 0.2366
| 1,105.8106
| 0.18333
| -349.943204
| -349.935056
| -349.934111
| -349.975314
| 32.84
|
CC1=CC2CC3C1C23C
|
CC1=CC2CC3C1C23C
| true
|
CC1CC2CC3C1C23C
|
C1=CC2C3CC1C23
| 120.195
| 36.951
| 2.2185
| 0
| 0
|
131,984
| 4.77339
| 1.08872
| 0.88741
| 3.5584
| 68
| -0.2316
| -0.0917
| 0.1399
| 1,192.9313
| 0.090714
| -485.999857
| -485.992351
| -485.991406
| -486.032098
| 27.671
|
NC1=NNC(=C1)N(=O)=O
|
Nc1cc([N+](=O)[O-])[nH]n1
| false
|
CC1CCC(C(C)C)C1
|
c1cn[nH]c1
| 128.091
| 29.6545
| -0.0999
| 4
| 2
|
60,763
| 4.20399
| 0.81672
| 0.70672
| 2.3597
| 74.16
| -0.2544
| -0.0314
| 0.223
| 1,532.7837
| 0.133736
| -455.182291
| -455.172366
| -455.171422
| -455.219278
| 33.457
|
CN(C=N)C(=O)CC=O
|
CN(C=N)C(=O)CC=O
| true
|
CCCC(C)C(C)CC
| 128.131
| 32.2347
| -0.35913
| 3
| 1
|
|
65,454
| 4.06457
| 0.78028
| 0.74518
| 3.5854
| 72.05
| -0.2592
| -0.0339
| 0.2253
| 1,490.0495
| 0.121523
| -437.884206
| -437.874904
| -437.87396
| -437.919278
| 32.786
|
OC1(CC1CC=O)C#N
|
N#CC1(O)CC1CC=O
| false
|
CCCC1CC1(C)CC
|
C1CC1
| 125.127
| 29.3508
| -0.15002
| 3
| 1
|
133,601
| 2.66773
| 1.38383
| 1.11356
| 3.618
| 51.61
| -0.2644
| -0.0453
| 0.2191
| 1,038.9298
| 0.084971
| -584.239223
| -584.231251
| -584.230307
| -584.272853
| 28.27
|
FC(F)(F)C1NCC1=O
|
O=C1CNC1C(F)(F)F
| false
|
CC1CCC1C(C)(C)C
|
O=C1CNC1
| 139.076
| 22.8527
| 0.0896
| 2
| 1
|
76,626
| 2.22478
| 1.44188
| 1.15317
| 1.0863
| 89.8
| -0.1996
| 0.0794
| 0.279
| 1,237.8343
| 0.21548
| -368.368195
| -368.35801
| -368.357066
| -368.402651
| 39.315
|
CC1C(C)N1C1(C)CC1
|
CC1C(C)N1C1(C)CC1
| true
|
CC1C(C)C1C1(C)CC1
|
C1CC1N1CC1
| 125.215
| 38.402
| 1.6315
| 1
| 0
|
71,455
| 4.14633
| 1.40073
| 1.25672
| 2.4899
| 69.16
| -0.242
| 0.0235
| 0.2655
| 989.6332
| 0.125644
| -437.861664
| -437.854696
| -437.853751
| -437.892769
| 28.164
|
OC12CC3C1C2OC3=N
|
N=C1OC2C3C1CC23O
| false
|
CC1CC2C3C1CC23C
|
N=C1OC2C3CC1C32
| 125.127
| 29.1465
| -0.25673
| 3
| 2
|
128,377
| 2.78077
| 1.57952
| 1.01371
| 0.8435
| 73.48
| -0.2314
| -0.0439
| 0.1875
| 1,110.8409
| 0.113787
| -450.114341
| -450.106145
| -450.105201
| -450.147805
| 29.279
|
CNC1=NOC=NC1=N
|
CNc1nocnc1=N
| false
|
CCC1CCCCC1C
|
N=c1cnocn1
| 126.119
| 29.6994
| -0.40923
| 5
| 2
|
17,430
| 2.78008
| 2.7423
| 1.96455
| 2.0806
| 63
| -0.2369
| 0.0794
| 0.3162
| 750.8297
| 0.130292
