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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
15,554
| 3.1811
| 1.92161
| 1.30454
| 4.5108
| 70.69
| -0.2281
| -0.0039
| 0.2242
| 929.4873
| 0.131012
| -342.789437
| -342.781822
| -342.780878
| -342.821507
| 27.736
|
CN1CC=CC1C#N
|
CN1CC=CC1C#N
| true
|
CCC1CCCC1C
|
C1=CCNC1
| 108.144
| 31.171
| 0.38018
| 2
| 0
|
76,016
| 2.58974
| 1.23881
| 1.06738
| 3.8275
| 78.15
| -0.2621
| 0.0009
| 0.263
| 1,175.9195
| 0.121271
| -400.713872
| -400.704371
| -400.703427
| -400.747904
| 34.663
|
CC1C(C#N)C1(O)C#C
|
C#CC1(O)C(C)C1C#N
| false
|
CCC1C(C)C1(C)CC
|
C1CC1
| 121.139
| 32.0498
| 0.14018
| 2
| 1
|
93,444
| 2.86101
| 1.36183
| 0.98133
| 3.7188
| 68.9
| -0.2605
| -0.0369
| 0.2237
| 1,171.2611
| 0.135418
| -459.028447
| -459.020072
| -459.019127
| -459.061956
| 30.896
|
CC1COC(=O)CC1=O
|
CC1COC(=O)CC1=O
| true
|
CC1CCC(C)C(C)C1
|
O=C1CCOC(=O)C1
| 128.127
| 29.747
| 0.1385
| 3
| 0
|
61,256
| 3.73504
| 0.82014
| 0.71666
| 0.7963
| 92.15
| -0.2565
| 0.057
| 0.3135
| 1,634.8197
| 0.204316
| -351.11975
| -351.10967
| -351.108726
| -351.154967
| 37.916
|
CC(CC#C)C1CCC1
|
C#CCC(C)C1CCC1
| false
|
CCCC(C)C1CCC1
|
C1CCC1
| 122.211
| 39.955
| 2.4459
| 0
| 0
|
101,003
| 2.6113
| 1.07823
| 1.0157
| 2.0212
| 81.44
| -0.2528
| 0.063
| 0.3158
| 1,358.2565
| 0.204357
| -425.42152
| -425.411398
| -425.410454
| -425.456263
| 38.697
|
CCC(O)C1(O)CCC1
|
CCC(O)C1(O)CCC1
| true
|
CCC(C)C1(C)CCC1
|
C1CCC1
| 130.187
| 35.0986
| 0.6723
| 2
| 2
|
63,091
| 2.7081
| 1.41525
| 1.25615
| 3.2379
| 80.83
| -0.2495
| 0.027
| 0.2765
| 1,114.5638
| 0.171651
| -403.167092
| -403.15856
| -403.157616
| -403.199752
| 33.209
|
CC1(C)C2COC(=N)C12
|
CC1(C)C2COC(=N)C21
| false
|
CC1CCC2C1C2(C)C
|
N=C1OCC2CC12
| 125.171
| 34.4397
| 1.26607
| 2
| 1
|
6,947
| 2.69544
| 2.2954
| 1.66031
| 3.3635
| 66.02
| -0.2397
| -0.0246
| 0.2151
| 837.0201
| 0.128528
| -383.765552
| -383.75741
| -383.756465
| -383.798309
| 29.849
|
CC1(O)C=CCC1=O
|
CC1(O)C=CCC1=O
| true
|
CC1CCCC1(C)C
|
O=C1CC=CC1
| 112.128
| 29.3878
| 0.2664
| 2
| 1
|
64,097
| 3.22062
| 1.25749
| 1.14845
| 3.8895
| 71.55
| -0.2526
| 0.0081
| 0.2607
| 1,140.6117
| 0.15815
| -460.202664
| -460.193763
| -460.192819
| -460.236
| 33.562
|
CC1(C)COC(=O)CO1
|
CC1(C)COC(=O)CO1
| true
|
CC1CCC(C)(C)CC1
|
O=C1COCCO1
| 130.143
| 30.99
| 0.3384
| 3
| 0
|
131,657
| 4.59457
| 0.93231
| 0.78352
| 4.7657
| 67.69
| -0.2865
| -0.063
| 0.2235
| 1,337.7872
| 0.089402
| -452.740427
| -452.732544
| -452.7316
| -452.773658
| 27.765
|
OCC1=CC(=NO1)C#N
|
N#Cc1cc(CO)on1
| false
|
CCC1CCC(CC)C1
|
c1cnoc1
| 124.099
| 27.1408
| 0.03858
| 4
| 1
|
88,880
| 3.45707
| 1.17352
| 1.02076
| 2.1636
| 70.75
| -0.2313
| 0.0805
| 0.3118
| 1,194.7496
| 0.160099
| -460.135942
| -460.127628
| -460.126684
| -460.169572
| 31.236
|
OC1CC1C1COCO1
|
OC1CC1C1COCO1
| true
|
CC1CC1C1CCCC1
|
C1OCC(C2CC2)O1
| 130.143
| 29.8058
| -0.2599
| 3
| 1
|
110,363
| 4.43781
| 1.03955
| 1.0087
| 1.6286
| 82.14
| -0.2486
| 0.0889
| 0.3375
| 1,291.0099
| 0.18406
| -387.047542
| -387.039755
| -387.038811
| -387.079905
| 31.338
|
CCC1C2C1C1CC2O1
|
CCC1C2C3CC(O3)C12
| false
|
CCC1C2C3CC(C3)C12
|
C1C2OC1C1CC21
| 124.183
| 34.039
| 1.4297
| 1
| 0
|
53,646
| 3.7619
| 0.62997
| 0.61807
| 0.7959
| 92.47
| -0.2372
| 0.0466
| 0.2838
| 1,985.1811
| 0.20063
| -388.267959
| -388.25595
| -388.255005
| -388.307547
| 41.946
|
CC#CCOC(C)(C)C
|
CC#CCOC(C)(C)C
| true
|
CCCCCC(C)(C)C
| 126.199
| 39.155
| 1.8248
| 1
| 0
|
|
122,090
| 1.98167
| 1.08302
| 0.826
| 3.7942
| 80.25
| -0.2371
| 0.03
| 0.2671
