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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
103,127
| 2.21429
| 1.09903
| 1.03372
| 2.9043
| 81.24
| -0.2392
| -0.0183
| 0.2209
| 1,333.0508
| 0.179427
| -424.225316
| -424.21485
| -424.213906
| -424.260794
| 38.085
|
CCC1(C)C(O)C1C=O
|
CCC1(C)C(O)C1C=O
| true
|
CCC1C(C)C1(C)CC
|
C1CC1
| 128.171
| 33.9588
| 0.5923
| 2
| 1
|
112,902
| 1.97385
| 1.55329
| 1.12985
| 3.1931
| 80.38
| -0.2442
| 0.0645
| 0.3086
| 1,209.8455
| 0.20697
| -425.436388
| -425.426941
| -425.425996
| -425.470205
| 36.843
|
CC1CC(O)CC1CO
|
CC1CC(O)CC1CO
| true
|
CCC1CC(C)CC1C
|
C1CCCC1
| 130.187
| 34.9806
| 0.3857
| 2
| 2
|
9,719
| 3.87783
| 1.55285
| 1.54191
| 2.6445
| 66.67
| -0.2505
| -0.0404
| 0.2101
| 895.5582
| 0.130152
| -383.76205
| -383.754583
| -383.753639
| -383.793983
| 28.025
|
OC1(CCC=C1)C=O
|
O=CC1(O)C=CCC1
| false
|
CCC1(C)CCCC1
|
C1=CCCC1
| 112.128
| 29.3878
| 0.2664
| 2
| 1
|
86,347
| 2.04277
| 1.71688
| 1.04764
| 1.6821
| 74.82
| -0.2453
| 0.0684
| 0.3137
| 1,167.1642
| 0.170986
| -440.232078
| -440.223275
| -440.222331
| -440.265716
| 33.903
|
OC1CC(O)C1N1CC1
|
OC1CC(O)C1N1CC1
| true
|
CC1CC(C)C1C1CC1
|
C1CC(N2CC2)C1
| 129.159
| 31.9916
| -1.2039
| 3
| 2
|
36,194
| 3.33698
| 1.19768
| 1.05734
| 2.069
| 80.61
| -0.2407
| 0.0462
| 0.2869
| 1,196.7215
| 0.158147
| -385.823839
| -385.815259
| -385.814315
| -385.857485
| 32.607
|
C#CCC12CCC1CO2
|
C#CCC12CCC1CO2
| true
|
CCCC12CCC1CC2
|
C1CC2OCC12
| 122.167
| 34.857
| 1.1887
| 1
| 0
|
70,132
| 2.36803
| 1.91818
| 1.2428
| 2.692
| 77.16
| -0.2272
| -0.0183
| 0.2089
| 1,028.7156
| 0.148284
| -401.961154
| -401.953168
| -401.952223
| -401.99341
| 31.183
|
CC12NC1C=CCC2=O
|
CC12NC1C=CCC2=O
| true
|
CC1CCCC2CC12C
|
O=C1CC=CC2NC12
| 123.155
| 34.0927
| 0.2459
| 2
| 1
|
66,445
| 2.58293
| 1.69453
| 1.32614
| 2.1153
| 82.91
| -0.1992
| 0.0762
| 0.2754
| 1,070.5285
| 0.16871
| -365.911259
| -365.902365
| -365.901421
| -365.944121
| 34.106
|
CC12C3N4C1C2(C)C34C
|
CC12C3N4C1C2(C)C34C
| true
|
CC12C3C1C1(C)C3C21C
|
C12C3C1N1C2C31
| 121.183
| 34.034
| 0.8513
| 1
| 0
|
30,287
| 3.00939
| 1.62866
| 1.09335
| 1.7187
| 83.76
| -0.1609
| 0.0483
| 0.2091
| 1,106.2439
| 0.16244
| -382.093447
| -382.085606
| -382.084662
| -382.125459
| 30.815
|
CN1CCC2=C1C=CN2
|
CN1CCc2[nH]ccc21
| false
|
CC1CCC2CCCC12
|
c1cc2c([nH]1)CCN2
| 122.171
| 37.7667
