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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
99,856
| 2.08286
| 1.2938
| 1.2086
| 4.6677
| 71.61
| -0.2479
| 0.0145
| 0.2624
| 1,186.937
| 0.156657
| -456.340498
| -456.329841
| -456.328897
| -456.375555
| 38.803
|
CC(O)C(O)(CN)C#N
|
CC(O)C(O)(C#N)CN
| false
|
CCC(C)(CC)C(C)C
| 130.147
| 31.298
| -1.41942
| 4
| 3
|
|
109,431
| 2.10631
| 1.3196
| 1.02057
| 2.7881
| 86.15
| -0.2339
| -0.0137
| 0.2203
| 1,326.1181
| 0.203051
| -388.316834
| -388.306509
| -388.305565
| -388.351858
| 38.783
|
CCC1C(=O)CC1(C)C
|
CCC1C(=O)CC1(C)C
| true
|
CCC1C(C)CC1(C)C
|
O=C1CCC1
| 126.199
| 37.186
| 2.0116
| 1
| 0
|
110,216
| 2.09628
| 1.26542
| 1.1869
| 1.1758
| 86.38
| -0.233
| 0.0723
| 0.3053
| 1,278.1091
| 0.204211
| -388.270692
| -388.260585
| -388.25964
| -388.305285
| 38.267
|
CCC1C2(C)CCC12O
|
CCC1C2(C)CCC12O
| true
|
CCC1C2(C)CCC12C
|
C1CC2CC12
| 126.199
| 36.0718
| 1.5574
| 1
| 1
|
77,982
| 2.64211
| 1.56173
| 1.33738
| 2.7494
| 67.87
| -0.239
| -0.0089
| 0.2301
| 999.4925
| 0.135283
| -458.936305
| -458.928064
| -458.92712
| -458.968463
| 32.521
|
OC1C2C(O)C=CC12O
|
OC1C=CC2(O)C(O)C12
| false
|
CC1CCC2(C)C(C)C12
|
C1=CC2CC2C1
| 128.127
| 29.5934
| -1.3611
| 3
| 3
|
79,769
| 2.82922
| 1.91352
| 1.70421
| 0.1102
| 83.93
| -0.2467
| 0.0767
| 0.3234
| 928.8759
| 0.185321
| -349.884946
| -349.877976
| -349.877032
| -349.916688
| 29.218
|
CC1C2C3CC4C1C2C34
|
CC1C2C3CC4C1C2C34
| true
|
CC1C2C3CC4C1C2C34
|
C1C2C3CC4C1C2C34
| 120.195
| 34.721
| 1.7642
| 0
| 0
|
98,825
| 3.11245
| 1.11877
| 0.90309
| 3.635
| 62.46
| -0.2815
| -0.0515
| 0.23
| 1,238.2332
| 0.111037
| -494.931844
| -494.92328
| -494.922336
| -494.966225
| 29.878
|
OCC(=O)C1COC1=O
|
O=C(CO)C1COC1=O
| false
|
CCC(C)C1CCC1C
|
O=C1CCO1
| 130.099
| 26.5418
| -1.2792
| 4
| 1
|
101,199
| 2.86224
| 1.14875
| 1.00083
| 0.6582
| 78.66
| -0.2355
| 0.0757
| 0.3112
| 1,293.7129
| 0.181079
| -424.165706
| -424.15632
| -424.155376
| -424.20065
| 34.445
|
COC(C)C1C2COC12
|
COC(C)C1C2COC21
| false
|
CCC(C)C1C2CCC21
|
C1OC2CC12
| 128.171
| 33.191
| 0.6661
| 2
| 0
|
38,067
| 3.42686
| 1.43887
| 1.26535
| 1.8113
| 79.96
| -0.2422
| -0.0015
| 0.2407
| 1,052.7199
| 0.160633
| -385.863947
| -385.856629
| -385.855684
| -385.895648
| 29.564
|
C1CC2(C1)C=CC1OC21
|
C1=CC2(CCC2)C2OC12
| false
|
C1CC2(C1)CCC1CC12
|
C1=CC2(CCC2)C2OC12
| 122.167
| 34.085
| 1.4939
| 1
| 0
|
76,091
| 2.29248
| 1.36021
| 1.06201
| 4.9459
| 81.66
| -0.2496
| 0.0363
| 0.2859
| 1,212.3499
| 0.15877
| -382.040974
| -382.031878
| -382.030933
| -382.075291
| 33.223
|
CC1C(C#N)C1N1CC1
|
CC1C(C#N)C1N1CC1
| true
|
CCC1C(C)C1C1CC1
|
C1CC1N1CC1
| 122.171
| 33.628
| 0.46008
| 2
| 0
|
119,305
| 1.94447
| 1.51617
| 1.07614
| 4.0978
| 75.68
| -0.2359
| 0.0261
| 0.2621
| 1,195.4366
| 0.159758
| -419.191967
| -419.182733
| -419.181789
| -419.226165
| 33.928
|
OCCC1(CCN1)C#N
|
N#CC1(CCO)CCN1
| false
|
CCCC1(CC)CCC1
|
C1CNC1
| 126.159
| 32.6665
| -0.37552
| 3
| 2
|
36,911
| 4.29743
| 0.88131
| 0.833
| 1.0609
| 87.95
| -0.2274
| 0.0339
| 0.2613
| 1,474.1242
| 0.195638
| -367.191731
| -367.183131
| -367.182187
| -367.225757
| 32.871
|
C(C1CC=CC1)N1CC1
|
C1=CCC(CN2CC2)C1
| false
|
C1CCC(CC2CC2)C1
|
C1=CCC(CN2CC2)C1
| 123.199
| 38.304
| 1.2682
| 1
| 0
|
96,275
| 1.98465
| 1.73447
| 1.09718
| 3.2133
| 82.94
| -0.2509
| 0.0324
| 0.2834
| 1,190.9744
| 0.196646
| -404.372885
| -404.364096
| -404.363152
| -404.406747
| 34.061
|
CC1CCCOC(=N)C1
|
CC1CCCOC(=N)C1
| true
|
CC1CCCCC(C)C1
|
N=C1CCCCCO1
| 127.187
| 36.6937
| 1.80027
| 2
| 1
|
55,446
| 3.48432