| -383.68057
| -383.673832
| -383.672888
| -383.711015
| 26.995
|
CC12OC3C(C13)C2O
|
CC12OC3C(C1O)C32
| false
|
CC1C2C3CC1(C)C32
|
C1C2OC3C1C23
| 112.128
| 26.2648
| -0.2356
| 2
| 1
|
38,629
| 3.50666
| 1.99545
| 1.68673
| 1.3056
| 69.98
| -0.2429
| 0.0661
| 0.3091
| 828.4527
| 0.139194
| -421.749509
| -421.743837
| -421.742893
| -421.779153
| 25.025
|
C1C2OC34COC(C13)C24
|
C1C2OC34COC(C13)C24
| true
|
C1CC23CC4CC2C1C43
|
C1C2OC34COC(C13)C24
| 124.139
| 28.941
| 0.1725
| 2
| 0
|
132,995
| 3.77123
| 1.09686
| 0.85426
| 4.7225
| 79.96
| -0.1926
| -0.0129
| 0.1796
| 1,279.3687
| 0.124325
| -442.062481
| -442.054248
| -442.053304
| -442.095423
| 30.621
|
CN=C1C=CNC(F)=C1
|
CN=c1cc[nH]c(F)c1
| false
|
CCC1CCCC(C)C1
|
N=c1cc[nH]cc1
| 126.134
| 32.2377
| 0.6843
| 1
| 1
|
37,645
| 3.26979
| 2.37181
| 2.10755
| 1.1635
| 71.57
| -0.2141
| 0.0533
| 0.2674
| 747.7544
| 0.140772
| -380.776947
| -380.771821
| -380.770877
| -380.806055
| 23.279
|
C1C2C3C4C5C(C2N15)N34
|
C1C2C3C4C(C5C2N45)N13
| false
|
C1C2C3C1C1C4C2C3C14
|
C1C2C3C4C(C5C2N45)N13
| 120.155
| 30.975
| -0.8824
| 2
| 0
|
120,475
| 3.32395
| 0.93114
| 0.84503
| 2.7412
| 79.12
| -0.222
| 0.0616
| 0.2836
| 1,443.5747
| 0.193346
| -441.450426
| -441.44043
| -441.439486
| -441.485514
| 37.1
|
CC1C(O)CN1CCO
|
CC1C(O)CN1CCO
| true
|
CCCC1CC(C)C1C
|
C1CNC1
| 131.175
| 34.1276
| -0.9563
| 3
| 2
|
5,344
| 6.05518
| 1.60913
| 1.27129
| 0.0381
| 73.11
| -0.2552
| -0.0642
| 0.191
| 877.5856
| 0.085425
| -340.395788
| -340.389546
| -340.388602
| -340.426167
| 23.373
|
C#CC1=NC=CN=C1
|
C#Cc1cnccn1
| false
|
CCC1CCCCC1
|
c1cnccn1
| 104.112
| 29.967
| 0.4579
| 2
| 0
|
48,770
| 3.09764
| 1.31229
| 1.05487
| 2.6548
| 69.79
| -0.246
| -0.0392
| 0.2068
| 1,112.9917
| 0.123397
| -437.895126
| -437.887343
| -437.886399
| -437.927864
| 29.218
|
O=CC12CN1CC(=O)C2
|
O=CC12CC(=O)CN1C2
| false
|
CCC12CC(C)CC1C2
|
O=C1CC2CN2C1
| 125.127
| 29.992
| -0.7875
| 3
| 0
|
127,717
| 3.37867
| 1.31332
| 0.9571
| 7.2215
| 75.44
| -0.2671
| -0.0268
| 0.2402
| 1,165.2036
| 0.113042
| -413.014536
| -413.005985
| -413.005041
| -413.048076
| 29.754
|
CN1N=NC(C#N)=C1C
|
Cc1c(C#N)nnn1C
| false
|
CCC1CCC(C)C1C
|
c1c[nH]nn1
| 122.131
| 30.455
| -0.0048
| 4
| 0
|
6,017
| 2.56352
| 1.73126
| 1.38266
| 4.4962
| 74.64
| -0.2584
| 0.031
| 0.2893
| 1,016.8878
| 0.175299