| 1.007
| 1
| 1
|
8,107
| 2.86505
| 1.8662
| 1.41485
| 1.2083
| 74.94
| -0.2418
| 0.0791
| 0.321
| 975.0763
| 0.176043
| -348.975003
| -348.966395
| -348.96545
| -349.007296
| 33.124
|
CC1C2C(C)CC12O
|
CC1CC2(O)C(C)C12
| false
|
CC1CC2(C)C(C)C12
|
C1CC2CC12
| 112.172
| 31.3848
| 1.0232
| 1
| 1
|
78,278
| 3.30968
| 1.24018
| 1.07813
| 2.1548
| 85.25
| -0.1843
| 0.0718
| 0.2561
| 1,237.4409
| 0.179931
| -383.151944
| -383.142859
| -383.141915
| -383.184872
| 35.531
|
CN1C2C1C1(C)C2N1C
|
CN1C2C1C1(C)C2N1C
| true
|
CC1C2C1C1(C)C(C)C21
|
N1C2C1C1NC21
| 124.187
| 35.295
| -0.2447
| 2
| 0
|
90,501
| 2.66568
| 1.23091
| 1.11252
| 3.9081
| 81.98
| -0.2349
| 0.0071
| 0.242
| 1,215.5184
| 0.169498
| -403.136549
| -403.127365
| -403.126421
| -403.170279
| 34.254
|
CC1CC2N(C=O)C12C
|
CC1CC2N(C=O)C12C
| true
|
CCC1C2CC(C)C12C
|
C1CC2NC12
| 125.171
| 33.877
| 0.6255
| 1
| 0
|
34,505
| 4.43297
| 1.42875
| 1.25315
| 1.883
| 78.13
| -0.2311
| -0.0436
| 0.1875
| 980.9299
| 0.113669
| -379.580125
| -379.573447
| -379.572502
| -379.611075
| 26.93
|
C#CC1=NC2C3CN1C23
|
C#CC1=NC2C3CN1C32
| false
|
CCC1CC2C3CC1C23
|
C1=NC2C3CN1C32
| 118.139
| 34.04
| -0.2857
| 2
| 0
|
85,466
| 2.42243
| 1.44226
| 1.07196
| 4.3578
| 73.64
| -0.2663
| 0.0088
| 0.2751
| 1,145.9743
| 0.134924
| -421.842143
| -421.833575
| -421.832631
| -421.875471
| 32.046
|
CC1CC(=O)OC1C#C
|
C#CC1OC(=O)CC1C
| false
|
CCC1CC(C)CC1C
|
O=C1CCCO1
| 124.139
| 32.494
| 0.5712
| 2
| 0
|
114,381
| 2.55741
| 1.22733
| 0.98291
| 3.0658
| 69.68
| -0.2428
| -0.03
| 0.2128
| 1,211.6888
| 0.134646
| -458.912091
| -458.903645
| -458.9027
| -458.945922
| 30.955
|
OCC1OC2C(C=O)C12
|
O=CC1C2OC(CO)C12
| false
|
CCC1CC2C(CC)C12
|
C1OC2CC12
| 128.127
| 28.7908
| -0.809
| 3
| 1
|
118,739
| 2.90191
| 0.91193
| 0.80808
| 1.8622
| 79.33
| -0.2404
| -0.0241
| 0.2163
| 1,509.8943
| 0.179207
| -424.240529
| -424.230518
| -424.229574
| -424.27598
| 37.261
|
CCCC1(O)CC(=O)C1
|
CCCC1(O)CC(=O)C1
| true
|
CCCC1(C)CC(C)C1
|
O=C1CCC1
| 128.171
| 34.0988
| 0.8805
| 2
| 1
|
121,994
| 5.54855
| 0.52089
| 0.49636
| 3.0665
| 77.54
| -0.245
| -0.0222
| 0.2228
| 2,187.5391
| 0.178506
| -461.355956
| -461.344767
| -461.343823
| -461.393949
| 37.929
|
COCCC(O)CC=O
|
COCCC(O)CC=O
| true
|
CCCCC(C)CCC
| 132.159
| 33.1808
| -0.0272
| 3
| 1
|
|
61,540
| 3.44155
| 0.86763
| 0.82963
| 2.1758
| 80.33
| -0.2598
| -0.0367