| 1.10104
| 0.99015
| 3.2814
| 74.33
| -0.2364
| 0.0072
| 0.2437
| 1,231.8375
| 0.148557
| -439.11992
| -439.111179
| -439.110234
| -439.154257
| 32.062
|
NC(=O)C1COCC=C1
|
NC(=O)C1C=CCOC1
| false
|
CC(C)C1CCCCC1
|
C1=CCOCC1
| 127.143
| 32.6434
| -0.3257
| 2
| 1
|
50,976
| 1.92455
| 1.09115
| 0.7211
| 3.4396
| 69.91
| -0.2638
| -0.0418
| 0.222
| 1,467.6901
| 0.107744
| -457.747178
| -457.737321
| -457.736376
| -457.783995
| 32.762
|
O=CCC(OC=O)C#C
|
C#CC(CC=O)OC=O
| false
|
CCCC(CC)CCC
| 126.111
| 30.451
| -0.2498
| 3
| 0
|
|
69,267
| 2.79703
| 1.55596
| 1.14343
| 5.0889
| 68.35
| -0.2639
| -0.0146
| 0.2493
| 1,072.0751
| 0.135946
| -458.986216
| -458.978253
| -458.977309
| -459.018779
| 30.088
|
CC12CCOC(=O)C1O2
|
CC12CCOC(=O)C1O2
| true
|
CC1CCCC2(C)CC12
|
O=C1OCCC2OC12
| 128.127
| 28.854
| 0.0908
| 3
| 0
|
59,281
| 2.43059
| 1.42233
| 0.96119
| 2.434
| 84.46
| -0.2368
| -0.0172
| 0.2196
| 1,270.7182
| 0.181632
| -387.130253
| -387.120992
| -387.120048
| -387.164696
| 34.994
|
CC(C)C1C=CCC1=O
|
CC(C)C1C=CCC1=O
| true
|
CC(C)C1CCCC1C
|
O=C1CC=CC1
| 124.183
| 37.092
| 1.7876
| 1
| 0
|
100,522
| 3.06514
| 1.00931
| 0.8656
| 0.6232
| 69.98
| -0.2402
| -0.0647
| 0.1754
| 1,379.0987
| 0.144488
| -476.257736
| -476.247295
| -476.246351
| -476.293863
| 36.302
|
COC(C)C(=O)C(N)=O
|
COC(C)C(=O)C(N)=O
| true
|
CCC(C)C(C)C(C)C
| 131.131
| 30.6724
| -0.9243
| 3
| 1
|
|
108,492
| 2.66407
| 1.4611
| 1.17538
| 1.7214
| 83.15
| -0.2404
| 0.0193
| 0.2597
| 1,151.4606
| 0.183506
| -387.089742
| -387.081374
| -387.08043
| -387.122616
| 32.525
|
CCC12COC1CC=C2
|
CCC12C=CCC1OC2
| false
|
CCC12CCCC1CC2
|
C1=CC2COC2C1
| 124.183
| 36.221
| 1.7415
| 1
| 0
|
91,772
| 2.42795
| 1.82938
| 1.62453
| 3.0211
| 69.38
| -0.2496
| 0.0617
| 0.3114
| 934.164
| 0.162507
| -460.16364
| -460.156486
| -460.155542
| -460.19476
| 29.552
|
OC1CC2CC1OCO2
|
OC1CC2CC1OCO2
| true
|
CC1CC2CCCC1C2
|
C1OC2CCC(C2)O1
| 130.143
| 29.8538
| -0.1174
| 3
| 1
|
84,957
| 2.23649
| 1.65195
| 1.13739
| 3.0861
| 68.4
| -0.2421
| -0.0982
| 0.1439
| 1,084.6716
| 0.134366
| -458.99868
| -458.989991
| -458.989047
| -459.032033
| 32.294
|
CC1CC(=O)C(=O)C1O
|
CC1CC(=O)C(=O)C1O
| true
|
CC1CC(C)C(C)C1C
|
O=C1CCCC1=O
| 128.127
| 29.8018
| -0.4747
| 3
| 1
|
47,402
| 2.73593
| 1.53478
| 1.18109
| 3.585
| 71.29
| -0.2282
| -0.0314
| 0.1968
| 1,070.7532
| 0.148639
| -439.076391
| -439.068364
| -439.06742
| -439.109757
| 29.911
|
O=C1CCNC11COC1
|
O=C1CCNC12COC2
| false
|
CC1CCCC12CCC2
|
O=C1CCNC12COC2
| 127.143
| 31.1767
| -0.6822
| 3
| 1
|
13,043
| 4.14125
| 1.44434
| 1.12716
| 5.8748
| 57.96
| -0.2906
| -0.0116
| 0.2791
| 978.8583
| 0.095833
| -398.633109
| -398.625842
| -398.624898
| -398.665563
| 25.068
|
O=C1OCC1CC#N
|
N#CCC1COC1=O
| false
|
CCCC1CCC1C
|
O=C1CCO1
| 111.1
| 24.679
| 0.07308
| 3
| 0
|
68,933
| 2.40768
| 1.72641
| 1.25948
| 2.5682
| 70.67
| -0.2345
| 0.0599
| 0.2944
| 1,038.6099
| 0.159398
| -460.144867
| -460.136589
| -460.135645
| -460.177125
| 33.125
|
OC12CC1(O)COCC2
|
OC12CCOCC1(O)C2
| false
|
CC12CCCCC1(C)C2
|
C1CC2CC2CO1
| 130.143
| 29.9526
| -0.7274
| 3
| 2
|
71,498
| 2.91868
| 1.59865
| 1.44641
| 2.4242
| 76.12
| -0.2207
| -0.0167
| 0.2041
| 979.8205
| 0.148335
| -401.914881
| -401.907558
| -401.906614
| -401.946395
| 29.418
|
CC12CC3C1C(=O)CN23
|
CC12CC3C1C(=O)CN32
| false
|
CC1CC2C3CC2(C)C13
|
O=C1CN2C3CC2C13
| 123.155
| 32.013
| 0.0319
| 2
| 0
|
12,354
| 3.08151
| 2.13819
| 1.57893
| 1.4921
| 64.42
| -0.2495
| 0.0172
| 0.2668
| 851.8306
| 0.142913
| -401.014187
| -401.006409
| -401.005464
| -401.046202
| 28.894
|
CC1OC=NCC1O
|