| 1,511.026
| 0.18079
| -420.397634
| -420.386634
| -420.38569
| -420.435348
| 37.633
|
CCOCC(NC)C#N
|
CCOCC(C#N)NC
| false
|
CCCCC(CC)CC
| 128.175
| 34.9537
| 0.13448
| 3
| 1
|
|
114,049
| 2.74965
| 1.16063
| 0.97601
| 1.6818
| 83.99
| -0.2286
| 0.0865
| 0.3151
| 1,339.2615
| 0.192048
| -404.293541
| -404.283716
| -404.282771
| -404.327918
| 36.605
|
COC1CC2(C)C1N2C
|
COC1CC2(C)C1N2C
| true
|
CCC1CC2(C)C(C)C12
|
C1CC2NC12
| 127.187
| 35.37
| 0.4778
| 2
| 0
|
73,766
| 2.18829
| 1.92185
| 1.10915
| 4.6429
| 80.09
| -0.2432
| -0.0407
| 0.2025
| 1,103.5454
| 0.147055
| -401.977147
| -401.968431
| -401.967487
| -402.010788
| 31.932
|
CC1=C(C)C(=O)N2CC12
|
CC1=C(C)C2CN2C1=O
| false
|
CC1C(C)C2CC2C1C
|
O=C1C=CC2CN12
| 123.155
| 33.875
| 0.5472
| 1
| 0
|
108,916
| 3.4557
| 1.12245
| 0.98121
| 2.3101
| 77.19
| -0.2158
| 0.0205
| 0.2363
| 1,243.721
| 0.15879
| -422.984107
| -422.97558
| -422.974636
| -423.017188
| 33.1
|
OCC1=CC2(O)CC1C2
|
OCC1=CC2(O)CC1C2
| true
|
CCC1CC2(C)CC1C2
|
C1=CC2CC1C2
| 126.155
| 32.8426
| 0.0598
| 2
| 2
|
41,861
| 2.55978
| 2.07439
| 1.62007
| 1.5853
| 78.56
| -0.2197
| 0.0211
| 0.2408
| 910.573
| 0.163101
| -385.889976
| -385.883303
| -385.882359
| -385.920893
| 27.726
|
C1OC2C3C=CCC1C23
|
C1=CC2C3OCC(C1)C23
| false
|
C1CC2CCC3C(C1)C23
|
C1=CC2C3OCC(C1)C23
| 122.167
| 33.967
| 1.2073
| 1
| 0
|
116,129
| 2.59431
| 1.30716
| 0.91218
| 3.0746
| 65.21
| -0.2594
| 0.0001
| 0.2594
| 1,230.742
| 0.136103
| -496.121388
| -496.112984
| -496.11204
| -496.155005
| 30.717
|
OCC1COCC(=O)O1
|
O=C1COCC(CO)O1
| false
|
CCC1CCCC(C)C1
|
O=C1COCCO1
| 132.115
| 27.7848
| -1.0793
| 4
| 1
|
109,264
| 3.02412
| 1.23766
| 0.9884
| 1.4342
| 84.2
| -0.2229
| 0.0347
| 0.2576
| 1,256.0976
| 0.183779
| -387.088937
| -387.080368
| -387.079424
| -387.122466
| 32.763
|
OCC1=CCC2CCC12
|
OCC1=CCC2CCC12
| true
|
CCC1CCC2CCC12
|
C1=CC2CCC2C1
| 124.183
| 35.9998
| 1.335
| 1
| 1
|
18,120
| 4.48752
| 2.11465
| 1.52978
| 2.4935
| 61.37
| -0.2557
| 0.0163
| 0.272
| 798.1677
| 0.121916
| -399.805616
| -399.799561
| -399.798617
| -399.835787
| 23.31
|
C1OC2CCN=C2O1
|
C1CC2OCOC2=N1
| false
|
C1CC2CCCC2C1
|
C1CC2OCOC2=N1
| 113.116
| 27.744
| 0.1615
| 3
| 0
|
1,918
| 5.95499
| 2.14442
| 1.86806
| 1.9799
| 61.03
| -0.2034
| 0.0781
| 0.2816
| 720.1263
| 0.136093
| -325.717725
| -325.710794
| -325.70985
| -325.748014
| 26.53
|
CN1CC2(O)CC12
|
CN1CC2(O)CC12
| true
|
CC1CC2(C)CC12
|
C1NC2CC12
| 99.133
| 25.9848
| -0.5648
| 2
| 1
|
66,307
| 4.27789
| 0.59286
| 0.57016
| 2.7897
| 87.67
| -0.2471
| -0.0188
| 0.2283
| 1,995.7824
| 0.203398
| -388.296231
| -388.285718
| -388.284774
| -388.333018
| 37.924
|
CC1(CCCC=O)CC1
|
CC1(CCCC=O)CC1
| true
|
CCCCCC1(C)CC1
|
C1CC1
| 126.199
| 37.256
| 2.1557
| 1
| 0
|
43,840
| 3.16671
| 1.57528
| 1.22689
| 4.9663
| 69.26
| -0.2628
| 0.0136
| 0.2764
| 1,009.0751
| 0.124999
| -437.884621
| -437.877518
| -437.876573
| -437.916252
| 27.837
|
O=C1OC2(CC2)C2CN12
|
O=C1OC2(CC2)C2CN12
| true
|
CC1CC2(CC2)C2CC12
|
O=C1OC2(CC2)C2CN12
| 125.127
| 28.94
| 0.3534
| 2
| 0
|
104,028
| 3.03042
| 1.22082
| 1.14114
| 1.3082
| 84.69
| -0.2307
| 0.0811
| 0.3118
| 1,235.2604
| 0.205528
| -388.292064
| -388.282924
| -388.28198
| -388.325647
| 36.033
|
CCC1(C)CC2CC2O1
|
CCC1(C)CC2CC2O1
| true
|
CCC1(C)CC2CC2C1
|
C1CC2CC2O1
| 126.199
| 36.293
| 1.9639
| 1
| 0
|
49,289
| 3.23424
| 1.36068
| 1.0343
| 6.5131
| 76.23
| -0.2153
| -0.0284
| 0.1869
| 1,116.6892
| 0.125864
| -437.894719
| -437.887109
| -437.886165
| -437.927
| 28.6
|
O=CC1=CNCC2OC12
|
O=CC1=CNCC2OC12
| true
|
CCC1CCCC2CC12
|
C1=CC2OC2CN1