| 0.2231
| 1,479.6936
| 0.179953
| -424.225596
| -424.215693
| -424.214749
| -424.260943
| 36.7
|
CC1(CC(O)C=O)CC1
|
CC1(CC(O)C=O)CC1
| true
|
CCC(C)CC1(C)CC1
|
C1CC1
| 128.171
| 34.0288
| 0.7364
| 2
| 1
|
29,970
| 5.93604
| 0.82702
| 0.75287
| 5.8614
| 74.51
| -0.219
| 0.0057
| 0.2247
| 1,461.2978
| 0.123938
| -437.934009
| -437.925352
| -437.924408
| -437.968658
| 30.283
|
CN1C=CC(OC=O)=C1
|
Cn1ccc(OC=O)c1
| false
|
CCCC1CCC(C)C1
|
c1cc[nH]c1
| 125.127
| 32.105
| 0.5603
| 3
| 0
|
42,134
| 1.94421
| 1.84955
| 1.10925
| 1.0444
| 80.19
| -0.2431
| -0.006
| 0.2371
| 1,148.4193
| 0.184502
| -424.20013
| -424.191745
| -424.190801
| -424.23291
| 32.703
|
C1COCC=CCOC1
|
C1=CCOCCCOC1
| false
|
C1CCCCCCCC1
|
C1=CCOCCCOC1
| 128.171
| 35.395
| 0.9795
| 2
| 0
|
34,855
| 2.56761
| 1.55504
| 1.44629
| 1.2316
| 79.21
| -0.2418
| 0.037
| 0.2788
| 1,017.1036
| 0.160893
| -385.850182
| -385.842481
| -385.841536
| -385.882184
| 30.862
|
C#CC1C2CCCC1O2
|
C#CC1C2CCCC1O2
| true
|
CCC1C2CCCC1C2
|
C1CC2CC(C1)O2
| 122.167
| 34.835
| 1.1871
| 1
| 0
|
8,017
| 3.30335
| 2.10551
| 1.58534
| 4.3314
| 64.25
| -0.2667
| 0.0109
| 0.2777
| 838.7803
| 0.130596
| -383.763159
| -383.756079
| -383.755135
| -383.794322
| 26.987
|
CC12CCC1C(=O)O2
|
CC12CCC1C(=O)O2
| true
|
CC1CC2(C)CCC12
|
O=C1OC2CCC12
| 112.128
| 27.221
| 0.7119
| 2
| 0
|
67,025
| 2.22988
| 2.07808
| 1.66736
| 2.0068
| 78.23
| -0.2393
| -0.0014
| 0.238
| 942.8771
| 0.159589
| -382.045456
| -382.037604
| -382.03666
| -382.07713
| 31.393
|
CC12C3CC1(C)N=CN23
|
CC12CC3N(C=N1)C32C
| false
|
CC12CCC3C(C1)C32C
|
C1=NC2CC3C2N13
| 122.171
| 35.546
| 0.6336
| 2
| 0
|
121,764
| 7.01865
| 0.51555
| 0.48758
| 2.4482
| 78.07
| -0.2477
| -0.0128
| 0.2349
| 2,269.7594
| 0.178048
| -461.35051
| -461.339104
| -461.33816
| -461.389525
| 37.546
|
COCCC(=O)COC
|
COCCC(=O)COC
| true
|
CCCCC(C)CCC
| 132.159
| 33.376
| 0.2384
| 3
| 0
|
|
79,704
| 2.68983
| 1.6634
| 1.30951
| 0.9475
| 77.64
| -0.2258
| 0.0646
| 0.2905
| 1,033.788
| 0.172447
| -403.080564
| -403.072602
| -403.071658
| -403.11289
| 31.992
|
CC1C2C3NC3C1C2O
|
CC1C2C(O)C1C1NC12
| false
|
CC1C2C(C)C1C1CC12
|
C1C2CC1C1NC21
| 125.171
| 32.8625
| -0.4166
| 2
| 2
|
13,471
| 3.3523
| 1.89753
| 1.23993
| 2.0093
| 64.06
| -0.2586
| -0.0298
| 0.2288
| 933.8659
| 0.118015
| -399.861527
| -399.853499
| -399.852554
| -399.894823
| 27.702
|
CC(=O)N1CCC1=O