CC1OC=NCC1O
| true
|
CC1CCCCC1C
|
C1=NCCCO1
| 115.132
| 29.9128
| -0.2057
| 3
| 1
|
111,260
| 3.05241
| 1.2325
| 0.97829
| 3.5357
| 80.29
| -0.2289
| -0.014
| 0.2149
| 1,277.203
| 0.169483
| -403.131403
| -403.121958
| -403.121014
| -403.165747
| 34.737
|
CCC1C2NC2(C)C1=O
|
CCC1C(=O)C2(C)NC12
| false
|
CCC1C(C)C2(C)CC12
|
O=C1CC2NC12
| 125.171
| 34.1167
| 0.3258
| 2
| 1
|
113,713
| 2.03963
| 1.53074
| 1.05594
| 0.6455
| 81.64
| -0.2253
| 0.038
| 0.2633
| 1,214.0225
| 0.168656
| -403.071904
| -403.062035
| -403.061091
| -403.106415
| 36.839
|
CC(C#C)N1CC1CO
|
C#CC(C)N1CC1CO
| false
|
CCC(C)C1CC1CC
|
C1CN1
| 125.171
| 35.8748
| -0.3154
| 2
| 1
|
55,153
| 3.25668
| 1.36522
| 1.26118
| 2.1118
| 67.56
| -0.2293
| -0.0248
| 0.2045
| 1,058.3271
| 0.134034
| -458.948753
| -458.940399
| -458.939455
| -458.982551
| 30.595
|
CC(=O)C1OC2CC2O1
|
CC(=O)C1OC2CC2O1
| true
|
CC(C)C1CC2CC2C1
|
C1OC2CC2O1
| 128.127
| 28.832
| 0.0892
| 3
| 0
|
43,717
| 4.73993
| 1.05787
| 0.99688
| 2.9562
| 73.18
| -0.2425
| -0.0243
| 0.2182
| 1,187.7482
| 0.134772
| -421.779841
| -421.772236
| -421.771292
| -421.812516
| 29.276
|
O=C1CC2(C1)C1COC21
|
O=C1CC2(C1)C1COC12
| false
|
CC1CC2(C1)C1CCC12
|
O=C1CC2(C1)C1COC12
| 124.139
| 29.904
| 0.3643
| 2
| 0
|
124,341
| 2.69959
| 1.67753
| 1.04788
| 1.0129
| 72.27
| -0.2725
| -0.0509
| 0.2216
| 1,095.5785
| 0.124463
| -434.133598
| -434.125187
| -434.124243
| -434.16698
| 30.003
|
CC(=O)N1N=CN=C1C
|
CC(=O)n1ncnc1C
| false
|
CC(C)C1CCCC1C
|
c1nc[nH]n1
| 125.131
| 31.0595
| 0.24662
| 4
| 0
|
96,494
| 2.49017
| 1.46664
| 1.03886
| 1.5352
| 75.88
| -0.25
| 0.0038
| 0.2538
| 1,173.2231
| 0.172382
| -440.2812
| -440.272696
| -440.271752
| -440.31404
| 32.858
|
OC1CCCOC=NC1
|
OC1CCCOC=NC1
| true
|
CC1CCCCCCC1
|
C1=NCCCCCO1
| 129.159
| 34.5518
| 0.186
| 3
| 1
|
82,855
| 2.4067
| 1.92672
| 1.65117
| 0.1652
| 87.13
| -0.2672
| 0.083
| 0.3501
| 987.1535
| 0.210584
| -351.174795
| -351.167758
| -351.166814
| -351.205597
| 30.812
|
CC1C2CC3CC1CC23
|
CC1C2CC3CC1C3C2
| false
|
CC1C2CC3CC1C3C2
|
C1C2CC3CC1C3C2
| 122.211
| 36.975
| 2.2984
| 0
| 0
|
40,980
| 3.95456
| 1.23576
| 1.22594
| 1.5736
| 77.65
| -0.2426
| 0.0108
| 0.2533
| 1,082.3794
| 0.150241
| -401.975141
| -401.967769
| -401.966825
| -402.00754
| 28.424
|
C1CC2(COC=N2)C=C1
|
C1=CC2(CC1)COC=N2
| false
|
C1CCC2(C1)CCCC2
|
C1=CC2(CC1)COC=N2
| 123.155
| 35.549
| 1.1337
| 2
| 0
|
71,960
| 2.89822
| 1.88133
| 1.6524
| 1.5124
| 76.43
| -0.2073
| 0.0851
| 0.2924
| 921.6465
| 0.17436
| -403.138979
| -403.132191
| -403.131247
| -403.169623
| 29.006
|
CC12CN3CC(O1)C2C3
|
CC12CN3CC(O1)C2C3
| true
|
CC12CC3CC(C1)C2C3
|
C1C2OC3CN1CC23
| 125.171
| 33.208
| 0.0893
| 2
| 0
|
79,814
| 2.18721
| 1.95744
| 1.73099
| 2.2098
| 73.48
| -0.2463
| 0.0873
| 0.3336
| 936.6325
| 0.160151
| -423.005774
| -422.998154
| -422.99721
| -423.037301
| 30.989
|
CC12OCC3C(C13)C2O
|
CC12OCC3C(C1O)C32
| false
|
CC1C2C3CCC1(C)C32
|
C1OC2CC3C1C23
| 126.155
| 30.8338
| 0.012
| 2
| 1
|
97,689
| 2.55877
| 0.83748
| 0.70633
| 2.3066
| 82.38
| -0.2479
| 0.0254
| 0.2732
| 1,642.731
| 0.157352
| -422.971555
| -422.961292
| -422.960348
| -423.008347
| 36.315
|
OCC#CC1(CO)CC1
|
OCC#CC1(CO)CC1
| true
|
CCCCC1(CC)CC1
|
C1CC1
| 126.155
| 33.6146
| -0.2454
| 2
| 2
|
36,730
| 5.59536
| 0.72067
| 0.67039
| 1.8866
| 78.36
| -0.2544
| 0.0596
| 0.314
| 1,661.7574
| 0.158161
| -422.995002
| -422.985637
| -422.984693
| -423.031182
| 33.097
|
C#CCCC1OCCO1
|
C#CCCC1OCCO1
| true
|
CCCCC1CCCC1
|
C1COCO1
| 126.155
| 33.759
| 0.7727
| 2
| 0
|
121,140
| 2.75144
| 0.95809
| 0.86739
| 0.8644
| 90.1