| -345.202239
| -345.192368
| -345.191424
| -345.236034
| 36.526
|
CC(C)C(C)(N)C#N
|
CC(C)C(C)(N)C#N
| true
|
CCC(C)(C)C(C)C
| 112.176
| 33.0434
| 0.88338
| 2
| 1
|
|
93,369
| 2.71537
| 1.60186
| 1.22229
| 4.9763
| 71.41
| -0.2515
| -0.0023
| 0.2492
| 1,048.7843
| 0.149353
| -439.097205
| -439.08931
| -439.088366
| -439.129774
| 30.232
|
CC1COC(=O)C2NC12
|
CC1COC(=O)C2NC12
| true
|
CC1CCC(C)C2CC12
|
O=C1OCCC2NC12
| 127.143
| 30.8347
| -0.4803
| 3
| 1
|
4,447
| 3.60802
| 1.95897
| 1.28092
| 5.226
| 53.51
| -0.2102
| 0.038
| 0.2482
| 864.9687
| 0.084719
| -451.838037
| -451.830983
| -451.830039
| -451.869106
| 26.194
|
NC1=C(N)OC(=O)O1
|
Nc1oc(=O)oc1N
| false
|
CC1CC(C)C(C)C1
|
O=c1occo1
| 116.076
| 26.0688
| -0.6028
| 5
| 2
|
38,113
| 3.0365
| 2.01913
| 1.43856
| 1.5948
| 73.29
| -0.226
| -0.0072
| 0.2188
| 889.5295
| 0.127322
| -400.754478
| -400.748233
| -400.747289
| -400.784841
| 25.825
|
C1C2C=CC3OC=NC123
|
C1=CC2OC=NC23CC13
| false
|
C1CC2CCC3CC23C1
|
C1=CC2OC=NC23CC13
| 121.139
| 33.343
| 0.742
| 2
| 0
|
72,552
| 2.37385
| 2.00063
| 1.50753
| 4.0431
| 71.32
| -0.2296
| 0.0213
| 0.2509
| 942.5631
| 0.149521
| -439.129841
| -439.122352
| -439.121408
| -439.16134
| 30.038
|
CC12CC(CO1)NC2=O
|
CC12CC(CO1)NC2=O
| true
|
CC1CC2CCC1(C)C2
|
O=C1NC2COC1C2
| 127.143
| 30.9047
| -0.3362
| 2
| 1
|
120,769
| 2.92894
| 0.96367
| 0.82079
| 2.0826
| 79.74
| -0.2341
| 0.0676
| 0.3017
| 1,480.8788
| 0.183051
| -420.334818
| -420.325305
| -420.32436
| -420.370281
| 34.267
|
COCC1NC1C1CN1
|
COCC1NC1C1CN1
| true
|
CCCC1CC1C1CC1
|
C1NC1C1CN1
| 128.175
| 34.3784
| -1.055
| 3
| 2
|
15,485
| 3.76533
| 1.87313
| 1.2607
| 6.7586
| 63.1
| -0.2439
| -0.074
| 0.1699
| 887.9499
| 0.095701
| -398.651897
| -398.644748
| -398.643804
| -398.683811
| 25.167
|
O=CC1=CCNC1=O
|
O=CC1=CCNC1=O
| true
|
CCC1CCCC1C
|
O=C1C=CCN1
| 111.1
| 27.1567
| -0.7585
| 2
| 1
|
40,247
| 2.71963
| 1.60011
| 1.22138
| 1.3324
| 82.28
| -0.2167
| 0.08
| 0.2967
| 1,089.0067
| 0.185673
| -383.225541
| -383.217837
| -383.216893
| -383.25753
| 31.391
|
C1NC11CCCN2CC12
|
C1CN2CC2C2(C1)CN2
| false
|
C1CC2CC2C2(C1)CC2
|
C1CN2CC2C2(C1)CN2
| 124.187
| 35.3287
| -0.1936
| 2
| 1
|
126,938
| 6.31779
| 0.79826
| 0.71835
| 3.6036
| 76.31
| -0.1899
| 0.0525
| 0.2424
| 1,570.6213
| 0.149822
| -431.478551
| -431.469294
| -431.46835