|
CC(=O)N1CCC1=O
| true
|
CC(C)C1CCC1C
|
O=C1CCN1
| 113.116
| 27.011
| -0.2348
| 2
| 0
|
83,876
| 2.00169
| 1.76743
| 1.27088
| 1.379
| 84.7
| -0.2463
| 0.0672
| 0.3135
| 1,135.3735
| 0.207828
| -388.295165
| -388.286383
| -388.285439
| -388.327988
| 35.18
|
CC1CCCC2C(O)C12
|
CC1CCCC2C(O)C12
| true
|
CC1CCCC2C(C)C12
|
C1CCC2CC2C1
| 126.199
| 36.0018
| 1.4133
| 1
| 1
|
43,465
| 2.99074
| 1.45955
| 1.06217
| 2.6942
| 67.22
| -0.2596
| -0.0251
| 0.2345
| 1,075.0703
| 0.11424
| -453.997699
| -453.990232
| -453.989288
| -454.030192
| 28.113
|
O=C1CC2(CN2)C(=O)N1
|
O=C1CC2(CN2)C(=O)N1
| true
|
CC1CC(C)C2(CC2)C1
|
O=C1CC2(CN2)C(=O)N1
| 126.115
| 28.5004
| -1.6251
| 3
| 2
|
111,999
| 2.75918
| 1.30076
| 1.14217
| 1.4889
| 83.06
| -0.2216
| 0.0071
| 0.2287
| 1,193.1883
| 0.183164
| -387.083739
| -387.075111
| -387.074167
| -387.116804
| 33.957
|
CCC1C=CC2C(O)C12
|
CCC1C=CC2C(O)C12
| true
|
CCC1CCC2C(C)C12
|
C1=CC2CC2C1
| 124.183
| 35.9078
| 1.1893
| 1
| 1
|
96,456
| 2.10128
| 1.85752
| 1.26363
| 1.6508
| 81.67
| -0.2223
| 0.0813
| 0.3036
| 1,096.2025
| 0.196298
| -404.316597
| -404.308386
| -404.307442
| -404.348703
| 33.322
|
CC1OCCCN2CC12
|
CC1OCCCN2CC12
| true
|
CC1CCCCC2CC12
|
C1COCC2CN2C1
| 127.187
| 35.392
| 0.4794
| 2
| 0
|
69,414
| 4.6568
| 0.90473
| 0.83005
| 1.9149
| 81.54
| -0.245
| 0.0576
| 0.3026
| 1,415.2257
| 0.156789
| -385.827332
| -385.818246
| -385.817302
| -385.861258
| 34.323
|
CC12CC(CC#C)C1O2
|
C#CCC1CC2(C)OC12
| false
|
CCCC1CC2(C)CC12
|
C1CC2OC12
| 122.167
| 34.835
| 1.1871
| 1
| 0
|
131,653
| 3.05829
| 1.25699
| 0.89914
| 2.3914
| 69.95
| -0.2599
| -0.0958
| 0.1641
| 1,200.8228
| 0.099554
| -469.952745
| -469.944648
| -469.943704
| -469.985872
| 29.349
|
OCC1=CC(=N)ON=N1
|
N=c1cc(CO)nno1
| false
|
CCC1CCCC(C)C1
|
N=c1ccnno1
| 127.103
| 26.0755
| -0.95863
| 5
| 2
|
20,458
| 6.6061
| 1.43948
| 1.28804
| 3.7589
| 56.43
| -0.277
| -0.0723
| 0.2047
| 890.3891
| 0.084555
| -410.749908
| -410.743584
| -410.74264
| -410.78161
| 22.263
|
C1NC1C1=NON=N1
|
C1NC1c1nnon1
| false
|
C1CCC(C2CC2)C1
|
C1NC1c1nnon1
| 112.092
| 22.8367
| -0.8911
| 5
| 1
|
132,520
| 3.08078
| 1.30154
| 0.92017
| 0.4951
| 76.07
| -0.2169
| 0.0007
| 0.2176
| 1,199.2244
| 0.12389
| -445.928736
| -445.92064
| -445.919696
| -445.961426
| 30.794
|
CC1=CC=C(O)C=C1F
|
Cc1ccc(O)cc1F
| false
|
CC1CCC(C)C(C)C1
|
c1ccccc1
| 126.13
| 32.8018