| 125.127
| 30.8107
| -0.5602
| 3
| 1
|
98,324
| 3.534
| 0.8262
| 0.69997
| 5.3569
| 73.73
| -0.2853
| -0.0475
| 0.2378
| 1,578.9833
| 0.144886
| -439.121033
| -439.110884
| -439.10994
| -439.157429
| 35.213
|
CCC(=O)C(O)CC#N
|
CCC(=O)C(O)CC#N
| true
|
CCCC(C)C(C)CC
| 127.143
| 31.5348
| 0.24008
| 3
| 1
|
|
10,348
| 2.45286
| 1.80414
| 1.20932
| 3.9484
| 60.61
| -0.2505
| 0.0109
| 0.2613
| 1,018.2195
| 0.142138
| -438.160505
| -438.151771
| -438.150827
| -438.194258
| 30.947
|
C[NH2+]C(CO)C([O-])=O
|
C[NH2+]C(CO)C(=O)[O-]
| false
|
CCC(CC)C(C)C
| 119.12
| 23.7302
| -3.7096
| 3
| 2
|
|
123,870
| 5.15232
| 1.07041
| 0.915
| 6.1053
| 76.2
| -0.2069
| 0.018
| 0.225
| 1,239.5506
| 0.138691
| -414.160062
| -414.152413
| -414.151469
| -414.193058
| 28.118
|
C1CN(C1)C1=CN=NN1
|
c1nn[nH]c1N1CCC1
| false
|
C1CCC(C2CCC2)C1
|
c1nn[nH]c1N1CCC1
| 124.147
| 33.2127
| 0.0148
| 3
| 1
|
29,449
| 3.27238
| 1.60102
| 1.08224
| 3.1268
| 81.46
| -0.1744
| 0.051
| 0.2254
| 1,082.3535
| 0.137925
| -380.919684
| -380.911277
| -380.910333
| -380.952982
| 31.189
|
CC1=CNC2=C1C=CN2
|
Cc1c[nH]c2[nH]ccc12
| false
|
CC1CCC2CCCC12
|
c1cc2cc[nH]c2[nH]1
| 120.155
| 37.3864
| 1.80442
| 0
| 2
|
35,386
| 4.09313
| 1.28968
| 1.16671
| 3.4569
| 71.78
| -0.2479
| 0.026
| 0.2739
| 1,039.2379
| 0.12626
| -400.70277
| -400.696081
| -400.695137
| -400.734115
| 26.459
|
N#CC1CC2C3OC2C13
|
N#CC1CC2C3OC2C13
| true
|
CCC1CC2C3CC2C13
|
C1CC2C3OC2C13
| 121.139
| 29.361
| 0.54328
| 2
| 0
|
130,611
| 3.73943
| 1.30533
| 0.96757
| 3.1033
| 69.78
| -0.2695
| -0.0917
| 0.1778
| 1,090.0139
| 0.064585
| -451.495772
| -451.48853
| -451.487586
| -451.528038
| 26.058
|
O=C1C=NOC(=N1)C#C
|
C#Cc1nc(=O)cno1
| false
|
CCC1CCCC(C)C1
|
O=c1cnocn1
| 122.083
| 28.503
| -0.5889
| 4
| 0
|
53,874
| 4.38971
| 0.81251
| 0.71069
| 3.5514
| 68.78
| -0.2499
| -0.1002
| 0.1496
| 1,536.5372
| 0.120199
| -475.04043
| -475.030445
| -475.0295
| -475.077103
| 33.316
|
CC(=O)C(=O)COC=N
|
CC(=O)C(=O)COC=N
| true
|
CCCCC(C)C(C)C
| 129.115
| 30.4237
| -0.23183
| 4
| 1
|
|
75,186
| 4.60623
| 0.94341
| 0.8255
| 2.1612
| 75.81
| -0.2483
| -0.0358
| 0.2124
| 1,372.4979
| 0.147219
| -439.115434
| -439.106576
| -439.105632
| -439.149719
| 31.641
|
CC1=NCC(CO1)C=O
|
CC1=NCC(C=O)CO1
| false
|
CCC1CCC(C)CC1
|
C1=NCCCO1
| 127.143
| 33.482
| 0.2501
| 3
| 0
|
107,174
| 2.90469
| 1.20724
| 1.13867
| 1.4114
| 82.42
| -0.2009
| 0.0729
| 0.2738
| 1,216.5697
| 0.181646
| -387.013787
| -387.004919
| -387.003975
| -387.047108
| 34.785
|
CCC12CC1C1C(O)C21
|
CCC12CC1C1C(O)C12
| false
|
CCC12CC1C1C(C)C12
|
C1C2C1C1CC21
| 124.183
| 33.8178
| 1.0232
| 1
| 1
|
118,848
| 2.70178
| 0.80931
| 0.69705
| 1.9082
| 83.18
| -0.2512
| 0.0713
| 0.3225
| 1,720.3094
| 0.203075
| -425.407826
| -425.396801
| -425.395857
| -425.444344
| 40.113
|
CCCC1(O)CC1CO
|
CCCC1(O)CC1CO
| true
|
CCCC1(C)CC1CC
|
C1CC1
| 130.187
| 35.0506
| 0.5298
| 2
| 2
|
96,656
| 4.0681
| 0.85476
| 0.81489
| 2.0116
| 76.76
| -0.2639
| -0.047
| 0.2169
| 1,453.6289
| 0.11966
| -437.875592
| -437.865462
| -437.864517
| -437.91172
| 34.588
|
CN=C(C)OC(=O)C#C
|
C#CC(=O)OC(C)=NC
| false
|
CCC(C)CC(C)CC
| 125.127
| 33.958
| 0.211
| 3
| 0
|
|
123,903
| 3.43817
| 1.53266
| 1.10336
| 3.2617
| 77.62
| -0.1907
| 0.0299
| 0.2206
| 1,074.4268
| 0.153138
| -398.157173
| -398.15009
| -398.149146
| -398.188525
| 28.503
|
C1CNC2=C(C1)NN=C2
|
c1n[nH]c2c1NCCC2
| false
|
C1CCC2CCCC2C1
|
c1n[nH]c2c1NCCC2
| 123.159
| 35.3984
| 0.7678
| 2
| 2
|
49,953
| 2.40682
| 1.27626
| 0.98314
| 1.9732
| 62.77
| -0.3031
| -0.0962
| 0.2069
| 1,140.5023