| -431.5129
| 33.663
|
CCNC1=NC(N)=NN1
|
CCNc1nc(N)n[nH]1
| false
|
CCCC1CCC(C)C1
|
c1nc[nH]n1
| 127.151
| 34.9588
| -0.1813
| 4
| 3
|
6,355
| 5.06157
| 1.13003
| 0.97275
| 3.3303
| 59.28
| -0.2481
| -0.0049
| 0.2432
| 1,159.1958
| 0.117694
| -437.007339
| -436.998618
| -436.997674
| -437.041777
| 29.925
|
COC(=O)CC(N)=O
|
COC(=O)CC(N)=O
| true
|
CCC(C)CC(C)C
| 117.104
| 25.8274
| -0.9652
| 3
| 1
|
|
47,145
| 3.34678
| 1.34201
| 1.02902
| 4.6903
| 73.15
| -0.2486
| -0.0321
| 0.2165
| 1,129.6907
| 0.125281
| -437.907897
| -437.900081
| -437.899137
| -437.940709
| 28.903
|
O=C1NCC=C1C1CO1
|
O=C1NCC=C1C1CO1
| true
|
CC1CCCC1C1CC1
|
O=C1NCC=C1C1CO1
| 125.127
| 30.8327
| -0.5586
| 2
| 1
|
20,767
| 3.55749
| 1.92493
| 1.25882
| 1.3157
| 62.26
| -0.284
| -0.0498
| 0.2341
| 877.9955
| 0.084386
| -377.539077
| -377.532196
| -377.531252
| -377.57048
| 24.313
|
CC1=NOC=C1C#N
|
Cc1nocc1C#N
| false
|
CCC1CCCC1C
|
c1cnoc1
| 108.1
| 25.955
| 0.8547
| 3
| 0
|
46,124
| 5.55025
| 0.9047
| 0.80474
| 1.2209
| 62.73
| -0.2928
| -0.0156
| 0.2771
| 1,314.4053
| 0.100809
| -473.871795
| -473.863849
| -473.862905
| -473.905409
| 27.771
|
O=C1COC(CC#N)O1
|
N#CCC1OCC(=O)O1
| false
|
CCCC1CCC(C)C1
|
O=C1COCO1
| 127.099
| 26.062
| -0.20042
| 4
| 0
|
47,837
| 2.29738
| 1.8673
| 1.20746
| 1.5512
| 75.71
| -0.241
| -0.005
| 0.236
| 1,042.5945
| 0.150284
| -435.272663
| -435.264772
| -435.263827
| -435.304925
| 30.618
|
N=C1NC=NCCCO1
|
N=C1NC=NCCCO1
| true
|
CC1CCCCCCC1
|
N=C1NC=NCCCO1
| 127.147
| 34.7904
| -0.04063
| 3
| 2
|
93,889
| 2.20068
| 1.4788
| 1.10401
| 4.7975
| 71.58
| -0.2326
| -0.0087
| 0.2239
| 1,152.4705
| 0.158534
| -460.172295
| -460.163052
| -460.162107
| -460.207086
| 33.984
|
OC1CCC(O)C1C=O
|
O=CC1C(O)CCC1O
| false
|
CCC1C(C)CCC1C
|
C1CCCC1
| 130.143
| 30.8016
| -0.6829
| 3
| 2
|
123,959
| 3.48919
| 1.62465
| 1.15165
| 5.4285
| 66.28
| -0.2615
| -0.0373
| 0.2242
| 996.6979
| 0.115358
| -453.915018
| -453.908496
| -453.907552
| -453.94604
| 25.476
|
C1COC2=NON=C2C1
|
C1COc2nonc2C1
| false
|
C1CCC2CCCC2C1
|
C1COc2nonc2C1
| 126.115
| 28.114
| 0.3946
| 4
| 0
|
127,328
| 3.03058
| 1.47835
| 1.00602
| 4.3342
| 82.8
| -0.2189
| -0.0353
| 0.1836
| 1,161.0849
| 0.137214
| -414.207906
| -414.199416
| -414.198472
| -414.241282
| 30.969
|
CN1C=NC(=N)C(C)=N1
|
Cc1nn(C)cnc1=N
| false
|