| -0.2413
| 0.0866
| 0.3279
| 1,540.8089
| 0.226622
| -389.489298
| -389.478488
| -389.477544
| -389.525217
| 40.122
|
CCOC1CCC1(C)C
|
CCOC1CCC1(C)C
| true
|
CCCC1CCC1(C)C
|
C1CCC1
| 128.215
| 38.429
| 2.2115
| 1
| 0
|
12,168
| 3.89777
| 1.49728
| 1.18713
| 2.293
| 61.43
| -0.2544
| 0.0126
| 0.267
| 960.0679
| 0.093539
| -398.571677
| -398.563615
| -398.56267
| -398.604505
| 28.447
|
OC1C(NC1=O)C#C
|
C#CC1NC(=O)C1O
| false
|
CCC1CC(C)C1C
|
O=C1CCN1
| 111.1
| 26.7705
| -1.5211
| 2
| 2
|
5,592
| 3.57759
| 1.90439
| 1.26122
| 1.1685
| 60.8
| -0.2069
| 0.0066
| 0.2135
| 915.8902
| 0.107684
| -415.87058
| -415.862893
| -415.861949
| -415.902969
| 27.087
|
COC1=C(N)OC=N1
|
COc1ncoc1N
| false
|
CCC1CCCC1C
|
c1cocn1
| 114.104
| 27.4674
| 0.2654
| 4
| 1
|
22,725
| 4.54893
| 0.90214
| 0.82071
| 1.2278
| 70.17
| -0.2516
| -0.0051
| 0.2466
| 1,361.5462
| 0.122224
| -474.926136
| -474.917504
| -474.91656
| -474.959864
| 31.864
|
OCC12CC(=NO)C1O2
|
OCC12CC(=NO)C1O2
| true
|
CCC1CC2(CC)CC12
|
N=C1CC2OC12
| 129.115
| 28.5283
| -0.6498
| 4
| 2
|
57,097
| 2.88059
| 1.07798
| 0.82638
| 4.0556
| 85.84
| -0.3101
| 0.0376
| 0.3477
| 1,425.8561
| 0.195576
| -367.25523
| -367.245704
| -367.244759
| -367.290727
| 34.934
|
CC(C#N)C1CCCC1
|
CC(C#N)C1CCCC1
| true
|
CCC(C)C1CCCC1
|
C1CCCC1
| 123.199
| 36.735
| 2.33628
| 1
| 0
|
78,821
| 3.53367
| 1.28339
| 1.11412
| 0.9682
| 85.11
| -0.2445
| 0.0572
| 0.3017
| 1,146.7953
| 0.158949
| -348.669647
| -348.661649
| -348.660704
| -348.701861
| 32.01
|
CC1C2C3C2C1C3C#C
|
C#CC1C2C(C)C3C1C23
| false
|
CCC1C2C(C)C3C1C23
|
C1C2CC3C1C23
| 118.179
| 35.447
| 1.3775
| 0
| 0
|
119,923
| 2.24908
| 1.06499
| 0.87723
| 3.0606
| 83.77
| -0.2451
| 0.0148
| 0.2599
| 1,449.2869
| 0.181327
| -383.260017
| -383.249788
| -383.248844
| -383.295802
| 36.493
|
CCCC1C(C#N)N1C
|
CCCC1C(C#N)N1C
| true
|
CCCC1C(C)C1CC
|
C1CN1
| 124.187
| 35.86
| 0.99268
| 2
| 0
|
92,368
| 2.14214
| 1.91445
| 1.496
| 1.9147
| 76.3
| -0.2471
| 0.0769
| 0.324
| 1,018.8884
| 0.183742
| -424.248816
| -424.240618
| -424.239674
| -424.281132
| 32.679
|
CC1CC2OCC1(C)O2
|
CC1CC2OCC1(C)O2
| true
|
CC1CC2CCC1(C)C2
|
C1CC2OCC1O2
| 128.171
| 33.011
| 1.1578
| 2
| 0
|
67,746
| 3.1224
| 2.09037
| 1.49349
| 1.5552
| 79.84
| -0.2168
| -0.0062
| 0.2107
| 906.3061
| 0.148067
| -364.69231
| -364.685542
| -364.684598
| -364.722835
| 28.753
|
CC12C=CC34CC(C13)N24
|
CC12C=CC34CC(C13)N24
| true
|
CC12CCC34CC(C13)C24
|
C1=CC23CC4C2C1N43
| 119.167
| 34.01
| 0.7714
| 1
| 0
|
23,632
| 3.98517
| 1.84556
| 1.2614
| 3.169
| 61.77
| -0.2207
| -0.0486
| 0.1721
| 855.3169
| 0.084318
| -422.655017
| -422.64884
| -422.647895
| -422.685456
| 23.58
|
FC1=CC(=N)OC=C1
|
N=c1cc(F)cco1
| false
|
CC1CCCC(C)C1
|
N=c1cccco1
| 113.091
| 24.5207
| 0.89817
| 2
| 1
|
22,258
| 2.53564
| 1.00109
| 0.86509
| 1.7213
| 81.81
| -0.2453
| 0.009
| 0.2543
| 1,459.6339
| 0.189849
| -441.452281
| -441.44077
| -441.439826
| -441.48916
| 41.303
|
CC(C)C(O)C(C)=NO
|
CC(=NO)C(O)C(C)C
| false
|
CCC(C)C(C)C(C)C
| 131.175
| 35.7403
| 0.8534
| 3
| 2
|
|
157
| 8.50694
| 8.12007
| 4.38248
| 1.6299
| 38.7
| -0.2479
| 0.0241
| 0.272
| 315.6279
| 0.081779
| -247.215049
| -247.210764
| -247.20982
| -247.242343
| 14.168
|
C1CN=CO1
|
C1=NCCO1
| false
|
C1CCCC1
|
C1=NCCO1
| 71.079
| 19.311
| 0.0449
| 2
| 0
|
46,755
| 2.85181
| 1.78965
| 1.41892
| 4.5105
| 70.04
| -0.2466
| 0.0112
| 0.2578
| 938.1884
| 0.138506
| -421.83476
| -421.827986
| -421.827042
| -421.866024
| 26.991
|
O=C1OCC2C3CC3C12
|
O=C1OCC2C3CC3C12
| true
|
CC1CCC2C3CC3C12
|
O=C1OCC2C3CC3C12
| 124.139
| 29.536
| 0.4253
| 2