| 0.062899
| -451.525145
| -451.516862
| -451.515918
| -451.558787
| 28.058
|
O=CC1OC1(C#N)C#N
|
N#CC1(C#N)OC1C=O
| false
|
CCC1CC1(CC)CC
|
C1CO1
| 122.083
| 24.894
| -0.62994
| 4
| 0
|
104,120
| 3.50541
| 1.03037
| 0.98836
| 3.3243
| 83.13
| -0.253
| 0.0332
| 0.2862
| 1,329.2357
| 0.194334
| -404.383685
| -404.374247
| -404.373303
| -404.417754
| 35.936
|
CCC1(C)COC(=N)C1
|
CCC1(C)COC(=N)C1
| true
|
CCC1(C)CCC(C)C1
|
N=C1CCCO1
| 127.187
| 36.6937
| 1.80027
| 2
| 1
|
105,213
| 2.26477
| 1.51497
| 1.09584
| 3.5791
| 68.85
| -0.2342
| 0.023
| 0.2572
| 1,136.2392
| 0.145665
| -476.222745
| -476.213083
| -476.212139
| -476.256863
| 35.837
|
COC1(CC1O)C(N)=O
|
COC1(C(N)=O)CC1O
| false
|
CCC1(C(C)C)CC1C
|
C1CC1
| 131.131
| 29.5582
| -1.3785
| 3
| 2
|
68,009
| 2.76999
| 1.57084
| 1.20343
| 3.7137
| 79.45
| -0.235
| 0.024
| 0.259
| 1,098.0292
| 0.171049
| -403.179095
| -403.170578
| -403.169634
| -403.211485
| 33.831
|
CC12CC(C)(C1)C(=O)N2
|
CC12CC(C)(C1)C(=O)N2
| true
|
CC1CC2(C)CC1(C)C2
|
O=C1NC2CC1C2
| 125.171
| 33.8887
| 0.675
| 1
| 1
|
97,185
| 2.79293
| 1.38369
| 0.96736
| 3.672
| 69.55
| -0.2681
| -0.0086
| 0.2595
| 1,182.697
| 0.124186
| -475.074715
| -475.066285
| -475.065341
| -475.108915
| 29.653
|
CN=C1CCOC(=O)O1
|
CN=C1CCOC(=O)O1
| true
|
CCC1CCCC(C)C1
|
N=C1CCOC(=O)O1
| 129.115
| 30.409
| 0.5716
| 4
| 0
|
11,641
| 3.27864
| 1.84952
| 1.45541
| 1.2857
| 75.45
| -0.2388
| 0.0364
| 0.2752
| 912.6345
| 0.142044
| -326.614498
| -326.607025
| -326.60608
| -326.645998
| 29.061
|
CC1N2CC1(C2)C#C
|
C#CC12CN(C1)C2C
| false
|
CCC12CC(C1)C2C
|
C1C2CN1C2
| 107.156
| 32.301
| 0.3237
| 1
| 0
|
43,489
| 2.3591
| 2.01834
| 1.2061
| 2.75
| 62.96
| -0.2711
| -0.0334
| 0.2376
| 966.4787
| 0.102273
| -473.844234
| -473.837269
| -473.836324
| -473.876265
| 25.765
|
N=C1OC(=O)C2OCC12
|
N=C1OC(=O)C2OCC12
| true
|
CC1CC(C)C2CCC12
|
N=C1OC(=O)C2OCC12
| 127.099
| 27.0487
| -0.46453
| 4
| 1
|
31,259
| 2.00758
| 1.7068
| 1.02385
| 2.3583
| 79
| -0.1791
| 0.0406
| 0.2197
| 1,198.3989
| 0.161272
| -415.403822
| -415.394455
| -415.393511
| -415.438459
| 33.865
|
CNC1=C(NC)N=CN1
|
CNc1nc[nH]c1NC
| false
|
CCC1CCCC1CC
|
c1c[nH]cn1
| 126.163
| 37.6811
| 0.4931
| 3
| 3
|
130,497
| 4.05533
| 1.83126
| 1.26158
| 3.9292
| 65.35
| -0.282
| -0.1265
| 0.1555
| 862.8083
| 0.069142
| -447.694069
| -447.688664
| -447.68772
| -447.723911
| 21.003
|
O1N=C2N=CC=NC2=N1
|
c1cnc2nonc2n1
| false
|
C1CCC2CCCC2C1
|
c1cnc2nonc2n1
| 122.087
| 27.394
| 0.0128
| 5
| 0
|
46,471
| 3.06259
| 1.53057
| 1.10932
| 5.6502
| 69.3
| -0.2525
| -0.0742
| 0.1783
| 1,048.9759
| 0.113355
| -453.934496
| -453.926821
| -453.925877
| -453.967458
| 28.243
|
N=C1OCC2(CN2)C1=O
|
N=C1OCC2(CN2)C1=O
| true
|
CC1CCC2(CC2)C1C
|
N=C1OCC2(CN2)C1=O
| 126.115
| 29.4194
| -1.09503
| 4
| 2
|
109,240
| 2.58928
| 1.3865
| 1.01976
| 0.9962
| 76.48
| -0.2366
| 0.0091
| 0.2457
| 1,199.1761
| 0.15824
| -423.017097
| -423.008312
| -423.007368
| -423.050404
| 33.331
|
CC12OC1CC=C2CO
|
CC12OC1CC=C2CO
| true
|
CCC1CCC2CC12C
|
C1=CC2OC2C1
| 126.155
| 33.0638
| 0.4663
| 2
| 1
|
70,771
| 3.88573
| 1.34181
| 1.12956
| 1.4888
| 77.18
| -0.2404
| 0.0169
| 0.2573
| 1,078.5399
| 0.122079
| -400.601773
| -400.593915
| -400.592971
| -400.633807
| 30.765
|
CC12NC3(C#C)C1OC23
|
C#CC12NC3(C)C1OC32
| false
|
CCC12CC3(C)C1CC32
|
N1C2C3OC2C13
| 121.139
| 31.7657
| -0.4987
| 2
| 1
|
53,468
| 2.58739
| 0.87945
| 0.7416
| 2.857
| 87.53
| -0.2327
| -0.0139
| 0.2188
| 1,636.0351
| 0.178386
| -387.096131
| -387.084596
| -387.083652
| -387.135491
| 39.203
|
CC#CCC(=O)C(C)C
|
CC#CCC(=O)C(C)C