CC1CCC(C)C(C)C1
|
N=c1cn[nH]cn1
| 124.147
| 31.5947
| -0.39701
| 4
| 1
|
110,785
| 2.69395
| 1.57563
| 1.32073
| 4.6225
| 64.25
| -0.2512
| 0.0438
| 0.2949
| 1,002.9021
| 0.124866
| -475.03163
| -475.023795
| -475.022851
| -475.064342
| 28.974
|
COC1C2NC(=O)OC12
|
COC1C2NC(=O)OC21
| false
|
CCC1C2CC(C)CC12
|
O=C1NC2CC2O1
| 129.115
| 27.9897
| -0.508
| 3
| 1
|
120,592
| 3.94864
| 0.76813
| 0.72673
| 5.0818
| 78.59
| -0.249
| 0.0247
| 0.2737
| 1,602.1385
| 0.157724
| -419.180253
| -419.170067
| -419.169122
| -419.216031
| 35.792
|
COCC1CC1(N)C#N
|
COCC1CC1(N)C#N
| true
|
CCCC1CC1(C)CC
|
C1CC1
| 126.159
| 32.5144
| -0.12622
| 3
| 1
|
117,654
| 2.78184
| 1.01929
| 0.91473
| 2.939
| 77.8
| -0.2476
| 0.0561
| 0.3037
| 1,401.8476
| 0.202557
| -462.562858
| -462.551661
| -462.550717
| -462.598606
| 42.061
|
CC(O)C(C)(O)CCO
|
CC(O)C(C)(O)CCO
| true
|
CCCC(C)(C)C(C)C
| 134.175
| 34.0074
| -0.4994
| 3
| 3
|
|
76,080
| 2.23781
| 1.39701
| 1.22625
| 4.4852
| 66.64
| -0.2535
| -0.003
| 0.2504
| 1,073.5136
| 0.112143
| -453.970585
| -453.961697
| -453.960753
| -454.004664
| 32.178
|
NC(=O)C1C(O)C1C#N
|
N#CC1C(O)C1C(N)=O
| false
|
CCC1C(C)C1C(C)C
|
C1CC1
| 126.115
| 27.7942
| -1.39782
| 3
| 2
|
113,574
| 4.32467
| 0.94242
| 0.86339
| 2.3818
| 82.6
| -0.2266
| 0.0112
| 0.2378
| 1,380.9432
| 0.172222
| -403.132192
| -403.123535
| -403.122591
| -403.166129
| 32.837
|
OCC1NC11CCC=C1
|
OCC1NC12C=CCC2
| false
|
CCC1CC12CCCC2
|
C1=CC2(CC1)CN2
| 125.171
| 35.1145
| 0.0393
| 2
| 2
|
74,567
| 2.8313
| 1.18605
| 1.05891
| 3.5899
| 82.83
| -0.2241
| -0.0166
| 0.2075
| 1,224.075
| 0.159156
| -385.905803
| -385.897422
| -385.896477
| -385.938885
| 31.881
|
CC1=CC2C(C1)C2C=O
|
CC1=CC2C(C=O)C2C1
| false
|
CCC1C2CC(C)CC12
|
C1=CC2CC2C1
| 122.167
| 34.908
| 1.3975
| 1
| 0
|
127,830
| 4.63782
| 1.07078
| 0.87559
| 4.7037
| 71.79
| -0.2374
| -0.0373
| 0.2001
| 1,261.8178
| 0.113998
| -446.291576
| -446.283301
| -446.282356
| -446.324931
| 29.665
|
CN=C(N)C1=NNN=N1
|
CN=C(N)c1nn[nH]n1
| false
|
CCC(C)C1CCCC1
|
c1nn[nH]n1
| 126.123
| 30.8261
| -1.4652
| 4
| 2
|
57,457
| 2.90923
| 1.3341
| 1.21524
| 2.9162
| 77.37
| -0.249
| 0.071
| 0.3201
| 1,138.2468
| 0.180709
| -424.193881
| -424.184851
| -424.183907
| -424.227021
| 35.652
|
CC(C)(O)C1CC2OC12
|
CC(C)(O)C1CC2OC21
| false
|
CC(C)(C)C1CC2CC21
|
C1CC2OC12