| 0
|
76,893
| 2.44588
| 1.921
| 1.61896
| 0.6517
| 61.48
| -0.2635
| 0.065
| 0.3285
| 891.7449
| 0.138819
| -496.099128
| -496.092291
| -496.091347
| -496.130194
| 28.021
|
OC1C2COC(O2)C1O
|
OC1C2COC(O2)C1O
| true
|
CC1C2CCC(C2)C1C
|
C1CC2OCC1O2
| 132.115
| 26.6266
| -1.5367
| 4
| 2
|
133,074
| 3.79799
| 1.15368
| 0.88985
| 5.2781
| 72.08
| -0.2328
| -0.023
| 0.2098
| 1,224.8805
| 0.114145
| -458.163157
| -458.155308
| -458.154364
| -458.196071
| 28.477
|
CNC1=CC=NC(F)=N1
|
CNc1ccnc(F)n1
| false
|
CCC1CCCC(C)C1
|
c1cncnc1
| 127.122
| 31.5367
| 0.6574
| 3
| 1
|
120,071
| 5.72179
| 0.83709
| 0.83122
| 1.5435
| 79.25
| -0.2232
| 0.0626
| 0.2858
| 1,465.6874
| 0.169593
| -403.024172
| -403.015875
| -403.014931
| -403.05767
| 31.721
|
CCCN1C2C3OC2C13
|
CCCN1C2C3OC2C31
| false
|
CCCC1C2C3CC2C13
|
N1C2C3OC2C13
| 125.171
| 33.234
| 0.2302
| 2
| 0
|
38,731
| 2.63932
| 2.02955
| 1.6178
| 1.5184
| 77.87
| -0.2277
| 0.0866
| 0.3144
| 918.2963
| 0.174581
| -403.114652
| -403.107941
| -403.106997
| -403.145168
| 28.944
|
C1N2CC3CC12CCO3
|
C1CC23CC(CN2C3)O1
| false
|
C1CC2CC3CC3(C1)C2
|
C1CC23CC(CN2C3)O1
| 125.171
| 33.278
| 0.2334
| 2
| 0
|
12,076
| 3.43093
| 1.74829
| 1.54508
| 1.1017
| 74.67
| -0.24
| 0.0889
| 0.3288
| 940.0966
| 0.176059
| -348.969067
| -348.960814
| -348.95987
| -349.001215
| 31.835
|
COC1(C)CC2CC12
|
COC1(C)CC2CC21
| false
|
CCC1(C)CC2CC21
|
C1CC2CC12
| 112.172
| 31.628
| 1.4313
| 1
| 0
|
86,118
| 2.81742
| 1.39675
| 1.06808
| 2.0703
| 73.41
| -0.2317
| -0.0305
| 0.2012
| 1,157.5115
| 0.146176
| -439.127037
| -439.117907
| -439.116963
| -439.161946
| 32.773
|
CC1OC(C)=NCC1=O
|
CC1=NCC(=O)C(C)O1
| false
|
CC1CCC(C)C(C)C1
|
O=C1CN=COC1
| 127.143
| 33.53
| 0.3926
| 3
| 0
|
93,257
| 2.8465
| 1.28772
| 0.92657
| 4.5245
| 68.45
| -0.2509
| 0.0119
| 0.2627
| 1,215.5048
| 0.149139
| -476.262401
| -476.253928
| -476.252984
| -476.295415
| 32.44
|
OC1CNC(=O)C(O)C1
|
O=C1NCC(O)CC1O
| false
|
CC1CCC(C)C(C)C1
|
O=C1CCCCN1
| 131.131
| 29.6403
| -1.7719
| 3
| 3
|
48,763
| 2.87422
| 1.44869
| 1.11176
| 5.5878
| 66.96
| -0.2664
| -0.0368
| 0.2296
| 1,065.0914
| 0.111988
| -457.800971
| -457.793496
| -457.792552
| -457.833298
| 28.027
|
O=CC12CC1CC(=O)O2
|
O=CC12CC1CC(=O)O2
| true
|
CCC12CC(C)CC1C2
|
O=C1CC2CC2O1
| 126.111
| 27.611
| -0.1091
| 3
| 0
|
88,261
| 3.11654
| 1.19255
| 0.93989
| 4.206
| 75.01
| -0.2445
| -0.0321
| 0.2124
| 1,253.8383
| 0.147559
| -435.277983
| -435.268724
| -435.26778
| -435.312252
| 34.147
|
CC1CN1C(=N)C(N)=O
|
CC1CN1C(=N)C(N)=O
| true
|
CC(C)C(C)C1CC1C
|
C1CN1
| 127.147
| 33.0891
| -0.84693
| 2
| 2
|
39,960
| 4.57759
| 0.97277
| 0.94414
| 1.8675
| 82.79
| -0.2421
| 0.0725
| 0.3146
| 1,327.1249
| 0.182529
| -387.040169
| -387.031746
| -387.030802
| -387.07416
| 32.374
|
C1CC11CC2(COC2)C1
|
C1CC12CC1(COC1)C2
| false
|
C1CC2(C1)CC1(CC1)C2
|
C1CC12CC1(COC1)C2
| 124.183
| 34.153
| 1.577
| 1
| 0
|
114,638
| 2.02256
| 1.71296
| 1.10364
| 2.0186
| 75.38
| -0.2283
| 0.0593
| 0.2876
| 1,146.5063
| 0.171555
| -440.231694
| -440.222842
| -440.221898
| -440.26506
| 33.96
|
OCC1CC2NC12CO
|
OCC1CC2NC12CO
| true
|
CCC1CC2CC12CC
|
C1CC2NC12
| 129.159
| 31.9333
| -1.2985
| 3
| 3
|
100,207
| 2.35003
| 1.19545
| 1.02644
| 1.4801
| 83.34
| -0.2543
| 0.0405
| 0.2948
| 1,259.5024
| 0.154462
| -385.817977
| -385.807199
| -385.806254
| -385.853317
| 39.457
|
CC(CO)(CC#C)C#C
|
C#CCC(C)(C#C)CO
| false
|
CCCC(C)(CC)CC
| 122.167
| 37.4758
| 0.6415
| 1
| 1
|
|
96,493
| 2.35999
| 1.35133
| 0.97456
| 1.1456
| 87.01
| -0.2368
| 0.0193
| 0.2561
| 1,286.5783
| 0.20802
| -388.300862
| -388.292015