| true
|
CCCCC(C)C(C)C
| 124.183
| 37.912
| 1.6249
| 1
| 0
|
|
117,645
| 1.95068
| 1.42964
| 1.19659
| 4.2744
| 70.68
| -0.246
| 0.0183
| 0.2643
| 1,181.858
| 0.169956
| -477.456139
| -477.446175
| -477.44523
| -477.491097
| 36.548
|
C[NH2+]CC(C)(O)C([O-])=O
|
C[NH2+]CC(C)(O)C(=O)[O-]
| false
|
CCCC(C)(C)C(C)C
| 133.147
| 28.3472
| -3.3195
| 3
| 2
|
|
93,211
| 2.78379
| 1.32225
| 0.93372
| 3.7815
| 83.18
| -0.2376
| -0.0252
| 0.2124
| 1,280.4052
| 0.171885
| -403.211893
| -403.202853
| -403.201909
| -403.245422
| 34.152
|
CC1CNC(=O)C(C)=C1
|
CC1=CC(C)CNC1=O
| false
|
CC1CCC(C)C(C)C1
|
O=C1C=CCCN1
| 125.171
| 35.9307
| 0.6986
| 1
| 1
|
26,073
| 3.38193
| 1.22193
| 0.94195
| 3.7978
| 66.31
| -0.2602
| -0.0165
| 0.2437
| 1,160.7147
| 0.102847
| -432.894959
| -432.887088
| -432.886144
| -432.928195
| 28.087
|
NC(C#N)C1=COC=N1
|
N#CC(N)c1cocn1
| false
|
CCC(C)C1CCCC1
|
c1cocn1
| 123.115
| 29.0444
| 0.19798
| 4
| 1
|
48,236
| 2.04729
| 1.62542
| 0.96537
| 2.561
| 69.32
| -0.26
| -0.101
| 0.159
| 1,154.4175
| 0.099226
| -470.016014
| -470.006984
| -470.00604
| -470.050955
| 30.488
|
N=CN(C=N)C(=O)C=O
|
N=CN(C=N)C(=O)C=O
| true
|
CCC(C)C(CC)CC
| 127.103
| 30.4774
| -0.77196
| 4
| 2
|
|
36,411
| 4.00115
| 1.07736
| 1.00709
| 3.6272
| 75.36
| -0.2579
| 0.0314
| 0.2893
| 1,204.8232
| 0.149614
| -401.943357
| -401.935887
| -401.934943
| -401.975871
| 29.08
|
N#CCC1OC2CC1C2
|
N#CCC1OC2CC1C2
| true
|
CCCC1CC2CC1C2
|
C1OC2CC1C2
| 123.155
| 31.615
| 1.07748
| 2
| 0
|
15,956
| 3.13196
| 1.90424
| 1.37604
| 1.9337
| 70.61
| -0.2522
| 0.0177
| 0.2699
| 916.3969
| 0.129114
| -346.526687
| -346.51905
| -346.518106
| -346.558825
| 28.616
|
C#CC1OCC11CC1
|
C#CC1OCC12CC2
| false
|
CCC1CCC12CC2
|
C1CC12COC2
| 108.14
| 30.24
| 0.7986
| 1
| 0
|
104,989
| 2.2963
| 1.28565
| 1.03423
| 1.7909
| 84.08
| -0.2543
| 0.0551
| 0.3094
| 1,262.0028
| 0.179911
| -387.039024
| -387.028757
| -387.027813
| -387.074204
| 38.446
|
CC(C#C)C1(CO)CC1
|
C#CC(C)C1(CO)CC1
| false
|
CCC(C)C1(CC)CC1
|
C1CC1
| 124.183
| 36.7498
| 1.0282
| 1
| 1
|
95,858
| 2.39923
| 1.44674
| 1.13793
| 3.77
| 72.26
| -0.2595
| 0.0168
| 0.2763
| 1,134.1954
| 0.148112
| -439.09565
| -439.087221
| -439.086277
| -439.128696
| 31.487
|
CC1COCC(O1)C#N
|
CC1COCC(C#N)O1
| false
|
CCC1CCCC(C)C1
|
C1COCCO1
| 127.143
| 30.767
| 0.31388
| 3
| 0
|
4,986
| 3.38729
| 2.47093
| 1.42997
| 1.4474
| 64.98
| -0.2097
| -0.0259
| 0.1839
| 798.7865
| 0.098427
| -394.846901
| -394.840471
| -394.839527
| -394.877136
| 25.242
|
NC1=NC=CN=C1O
|
Nc1nccnc1O
| false
|
CC1CCCCC1C
|
c1cnccn1
| 111.104
| 28.1092
| -0.2356
| 4
| 2
|
101,092
| 2.36109
| 1.30938
| 0.98669
| 1.7544
| 73.09
| -0.2582
| -0.039
| 0.2192
| 1,252.1305
| 0.155294
| -460.136838
| -460.126793
| -460.125848
| -460.172454
| 35.314
|
COC(C)C1(CO1)C=O
|
COC(C)C1(C=O)CO1
| false
|
CCC(C)C1(CC)CC1
|
C1CO1
| 130.143
| 31.218
| -0.0108
| 3
| 0
|
65,169
| 2.51712
| 1.32163
| 1.18771
| 3.016
| 78.08
| -0.2376
| 0.0242
| 0.2617
| 1,144.9157
| 0.145168
| -401.859771
| -401.850672
| -401.849727
| -401.893818
| 34.023
|
CC1(CN1)C1OC1C#C
|
C#CC1OC1C1(C)CN1
| false
|
CCC1CC1C1(C)CC1
|
C1NC1C1CO1
| 123.155
| 33.9017
| -0.2511
| 2
| 1
|
7,487
| 3.91657
| 1.1057
| 1.04806
| 1.3516
| 77.98
| -0.2613
| 0.0781
| 0.3394
| 1,239.9263
| 0.199556
| -350.193896
| -350.184588
| -350.183644
| -350.227834
| 34.693
|
CC1(CCO)CCC1
|
CC1(CCO)CCC1
| true
|
CCCC1(C)CCC1
|
C1CCC1
| 114.188
| 33.6608
| 1.559
| 1
| 1
|
120,377
| 3.06917
| 0.96121
| 0.79086
| 1.9621
| 75.34
| -0.2465
| 0.02
| 0.2666
| 1,454.3567
| 0.171045
| -440.297848