| 128.171
| 33.0658
| 0.5446
| 2
| 1
|
102,200
| 2.98511
| 0.8711
| 0.76416
| 3.2857
| 79.67
| -0.3288
| 0.0044
| 0.3332
| 1,492.4206
| 0.158318
| -382.110237
| -382.100096
| -382.099152
| -382.14697
| 35.285
|
CCC(CC#N)CC#N
|
CCC(CC#N)CC#N
| true
|
CCCC(CC)CCC
| 122.171
| 34.241
| 1.83996
| 2
| 0
|
|
114,227
| 4.65878
| 0.90789
| 0.83048
| 2.2477
| 82.21
| -0.2238
| 0.0214
| 0.2452
| 1,412.6851
| 0.17177
| -403.125661
| -403.116969
| -403.116024
| -403.159351
| 33.169
|
OCC1CC2(CN2)C=C1
|
OCC1C=CC2(CN2)C1
| false
|
CCC1CCC2(CC2)C1
|
C1=CC2(CC1)CN2
| 125.171
| 35.0665
| -0.1032
| 2
| 2
|
102,369
| 1.91894
| 1.38399
| 1.17443
| 1.8778
| 76.01
| -0.2321
| -0.0427
| 0.1894
| 1,214.4202
| 0.166966
| -440.288168
| -440.277394
| -440.27645
| -440.324023
| 37.677
|
CCC(NC)(C=O)C=O
|
CCC(C=O)(C=O)NC
| false
|
CCC(CC)(CC)CC
| 129.159
| 34.2097
| -0.2476
| 3
| 1
|
|
90,405
| 2.19059
| 1.47162
| 1.27401
| 1.1456
| 85.86
| -0.2347
| 0.071
| 0.3057
| 1,180.9369
| 0.203561
| -388.266945
| -388.256799
| -388.255855
| -388.300878
| 39.12
|
CC1CC2C(C)(C)C12O
|
CC1CC2C(C)(C)C12O
| true
|
CC1CC2C(C)(C)C12C
|
C1CC2CC12
| 126.199
| 36.0018
| 1.4133
| 1
| 1
|
61,113
| 2.49463
| 1.16722
| 1.00138
| 2.5179
| 80.68
| -0.2494
| -0.028
| 0.2214
| 1,244.7738
| 0.130485
| -384.627975
| -384.617711
| -384.616767
| -384.663273
| 36.889
|
CC(CC#C)(C=O)C#C
|
C#CCC(C)(C#C)C=O
| false
|
CCCC(C)(CC)CC
| 120.151
| 36.454
| 0.8481
| 1
| 0
|
|
92,102
| 2.62567
| 1.65142
| 1.37959
| 1.222
| 81.71
| -0.2419
| 0.0773
| 0.3191
| 1,047.0922
| 0.18408
| -387.076263
| -387.068288
| -387.067344
| -387.108163
| 32.592
|
CC12CC3CC(O)C1C23
|
CC12CC3CC(O)C1C32
| false
|
CC1CC2CC3(C)C1C23
|
C1CC2C3CC1C23
| 124.183
| 33.8178
| 1.0232
| 1
| 1
|
78,934
| 2.61444
| 1.97341
| 1.50533
| 1.6962
| 81.17
| -0.2102
| 0.0824
| 0.2926
| 968.0941
| 0.171518
| -365.927213
| -365.919619
| -365.918674
| -365.958749
| 30.877
|
CC1C2C3C4C(N13)C24C
|
CC1C2C3C4C(N13)C24C
| true
|
CC1C2C3C1C1(C)C2C31
|
C1C2C3C4C2N1C34
| 121.183
| 33.964
| 0.7072
| 1
| 0
|
112,470
| 3.53898
| 1.04336
| 0.83512
| 3.1001
| 75.44
| -0.2155
| -0.0025
| 0.213
| 1,331.8846
| 0.148833
| -439.129759
| -439.121164
| -439.12022
| -439.163256
| 32.161
|
OCC1CC(=O)NC=C1
|
O=C1CC(CO)C=CN1
| false
|
CCC1CCCC(C)C1
|
O=C1CCC=CN1
| 127.143
| 32.4755
| -0.3715
| 2
| 2
|