| 1.83972
| 1
| 1
|
20,782
| 4.69135
| 1.88929
| 1.45404
| 2.9532
| 71.38
| -0.2326
| 0.0347
| 0.2672
| 863.7988
| 0.133022
| -342.777039
| -342.770312
| -342.769368
| -342.808131
| 25.413
|
CC1CC2=CC=NN12
|
CC1Cc2ccnn21
| false
|
CC1CC2CCCC12
|
c1cc2n(n1)CC2
| 108.144
| 30.642
| 1.0002
| 2
| 0
|
95,914
| 2.22894
| 1.46902
| 1.18259
| 1.266
| 83.7
| -0.2461
| 0.0507
| 0.2968
| 1,165.8745
| 0.181326
| -387.066449
| -387.056835
| -387.055891
| -387.100358
| 36.509
|
CC1COCC1(C)C#C
|
C#CC1(C)COCC1C
| false
|
CCC1(C)CCCC1C
|
C1CCOC1
| 124.183
| 36.923
| 1.2922
| 1
| 0
|
17,377
| 3.80713
| 1.49861
| 1.24099
| 1.5643
| 74.27
| -0.2445
| 0.0724
| 0.3169
| 1,040.3241
| 0.176812
| -348.973636
| -348.965352
| -348.964408
| -349.006178
| 31.796
|
CC(O)C1CC2CC12
|
CC(O)C1CC2CC21
| false
|
CC(C)C1CC2CC21
|
C1CC2CC12
| 112.172
| 31.3848
| 1.0232
| 1
| 1
|
131,710
| 6.57742
| 0.86081
| 0.78239
| 3.3961
| 61.96
| -0.2795
| -0.0885
| 0.191
| 1,355.8007
| 0.088224
| -489.875288
| -489.867126
| -489.866182
| -489.909492
| 27.58
|
OCC1=NC(C=O)=NO1
|
O=Cc1noc(CO)n1
| false
|
CCC1CCC(CC)C1
|
c1ncon1
| 128.087
| 25.6083
| -0.6256
| 5
| 1
|
44,598
| 2.85224
| 1.90772
| 1.51938
| 2.8992
| 74.71
| -0.247
| 0.0251
| 0.2721
| 917.7426
| 0.15166
| -401.966083
| -401.959558
| -401.958613
| -401.996903
| 27.125
|
N=C1OC2C3CCC1C23
|
N=C1OC2C3CCC1C32
| false
|
CC1CC2C3CCC1C32
|
N=C1OC2C3CCC1C32
| 123.155
| 32.3037
| 1.01847
| 2
| 1
|
131,365
| 3.64315
| 1.60437
| 1.11431
| 2.8229
| 64.99
| -0.2155
| 0.0104
| 0.2259
| 976.419
| 0.0932
| -448.929399
| -448.922607
| -448.921663
| -448.960354
| 26.205
|
OC1=NNC2=C1C=NN2
|
Oc1n[nH]c2[nH]ncc12
| false
|
CC1CCC2CCCC12
|
c1n[nH]c2[nH]ncc12
| 124.103
| 29.9042
| -0.0084
| 3
| 3
|
101,896
| 3.15319
| 0.62867
| 0.54758
| 2.9422
| 84.6
| -0.2519
| -0.0246
| 0.2273
| 2,045.1669
| 0.201738
| -425.438001
| -425.426533
| -425.425589
| -425.476539
| 39.406
|
CCC(C)OCCC=O
|
CCC(C)OCCC=O
| true
|
CCCCCC(C)CC
| 130.187
| 36.386
| 1.3905
| 2
| 0
|
|
13,797
| 4.06305
| 1.27079
| 1.16027
| 2.7006
| 70.4
| -0.2236
| 0.0154
| 0.239
| 1,103.0123
| 0.153126
| -381.12761
| -381.118638
| -381.117693
| -381.161443
| 32.208
|
CCN1CC1C(N)=O
|
CCN1CC1C(N)=O
| true
|
CCC1CC1C(C)C
|
C1CN1
| 114.148
| 30.2294
| -0.8242
| 2
| 1
|
48,634
| 3.43025
| 1.42843
| 1.20375
| 2.6514
| 71.38
| -0.2185
| -0.0385
| 0.18
| 1,046.2911
| 0.148406