| -440.288363
| -440.287418
| -440.333773
| 34.002
|
CC1OC=NC1CCO
|
CC1OC=NC1CCO
| true
|
CCCC1CCCC1C
|
C1=NCCO1
| 129.159
| 34.5298
| 0.1844
| 3
| 1
|
97,266
| 2.22877
| 1.1592
| 1.04002
| 5.309
| 74.47
| -0.2459
| -0.0357
| 0.2103
| 1,244.7832
| 0.121237
| -434.088988
| -434.078866
| -434.077922
| -434.124536
| 35.137
|
CC(C=O)(N=CN)C#N
|
CC(C#N)(C=O)N=CN
| false
|
CCCC(C)(CC)CC
| 125.131
| 32.7614
| -0.54542
| 3
| 1
|
|
9,332
| 5.07722
| 0.87562
| 0.75733
| 1.2675
| 63.16
| -0.255
| -0.0974
| 0.1575
| 1,435.9807
| 0.126649
| -420.881603
| -420.872287
| -420.871342
| -420.917066
| 30.542
|
COCCC(=O)C=O
|
COCCC(=O)C=O
| true
|
CCCCC(C)CC
| 116.116
| 27.564
| -0.2091
| 3
| 0
|
|
6,732
| 6.4966
| 0.73016
| 0.69436
| 2.1294
| 67.02
| -0.24
| 0.0261
| 0.2661
| 1,572.6991
| 0.116335
| -399.790563
| -399.780833
| -399.779889
| -399.828119
| 32.1
|
NC(=O)CC#CCO
|
NC(=O)CC#CCO
| true
|
CCCCCC(C)C
| 113.116
| 28.6732
| -1.1425
| 2
| 2
|
|
35,098
| 2.26591
| 1.73672
| 1.1151
| 0.6859
| 86.06
| -0.2427
| 0.0194
| 0.2621
| 1,120.7951
| 0.158889
| -348.716415
| -348.708093
| -348.707149
| -348.749593
| 32.744
|
C#CC1C=CCC11CC1
|
C#CC1C=CCC12CC2
| false
|
CCC1CCCC12CC2
|
C1=CCC2(C1)CC2
| 118.179
| 37.747
| 1.9759
| 0
| 0
|
101,496
| 2.70969
| 0.88303
| 0.7567
| 2.5236
| 85.29
| -0.2458
| -0.06
| 0.1858
| 1,585.7901
| 0.180111
| -420.435085
| -420.424375
| -420.423431
| -420.471231
| 38.623
|
CCC(C)N=C(N)C=O
|
CCC(C)N=C(N)C=O
| true
|
CCC(C)CC(C)CC
| 128.175
| 37.4394
| 0.341
| 2
| 1
|
|
33,321
| 4.73397
| 0.82175
| 0.77629
| 2.2455
| 89.28
| -0.2277
| -0.0142
| 0.2135
| 1,449.5507
| 0.111135
| -383.383854
| -383.375778
| -383.374834
| -383.417037
| 30.216
|
C#CC#CC1C2COC12
|
C#CC#CC1C2COC12
| true
|
CCCCC1C2CCC12
|
C1OC2CC12
| 118.135
| 33.329
| 0.2678
| 1
| 0
|
102,530
| 1.81177
| 1.16374
| 0.84434
| 2.1404
| 82.93
| -0.2691
| -0.0352
| 0.234
| 1,495.5162
| 0.202523
| -425.445298
| -425.43413
| -425.433186
| -425.4825
| 39.723
|
CCC(CC)C(O)C=O
|
CCC(CC)C(O)C=O
| true
|
CCC(C)C(CC)CC
| 130.187
| 36.1428
| 0.9824
| 2
| 1
|
|
80,211
| 2.24503
| 1.59826
| 1.21543
| 4.5089
| 74.68
| -0.2416
| -0.0144
| 0.2271
| 1,053.3514
| 0.110166
| -420.575321
| -420.566962
| -420.566018
| -420.608155
| 31.572
|
OC1C2CC(=O)C12C#C
|
C#CC12C(=O)CC1C2O
| false
|
CCC12C(C)CC1C2C
|
O=C1CC2CC12
| 122.123
| 30.3868
| -0.4305
| 2
| 1
|
101,247
| 3.35147
| 0.85059
| 0.81268
| 1.2499
| 75.73
| -0.2591
| 0.0558
| 0.3149
| 1,522.9458
| 0.179208
| -461.344402
| -461.333804
| -461.33286
| -461.380414
| 38.572
|
CC1(C)OC1C(O)CO
|
CC1(C)OC1C(O)CO
| true
|
CCC(C)C1CC1(C)C
|
C1CO1
| 132.159
| 32.0446
| -0.483
| 3
| 2
|
54,101
| 2.78294
| 1.51475
| 1.36502
| 2.1738
| 75.6
| -0.2392
| 0.0307
| 0.2699
| 1,032.143
| 0.159917
| -419.158437
| -419.149964
| -419.14902
| -419.191274
| 32.928
|
CC1(C2CN1C2)C(N)=O
|
CC1(C(N)=O)C2CN1C2
| false
|
CC(C)C1(C)C2CC1C2
|
C1C2CN1C2
| 126.159
| 32.6624
| -0.8242
| 2
| 1
|
66,763
| 2.44079
| 2.28307
| 1.80771
| 0.2797
| 81.67
| -0.2309
| 0.0174
| 0.2483
| 877.6318
| 0.161394
| -348.71368
| -348.707058
| -348.706113
| -348.744061
| 28.637
|
CC12C3C4C3C1C=CC24
|
CC12C3C=CC1C1C3C12
| false
|
CC12C3CCC1C1C3C12
|
C1=CC2C3C1C1C2C31
| 118.179
| 34.697
| 1.6843
| 0
| 0
|
127,088
| 2.65347
| 1.3688
| 1.10266
| 3.3819
| 71.13
| -0.2278
| 0.0107
| 0.2385
| 1,144.6527
| 0.136305
| -451.304466
| -451.29566
| -451.294715
| -451.338289
| 32.058
|
CN(C)C1=C(O)NN=N1
|
CN(C)c1nn[nH]c1O
| false
|
CC(C)C1CCCC1C
|
c1c[nH]nn1
| 128.135
| 32.3745
| -0.4237
| 4
| 2
|
82,660
| 4.22182
| 1.34352
| 1.29775
| 3.8849
| 71.82