30,580
| 6.86743
| 0.65473
| 0.61778
| 3.3906
| 84.68
| -0.215
| -0.0169
| 0.1982
| 1,741.1155
| 0.113607
| -416.807332
| -416.798792
| -416.797848
| -416.84228
| 29.892
|
OCC#CC1=NC=CN1
|
OCC#Cc1ncc[nH]1
| false
|
CCCCC1CCCC1
|
c1c[nH]cn1
| 122.127
| 32.5515
| -0.2465
| 2
| 2
|
133,779
| 3.07652
| 1.05749
| 0.96119
| 1.3425
| 62.27
| -0.245
| 0.0832
| 0.3282
| 1,255.1754
| 0.131497
| -549.488022
| -549.479069
| -549.478125
| -549.522422
| 32.416
|
CCN1CC1C(F)(F)F
|
CCN1CC1C(F)(F)F
| true
|
CCC1CC1C(C)(C)C
|
C1CN1
| 139.12
| 27.09
| 1.2528
| 1
| 0
|
69,532
| 2.90522
| 1.50399
| 1.35237
| 0.1453
| 89.07
| -0.2399
| 0.0967
| 0.3365
| 1,102.8328
| 0.207044
| -351.130777
| -351.122586
| -351.121642
| -351.162608
| 34.392
|
CC12CC1C1(C)CC2C1
|
CC12CC(C1)C1(C)CC21
| false
|
CC12CC(C1)C1(C)CC21
|
C1C2CC1C1CC21
| 122.211
| 37.045
| 2.4425
| 0
| 0
|
79,040
| 3.56913
| 1.65232
| 1.39406
| 1.3117
| 78.79
| -0.2282
| 0.0859
| 0.3141
| 979.706
| 0.160481
| -385.793159
| -385.786307
| -385.785363
| -385.823999
| 28.655
|
CC1C2C3C4COC13C24
|
CC1C2C3C4COC13C42
| false
|
CC1C2C3C4CCC13C42
|
C1OC23CC4C2C1C43
| 122.167
| 31.807
| 0.8971
| 1
| 0
|
103,535
| 2.54769
| 1.44931
| 1.16531
| 2.813
| 69.82
| -0.239
| -0.0284
| 0.2106
| 1,093.4213
| 0.134424
| -458.977459
| -458.968616
| -458.967671
| -459.011209
| 32.832
|
OCC1(O)C=CCC1=O
|
O=C1CC=CC1(O)CO
| false
|
CCC1(C)CCCC1C
|
O=C1CC=CC1
| 128.127
| 30.7996
| -0.7612
| 3
| 2
|
119,074
| 2.59798
| 1.00191
| 0.8245
| 0.5453
| 81.42
| -0.245
| 0.0714
| 0.3164
| 1,489.9757
| 0.204405
| -425.396944
| -425.38644
| -425.385496
| -425.433513
| 37.784
|
CCC1(CCO)COC1
|
CCC1(CCO)COC1
| true
|
CCCC1(CC)CCC1
|
C1COC1
| 130.187
| 35.2458
| 0.7954
| 2
| 1
|
81,812
| 2.17583
| 1.65987
| 1.16295
| 4.0883
| 76.29
| -0.271
| 0.0223
| 0.2933
| 1,102.8734
| 0.147071
| -401.938587
| -401.929812
| -401.928868
| -401.971851
| 32.978
|
CC12CC1C(O)C2C#N
|
CC12CC1C(O)C2C#N
| true
|
CCC1C(C)C2CC12C
|
C1CC2CC12
| 123.155
| 31.3238
| 0.52688
| 2
| 1
|
101,659
| 2.06826
| 0.96461
| 0.8725
| 2.0374
| 83.42
| -0.2417
| -0.029
| 0.2127
| 1,540.1167
| 0.201082
| -425.441568
| -425.430098
| -425.429154
| -425.479187
| 40.322
|
CCC(C)OC(C)C=O
|
CCC(C)OC(C)C=O
| true
|
CCC(C)CC(C)CC
| 130.187
| 36.364
| 1.3889
| 2
| 0
|
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