| -388.291071
| -388.333816
| 35.441
|
OC1CCCCC=CC1
|
OC1CC=CCCCC1
| false
|
CC1CCCCCCC1
|
C1=CCCCCCC1
| 126.199
| 38.2318
| 1.8676
| 1
| 1
|
4,575
| 5.63823
| 1.49982
| 1.19478
| 2.7228
| 76.66
| -0.2052
| -0.0122
| 0.193
| 991.7154
| 0.132453
| -342.852486
| -342.84499
| -342.844045
| -342.884484
| 28.187
|
CC1=NC=C(N)C=C1
|
Cc1ccc(N)cn1
| false
|
CC1CCC(C)CC1
|
c1ccncc1
| 108.144
| 33.3864
| 0.97222
| 2
| 1
|
40,988
| 4.17962
| 1.58574
| 1.507
| 1.7229
| 77.03
| -0.2287
| -0.0059
| 0.2228
| 907.2371
| 0.137146
| -384.544424
| -384.538307
| -384.537363
| -384.57446
| 26.459
|
C1OC2C3C4C=CC3C124
|
C1=CC2C3C1C21COC31
| false
|
C1CC2C3C1C21CCC31
|
C1=CC2C3C1C21COC31
| 120.151
| 31.783
| 0.8172
| 1
| 0
|
79,404
| 2.4459
| 1.54816
| 1.43682
| 1.8102
| 79.53
| -0.2376
| 0.0706
| 0.3082
| 1,060.149
| 0.169439
| -403.065386
| -403.056619
| -403.055675
| -403.098029
| 34.225
|
CC1C2N3CC2(O)C13C
|
CC1C2N3CC2(O)C13C
| true
|
CC1C2C3CC2(C)C13C
|
C1C2C3CN2C13
| 125.171
| 33.0128
| -0.1763
| 2
| 1
|
133,021
| 3.98592
| 1.12195
| 0.88038
| 3.7721
| 74.57
| -0.2149
| -0.0411
| 0.1738
| 1,231.4444
| 0.113489
| -458.132516
| -458.124799
| -458.123855
| -458.16495
| 28.64
|
CN=C1NC=NC(F)=C1
|
CN=c1cc(F)nc[nH]1
| false
|
CCC1CCCC(C)C1
|
N=c1ccnc[nH]1
| 127.122
| 30.0327
| 0.0793
| 2
| 1
|
127,442
| 3.16747
| 1.20152
| 0.92463
| 1.3659
| 75.47
| -0.2443
| 0.0033
| 0.2476
| 1,278.0965
| 0.148195
| -435.300527
| -435.291169
| -435.290225
| -435.335079
| 32.908
|
CN1N=C(C)N=C1CO
|
Cc1nc(CO)n(C)n1
| false
|
CCC1CC(C)CC1C
|
c1nc[nH]n1
| 127.147
| 31.6628
| -0.38418
| 4
| 1
|
92,382
| 2.23854
| 1.53942
| 1.29603
| 3.3967
| 80.01
| -0.2406
| 0.0174
| 0.2581
| 1,088.0609
| 0.160548
| -382.05051
| -382.04214
| -382.041196
| -382.083488
| 32.054
|
CC1CC2NCC12C#N
|
CC1CC2NCC12C#N
| true
|
CCC12CCC1CC2C
|
C1CC2NCC12
| 122.171
| 33.6177
| 0.50798
| 2
| 1
|
5,654
| 5.25611
| 2.18107
| 1.54143
| 0.0002
| 70.12
| -0.1709
| 0.0369
| 0.2078
| 766.1199
| 0.111336
| -341.631148
| -341.625088
| -341.624143
| -341.660803
| 24.537
|
N1C=CC2=C1C=CN2
|
c1cc2[nH]ccc2[nH]1
| false
|
C1CC2CCCC2C1
|
c1cc2[nH]ccc2[nH]1
| 106.128
| 32.6494
| 1.496
| 0
| 2
|
6,447
| 3.89624
| 1.42435
| 1.24973
| 1.6853
| 71.62
| -0.2141
| 0.0318
| 0.2459
| 1,021.6987
| 0.139529
| -363.79243
| -363.783849
| -363.782904
| -363.825103
| 31.97
|
CN1CC(O)(C1)C#C
|
C#CC1(O)CN(C)C1
| false
|
CCC1(C)CC(C)C1
|
C1CNC1
| 111.144
| 31.2798
| -0.7039
| 2
| 1
|
8,739
| 3.75052
| 1.2971
| 1.18067
| 1.6832
| 65.63
| -0.2871
| 0.0042
| 0.2913
| 1,028.0844
| 0.118806
| -358.863873
| -358.855122
| -358.854177
| -358.897202
| 30.636
|
CC(C#N)C(N)C#N
|
CC(C#N)C(N)C#N
| true
|
CCC(C)C(C)CC
| 109.132
| 28.3654
| -0.00304
| 3
| 1
|
|
131,179
| 3.40131
| 1.23736
| 0.90862
| 5.0791
| 64.19
| -0.2256
| -0.0503
| 0.1754
| 1,159.5088
| 0.088673
| -489.89379
| -489.885408
| -489.884464
| -489.926947
| 29.656
|
OC1=C(O)C(C=O)=NN1
|
O=Cc1n[nH]c(O)c1O
| false
|
CCC1CCC(C)C1C
|
c1cn[nH]c1
| 128.087
| 27.3048
| -0.3666
| 4
| 3
|
40,431
| 3.44046
| 1.30202
| 1.16748
| 0.9788
| 74.91
| -0.2232
| 0.0834
| 0.3066
| 1,119.4389
| 0.159757
| -422.98506
| -422.977214
| -422.976269
| -423.017669
| 30.567
|
C1CC1C12CC1OCO2
|
C1OC2CC2(C2CC2)O1
| false
|
C1CC2CC2(C2CC2)C1
|
C1OC2CC2(C2CC2)O1
| 126.155
| 30.897
| 0.9118
| 2
| 0
|
66,344
| 2.98613
| 1.27988
| 1.20852
| 2.4104
| 71.21
| -0.251
| -0.0443
| 0.2067
| 1,089.9622
| 0.135381
| -458.97067
| -458.962538
| -458.961594
| -459.003329
| 30.967
|
OC1(COCC=C1)C=O
|
O=CC1(O)C=CCOC1
| false
|
CCC1(C)CCCCC1
|
C1=CCOCC1
| 128.127
| 30.9728
| -0.4972