| -0.2333
| -0.0005
| 0.2328
| 992.7383
| 0.13791
| -421.807474
| -421.800587
| -421.799643
| -421.838577
| 27.957
|
OC1C2CC3C1C2C3=O
|
O=C1C2CC3C(O)C2C13
| false
|
CC1C2CC3C(C)C2C13
|
O=C1C2CC3CC2C13
| 124.139
| 29.5908
| -0.1879
| 2
| 1
|
28,804
| 3.3402
| 1.63977
| 1.12037
| 3.4652
| 66.87
| -0.1848
| 0.0574
| 0.2422
| 1,010.5159
| 0.115856
| -453.971805
| -453.964763
| -453.963819
| -454.003357
| 26.816
|
OC1=NC=C2OCCN12
|
Oc1ncc2n1CCO2
| false
|
CC1CCC2CCCC12
|
c1ncn2c1OCC2
| 126.115
| 29.3868
| -0.0189
| 4
| 1
|
127,325
| 3.40584
| 1.78818
| 1.18152
| 5.9791
| 72.95
| -0.2079
| 0.0067
| 0.2146
| 977.8208
| 0.115592
| -413.006027
| -412.998858
| -412.997914
| -413.038098
| 26.611
|
CN1C=CN2C=NN=C12
|
Cn1ccn2cnnc12
| false
|
CC1CCC2CCCC12
|
c1cn2cnnc2[nH]1
| 122.131
| 31.958
| 0.0678
| 4
| 0
|
60,280
| 3.80554
| 0.83188
| 0.80241
| 2.0059
| 75.56
| -0.2549
| 0.0788
| 0.3336
| 1,526.5696
| 0.181666
| -461.363097
| -461.353295
| -461.352351
| -461.399434
| 35.009
|
CC(O)CC1OCCO1
|
CC(O)CC1OCCO1
| true
|
CC(C)CC1CCCC1
|
C1COCO1
| 132.159
| 31.9898
| 0.1302
| 3
| 1
|
31,819
| 4.53845
| 0.98058
| 0.8577
| 2.9877
| 83.3
| -0.2244
| -0.0198
| 0.2046
| 1,363.6997
| 0.148875
| -402.017821
| -402.00946
| -402.008515
| -402.05131
| 31.61
|
CCC1=NC=C(O)C=C1
|
CCc1ccc(O)cn1
| false
|
CCC1CCC(C)CC1
|
c1ccncc1
| 123.155
| 35.2798
| 1.3496
| 2
| 1
|
128,082
| 4.66568
| 1.07101
| 0.88191
| 5.9851
| 68.26
| -0.2645
| -0.0319
| 0.2326
| 1,250.759
| 0.113969
| -450.169261
| -450.160903
| -450.159959
| -450.203494
| 28.778
|
CNC(=O)N1C=NN=C1
|
CNC(=O)n1cnnc1
| false
|
CCC(C)C1CCCC1
|
c1nnc[nH]1
| 126.119
| 29.8757
| -0.5344
| 4
| 1
|
105,031
| 2.501
| 1.23309
| 0.98427
| 2.5927
| 75.35
| -0.2523
| -0.0341
| 0.2182
| 1,270.1071
| 0.168974
| -440.266978
| -440.257213
| -440.256269
| -440.302104
| 35.769
|
CCC1(CN1)C(O)C=O
|
CCC1(C(O)C=O)CN1
| false
|
CCC(C)C1(CC)CC1
|
C1CN1
| 129.159
| 33.0955
| -0.7018
| 3
| 2
|
62,411
| 2.4634
| 1.52211
| 1.38701
| 5.4426
| 69.78
| -0.2689
| -0.0424
| 0.2265
| 999.8382
| 0.111804
| -416.794966
| -416.786806
| -416.785862
| -416.827655
| 29.886
|
CC1(C#N)C2CN2C1=O
|
CC1(C#N)C(=O)N2CC21
| false
|
CCC1(C)C(C)C2CC21
|
O=C1CC2CN12
| 122.127
| 29.221
| -0.25932
| 2
| 0
|
39,577
| 2.56279
| 1.98163
| 1.58285
| 1.2228
| 80.03
| -0.2421
| 0.0231
| 0.2652
| 933.0719
| 0.162831
| -385.91124
| -385.904458
| -385.903514
| -385.941973
| 28.541
|
C1C=CC2CC=CC1O2
|
C1=CC2CC=CC(C1)O2
| false
|
C1CC2CCCC(C1)C2
|
C1=CC2CC=CC(C1)O2
| 122.167
| 36.175
| 1.66
| 1
| 0
|
2,883
| 6.56552
| 1.91412
| 1.60177
| 4.302
| 62.75
| -0.2647
| 0.0006
| 0.2654
| 755.4208
| 0.11541
| -287.469473
| -287.463234
| -287.46229
| -287.499782
| 22.858
|
N#CC1CCC=C1
|
N#CC1C=CCC1
| false
|
CCC1CCCC1
|
C1=CCCC1
| 93.129
| 27.477
| 1.47618
| 1
| 0
|
63,358
| 2.62937
| 1.50664
| 1.21065
| 4.307
| 74.42
| -0.2252
| 0.002
| 0.2272
| 1,086.605
| 0.147279
| -439.14998
| -439.14133
| -439.140386
| -439.183114
| 33.103
|
CC1(C)OC(=O)NC=C1
|
CC1(C)C=CNC(=O)O1
| false
|
CC1CCCC(C)(C)C1
|
O=C1NC=CCO1
| 127.143
| 32.8357
| 1.0185
| 2
| 1
|
129,657
| 2.37646
| 1.90692
| 1.06116
| 6.2591
| 70.97
| -0.2142
| -0.0551
| 0.1591
| 1,036.758
| 0.102225
| -470.01739
| -470.009617
| -470.008673
| -470.049387
| 29.754
|
NC1=C(N)C(=O)ON=C1
|
Nc1cnoc(=O)c1N
| false
|
CC1CCCC(C)C1C
|
O=c1cccno1
| 127.103
| 31.5978
| -0.8008
| 5
| 2
|
131,893
| 2.82298
| 1.64723
| 1.04692
| 4.9194
| 64.48
| -0.2739
| -0.0809
| 0.1929
| 1,039.1317
| 0.088671
| -489.835631
| -489.827856
| -489.826912
| -489.872579
| 26.545
|
CC1=C(N=CO1)N(=O)=O
|
Cc1ocnc1[N+](=O)[O-]
| false
|
CC(C)C1CCCC1C
|
c1cocn1
| 128.087
| 27.8944
| 0.89122
| 4
| 0
|
2,454
| 5.54162
| 2.48999
| 2.02966
| 3.9632
| 56.71
| -0.2395
| -0.0132
| 0.2263
| 644.1789
| 0.114987
| -324.58309
| -324.577341
| -324.576397
| -324.612718
| 22.202
|
O=C1CC2NC2C1
|
O=C1CC2NC2C1
| true
|
CC1CC2CC2C1
|
O=C1CC2NC2C1
| 97.117
| 24.9527
| -0.3103
| 2
| 1
|
25,277
| 3.36535
| 1.77487
| 1.17057
| 2.2409
| 68.19
| -0.2378
| -0.0151
| 0.2227
| 958.1325
| 0.104891
| -432.949158
| -432.942397
| -432.941452
| -432.98076
| 25.268
|
O=C1NCC2=NC=CN12
|
O=C1NCc2nccn21
| false
|
CC1CCC2CCCC12
|
O=C1NCc2nccn21
| 123.115
| 29.8607
| -0.0456
| 3
| 1
|
71,715
| 2.36253
| 2.07344
| 1.76945
| 1.1857
| 74.08
| -0.2186
| 0.0641
| 0.2828
| 892.0411
| 0.147729
| -401.863756
| -401.85641
| -401.855466
| -401.894916
| 30.077
|
CC12CC3N4C1C4C23O
|
CC12CC3N4C1C4C32O
| false
|
CC12CC3C4C1C4C32C
|
C1C2C3C1N1C2C31
| 123.155
| 30.8768
| -0.4239
| 2
| 1
|
23,636
| 4.00691
| 1.85257
| 1.26685
| 3.829
| 56.25
| -0.247
| -0.0603
| 0.1867
| 834.715
| 0.07222
| -442.560089
| -442.554095
| -442.553151
| -442.590405
| 22.518
|
FC1=CC(=O)OC=C1
|
O=c1cc(F)cco1
| false
|
CC1CCCC(C)C1
|
O=c1cccco1
| 114.075
| 24.936
| 0.7789
| 2
| 0
|
87,433
| 4.20988
| 1.23161
| 1.12253
| 1.7651
| 84.75
| -0.2235
| 0.0835
| 0.307
| 1,161.5704
| 0.171119
| -365.891818
| -365.884143
| -365.883199
| -365.92377
| 30.865
|
CC1CC11C2C3CN2C13
|
CC1CC12C1C3CN1C32
| false
|
CC1CC12C1C3CC1C32
|
C1C2C3N1C2C31CC1
| 121.183
| 33.986
| 0.7088
| 1
| 0
|
8,674
| 2.27656
| 1.72413
| 1.37471
| 1.2513
| 76.54
| -0.2601
| 0.0513
| 0.3114
| 1,042.6573
| 0.173713
| -348.97296
| -348.962824
| -348.961879
| -349.007295
| 37.049
|
CCC(C)(CO)C#C
|
C#CC(C)(CC)CO
| false
|
CCC(C)(CC)CC
| 112.172
| 34.3168
| 1.0282
| 1
| 1
|
|
126,215
| 1.86987
| 1.63626
| 0.96191
| 2.8192
| 71.23
| -0.2604
| -0.037
| 0.2235
| 1,225.2102
| 0.134986
| -455.127866
| -455.118833
| -455.117889
| -455.162732
| 31.871
|
CCC1=C(CO)N=NO1
|
CCc1onnc1CO
| false
|
CCC1CCCC1CC
|
c1conn1
| 128.131
| 29.5988
| 0.1243
| 4
| 1
|
28,189
| 4.99481
| 1.22313
| 0.98853
| 1.2998
| 78.16
| -0.1659
| 0.0136
| 0.1795
| 1,137.0937
| 0.126231
| -400.785119
| -400.777628
| -400.776684
| -400.816732
| 29.467
|
OC1=CC2=C(CC=C2)N1
|
Oc1cc2c([nH]1)CC=C2
| false
|
CC1CC2CCCC2C1
|
C1=Cc2cc[nH]c2C1
| 121.139
| 35.1955
| 1.2896
| 1
| 2
|
46,849
| 2.59541
| 1.80986
| 1.16328
| 4.3077
| 74.28
| -0.2427
| -0.0646
| 0.1781
| 1,030.8596
| 0.13801
| -418.011064
| -418.00363
| -418.002686
| -418.043079
| 28.935
|
N=C1N2CC2CCC1=O
|
N=C1C(=O)CCC2CN12
| false
|
CC1CCC2CC2C1C
|
N=C1C(=O)CCC2CN12
| 124.143
| 32.4617
| 0.01077
| 2
| 1
|
100,376
| 2.10252
| 1.18533
| 1.04345
| 4.2335
| 78.7
| -0.2721
| 0.0037
| 0.2758
| 1,283.6106
| 0.154538
| -423.015629
| -423.005112
| -423.004168
| -423.051081
| 37.703
|
CCC(C)(OC=O)C#C
|
C#CC(C)(CC)OC=O
| false
|
CCCC(C)(CC)CC
| 126.155
| 34.678
| 0.9613
| 2
| 0
|
|
106,985
| 2.91381
| 1.24874
| 1.00474
| 2.9341
| 83.66
| -0.2315
| -0.0066
| 0.225
| 1,278.3435
| 0.181289
| -387.096018
| -387.086506
| -387.085562
| -387.130422
| 35.336
|
CCC12CC1C(C)C2=O
|
CCC12CC1C(C)C2=O
| true
|
CCC12CC1C(C)C2C
|
O=C1CC2CC12
| 124.183
| 35.002
| 1.6215
| 1
| 0
|
51,298
| 3.20177
| 1.09426
| 0.89241
| 3.7759
| 74.75
| -0.2422
| -0.0409
| 0.2013
| 1,270.2197
| 0.124039
| -437.920213
| -437.911938
| -437.910994
| -437.954252
| 29.556
|
N=C1OCC=C1CC=O
|
N=C1OCC=C1CC=O
| true
|
CCCC1CCCC1C
|
N=C1C=CCO1
| 125.127
| 32.4427
| 0.50927
| 3
| 1
|
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