| 3
| 1
|
113,114
| 3.41619
| 0.80462
| 0.71188
| 2.7877
| 72.82
| -0.2517
| -0.0284
| 0.2233
| 1,575.1272
| 0.15735
| -460.148333
| -460.138792
| -460.137848
| -460.184575
| 33.478
|
OCC1CC(CC=O)O1
|
O=CCC1CC(CO)O1
| false
|
CCCC1CC(CC)C1
|
C1COC1
| 130.143
| 31.0448
| -0.2748
| 3
| 1
|
4,820
| 7.03696
| 1.29134
| 1.10631
| 2.8399
| 68.74
| -0.1917
| 0.0328
| 0.2245
| 1,065.7767
| 0.131312
| -379.948782
| -379.940768
| -379.939824
| -379.981531
| 28.141
|
COC1=CN(C)C=N1
|
COc1cn(C)cn1
| false
|
CCC1CCC(C)C1
|
c1c[nH]cn1
| 112.132
| 29.76
| 0.4287
| 3
| 0
|
115,915
| 3.369
| 1.03295
| 0.87748
| 0.1818
| 92.04
| -0.2576
| 0.0802
| 0.3378
| 1,448.2457
| 0.231576
| -352.369569
| -352.360516
| -352.359572
| -352.403256
| 35.957
|
CCC1CCC2CC2C1
|
CCC1CCC2CC2C1
| true
|
CCC1CCC2CC2C1
|
C1CCC2CC2C1
| 124.227
| 39.229
| 2.8326
| 0
| 0
|
26,825
| 3.49491
| 1.11153
| 0.84863
| 4.6277
| 86.37
| -0.1907
| -0.0271
| 0.1636
| 1,317.3664
| 0.136497
| -418.071773
| -418.062764
| -418.06182
| -418.105574
| 32.903
|
CC1=C(N)NC(C=O)=C1
|
Cc1cc(C=O)[nH]c1N
| false
|
CCC1CC(C)C(C)C1
|
c1cc[nH]c1
| 124.143
| 35.3296
| 0.71782
| 2
| 2
|
82,488
| 3.34708
| 1.47883
| 1.36694
| 1.5858
| 78.48
| -0.2052
| 0.0735
| 0.2787
| 1,024.7617
| 0.171237
| -403.09248
| -403.084533
| -403.083589
| -403.124342
| 32.052
|
CN1C2CC3(O)CC1C23
|
CN1C2CC3(O)CC1C23
| true
|
CC1C2CC3(C)CC1C23
|
C1C2CC3NC1C23
| 125.171
| 33.0128
| -0.1763
| 2
| 1
|
3,128
| 5.20207
| 1.95335
| 1.72272
| 0.298
| 71.28
| -0.2428
| 0.0885
| 0.3313
| 821.1972
| 0.172289
| -273.763117
| -273.755893
| -273.754949
| -273.794168
| 27.7
|
CCC12CC1CC2
|
CCC12CCC1C2
| false
|
CCC12CCC1C2
|
C1CC2CC12
| 96.173
| 30.065
| 2.1965
| 0
| 0
|
81,621
| 3.64709
| 0.90969
| 0.84033
| 1.9154
| 77.06
| -0.2447
| -0.027
| 0.2176
| 1,416.9588
| 0.157234
| -422.96174
| -422.953009
| -422.952064
| -422.996224
| 32.234
|
CC1C2OC1C2CC=O
|
CC1C2OC1C2CC=O
| true
|
CCCC1C2CC1C2C
|
C1C2CC1O2
| 126.155
| 31.996
| 0.6087
| 2
| 0
|
99,455
| 3.13419
| 0.71649
| 0.60957
| 2.3909
| 79.87
| -0.2716
| -0.0687
| 0.2029
| 1,732.9149
| 0.108816
| -420.555385
| -420.545321
| -420.544376
| -420.592639
| 33.938
|
OCC(C#C)C#CC=O
|
C#CC(C#CC=O)CO
| false
|
CCCCC(CC)CC
| 122.123
| 33.2488
| -0.5696
| 2
| 1
|
|
15,993
| 3.57137
| 1.62316
| 1.27604
| 2.0897
| 68.91
| -0.2279
| 0.0717
| 0.2996
| 1,002.0372
| 0.15221
| -384.88853
| -384.88032
| -384.879375
| -384.921584
| 29.843
|
COC1COC11CC1
|
COC1COC12CC2
| false
|
CCC1CCC12CC2
|
C1CC2(CC2)O1
| 114.144
| 28.714
| 0.5642
| 2
| 0
|
14,781
| 14.46446
| 0.56969
| 0.55577
| 2.8094
| 67.01
| -0.2584
| -0.029
| 0.2294
| 1,921.2668
| 0.149635
| -422.054878
| -422.044812
| -422.043868
| -422.091714
| 32.195
|
COCCOCC=O
|
COCCOCC=O
| true
|
CCCCCCCC
| 118.132
| 28.759
| -0.1517
| 3
| 0
|
|
62,808
| 2.21081
| 1.52673
| 1.33325
| 4.2304
| 84.46
| -0.2972
| 0.0252
| 0.3224
| 1,099.9711
| 0.171146
| -365.982742
| -365.973996
| -365.973052
| -366.015915
| 33.804
|
CC1(C)C2CC1(C2)C#N
|
CC1(C)C2CC1(C#N)C2
| false
|
CCC12CC(C1)C2(C)C
|
C1C2CC1C2
| 121.183
| 34.551
| 1.94618
| 1
| 0
|
87,283
| 2.65348
| 1.28682
| 1.06441
| 2.7617
| 77.23
| -0.2331
| -0.0392
| 0.1939
| 1,205.6559
| 0.158756
| -419.162577
| -419.153486
| -419.152542
| -419.196542
| 33.512
|
CC1NC1(C=O)C1CN1
|
CC1NC1(C=O)C1CN1
| true
|
CCC1(C2CC2)CC1C
|
C1NC1C1CN1
| 126.159
| 33.1834
| -1.1124
| 3
| 2
|
95,875
| 2.44267
| 1.2363
| 1.0387
| 2.3943
| 85.34
| -0.2477
| -0.0194
| 0.2283
| 1,291.0274
| 0.206502
| -388.333645
| -388.324481
| -388.323537
| -388.367474
| 35.252
|
CC1CCCC(C1)C=O
|
CC1CCCC(C=O)C1
| false
|
CCC1CCCC(C)C1
|
C1CCCCC1
| 126.199
| 37.186
| 2.0116
| 1
| 0
|
106,357
| 3.10901
| 1.36953
| 1.16021
| 2.0723
| 73.33
| -0.2619
| 0.0264
| 0.2883
| 1,093.4586
| 0.149067
| -439.075976
| -439.068273
| -439.067329
| -439.108185
| 30.447
|
OCC12CC(C1)C(=N)O2
|
N=C1OC2(CO)CC1C2
| false
|
CCC12CC(C)C(C1)C2
|
N=C1OC2CC1C2
| 127.143
| 31.3525
| 0.13497
| 3
| 2
|
72,704
| 2.59386
| 1.99021
| 1.63755
| 2.7667
| 74.54
| -0.2434
| 0.0754
| 0.3188
| 908.3498
| 0.160632
| -422.956471
| -422.949375
| -422.948431
| -422.987324
| 30.105
|
OC12COC11CC(C1)C2
|
OC12COC13CC(C2)C3
| false
|
CC12CCC13CC(C2)C3
|
C1OC23CC(CC12)C3
| 126.155
| 30.9738
| 0.3002
| 2
| 1
|
49,654
| 2.69912
| 1.76295
| 1.60014
| 4.1314
| 71.63
| -0.2252
| -0.0045
| 0.2207
| 911.1413
| 0.137374
| -417.953698
| -417.946624
| -417.94568
| -417.985068
| 28.013
|
O=CC1C2C3NC3CN12
|
O=CC1C2C3NC3CN12
| true
|
CCC1C2CC3CC3C12
|
C1C2NC2C2CN12
| 124.143
| 31.0577
| -1.4079
| 3
| 1
|
30,188
| 3.73527
| 1.34737
| 1.13497
| 3.6381
| 74.24
| -0.2132
| 0.0267
| 0.2399
| 1,071.2102
| 0.139604
| -418.046908
| -418.039696
| -418.038751
| -418.078572
| 28.58
|
OC1CC2=C(C1)N=CN2
|
OC1Cc2nc[nH]c2C1
| false
|
CC1CC2CCCC2C1
|
c1nc2c([nH]1)CCC2
| 124.143
| 32.0025
| -0.1308
| 2
| 2
|
74,550
| 4.207
| 1.15739
| 0.95098
| 0.874
| 96.13
| -0.1978
| -0.0051
| 0.1927
| 1,289.1344
| 0.184746
| -349.993638
| -349.985672
| -349.984728
| -350.025845
| 31.882
|
CC1=CC2=CCCC2C1
|
CC1=CC2=CCCC2C1
| true
|
CC1CC2CCCC2C1
|
C1=CC2=CCCC2C1
| 120.195
| 39.181
| 2.6728
| 0
| 0
|
16,630
| 3.01998
| 2.35934
| 1.54082
| 2.9017
| 63.66
| -0.2469
| -0.0208
| 0.2261
| 830.7946
| 0.130328
| -383.757844
| -383.750719
| -383.749774
| -383.789274
| 26.948
|
CC1C2OC2CC1=O
|
CC1C(=O)CC2OC21
| false
|
CC1CC2CC2C1C
|
O=C1CC2OC2C1
| 112.128
| 27.449
| 0.3627
| 2
| 0
|
77,995
| 2.9501
| 1.26134
| 1.04395
| 1.7617
| 88.03
| -0.2246
| 0.0229
| 0.2475
| 1,227.6428
| 0.169197
| -365.937599
| -365.928326
| -365.927381
| -365.970961
| 35.787
|
CC1N2C(C)CC12C#C
|
C#CC12CC(C)N1C2C
| false
|
CCC12CC(C)C1C2C
|
C1CN2CC12
| 121.183
| 36.944
| 0.8547
| 1
| 0
|
47,987
| 6.58538
| 0.69773
| 0.68814
| 3.4511
| 83.64
| -0.2465
| -0.067
| 0.1795
| 1,607.8294
| 0.124128
| -400.636272
| -400.628235
| -400.627291
| -400.670445
| 28.719
|
O=CC#CC1C2CN1C2
|
O=CC#CC1C2CN1C2
| true
|
CCCCC1C2CC1C2
|
C1C2CN1C2
| 121.139
| 32.691
| -0.4973
| 2
| 0
|
27,483
| 2.08714
| 1.8429
| 0.98468
| 3.2629
| 67.16
| -0.2725
| -0.0486
| 0.2239
| 1,116.4805
| 0.101605
| -473.927642
| -473.919972
| -473.919028
| -473.9601
| 28.203
|
CC1=CC(=O)NC(=O)O1
|
Cc1cc(=O)[nH]c(=O)o1
| false
|
CC1CC(C)CC(C)C1
|
O=c1ccoc(=O)[nH]1
| 127.099
| 30.3357
| -0.36348
| 3
| 1
|
121,407
| 3.91507
| 0.83688
| 0.72632
| 2.2412
| 83.16
| -0.2416
| 0.0855
| 0.3271
| 1,623.6306
| 0.206801
| -425.427
| -425.417602
| -425.416658
| -425.461566
| 34.975
|
COCC1CCCOC1
|
COCC1CCCOC1
| true
|
CCCC1CCCCC1
|
C1CCOCC1
| 130.187
| 35.419
| 1.0594
| 2
| 0
|
133,366
| 2.42225
| 1.84117
| 1.04679
| 3.9579
| 64.9
| -0.228
| -0.0286
| 0.1994
| 1,019.3107
| 0.089622
| -494.049096
| -494.041671
| -494.040727
| -494.080725
| 28.602
|
NC1=NN=CC(F)=C1O
|
Nc1nncc(F)c1O
| false
|
CC1CCCC(C)C1C
|
c1ccnnc1
| 129.094
| 28.0672
| -0.0965
| 4
| 2
|
130,949
| 6.35783
| 0.68801
| 0.64818
| 1.256
| 68.01
| -0.2666
| -0.0523
| 0.2143
| 1,609.3827
| 0.111486
| -453.913118
| -453.90482
| -453.903876
| -453.948253
| 28.157
|
O=CCCC1=NON=C1
|
O=CCCc1cnon1
| false
|
CCCCC1CCCC1
|
c1cnon1
| 126.115
| 28.683
| 0.2011
| 4
| 0
|
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