| -439.046409
| -439.038719
| -439.037775
| -439.078974
| 29.493
|
O=CC12CN(C1)CCO2
|
O=CC12CN(CCO1)C2
| false
|
CCC12CCCC(C1)C2
|
C1CN2CC(C2)O1
| 127.143
| 31.187
| -0.7301
| 3
| 0
|
71,945
| 2.50371
| 1.92401
| 1.41876
| 1.1672
| 80.28
| -0.2478
| 0.075
| 0.3227
| 995.3156
| 0.184825
| -387.079165
| -387.071644
| -387.0707
| -387.110878
| 31.306
|
OC12CC3CC(CC1)C23
|
OC12CCC3CC(C1)C32
| false
|
CC12CCC3CC(C1)C32
|
C1CC2CC3CC1C23
| 124.183
| 33.8878
| 1.1673
| 1
| 1
|
40,573
| 4.21314
| 1.17876
| 1.11011
| 1.5907
| 78.3
| -0.2285
| 0.0817
| 0.3102
| 1,155.255
| 0.160221
| -385.802112
| -385.794884
| -385.79394
| -385.834151
| 29.114
|
C1CC1C1C2C3OC1C23
|
C1CC1C1C2OC3C2C31
| false
|
C1CC1C1C2CC3C2C31
|
C1CC1C1C2OC3C2C31
| 122.167
| 31.855
| 1.0396
| 1
| 0
|
58,184
| 2.15017
| 1.20638
| 0.9596
| 1.2702
| 91.84
| -0.253
| 0.0691
| 0.3221
| 1,433.5961
| 0.248726
| -390.702996
| -390.691154
| -390.69021
| -390.739212
| 45.467
|
CC(C)C(C)C(C)(C)O
|
CC(C)C(C)C(C)(C)O
| true
|
CC(C)C(C)C(C)(C)C
| 130.231
| 40.2998
| 2.0494
| 1
| 1
|
|
46,273
| 3.12076
| 1.56463
| 1.26734
| 3.9199
| 69.18
| -0.2389
| 0.0134
| 0.2524
| 996.1315
| 0.12445
| -437.853141
| -437.845637
| -437.844693
| -437.885295
| 28.575
|
O=C1NCC11OC2CC12
|
O=C1NCC12OC1CC12
| false
|
CC1CCC12CC1CC12
|
O=C1NCC12OC1CC12
| 125.127
| 28.7207
| -0.7263
| 2
| 1
|
39,492
| 2.03193
| 1.66261
| 1.16636
| 0.1576
| 90.94
| -0.2564
| 0.0737
| 0.3301
| 1,206.8837
| 0.233143
| -352.348449
| -352.339899
| -352.338955
| -352.381077
| 35.031
|
C1C2CCCCCCC12
|
C1CCCC2CC2CC1
| false
|
C1CCCC2CC2CC1
|
C1CCCC2CC2CC1
| 124.227
| 39.299
| 2.9767
| 0
| 0
|
40,018
| 3.5722
| 1.3597
| 1.13091
| 1.0801
| 82.71
| -0.2244
| 0.0038
| 0.2282
| 1,108.4816
| 0.162521
| -382.027916
| -382.020528
| -382.019584
| -382.059962
| 29.881
|
C1NC11CC2NC2C=C1
|
C1=CC2(CN2)CC2NC12
| false
|
C1CC2(CC2)CC2CC12
|
C1=CC2(CN2)CC2NC12
| 122.171
| 35.2024
| -0.3713
| 2
| 2
|
71,053
| 2.3983
| 2.12262
| 1.32682
| 1.7474
| 82.76
| -0.2066
| -0.0297
| 0.1768
| 988.2739
| 0.158221
| -385.790081
| -385.782133
| -385.781189
| -385.821674
| 32.467
|
CC12CC=C3CC1(O)C23
|
CC12CC=C3CC1(O)C32
| false
|
CC12CCC3CC1(C)C32
|
C1=C2CC3C(C1)C23
| 122.167
| 33.8638
| 1.0874
| 1
| 1
|
23,201
| 2.33697
| 1.39514
| 0.96949
| 1.7267
| 76.39
| -0.2475
| 0.0019
| 0.2494
| 1,236.0863
| 0.145376
| -439.007226
| -438.998207
| -438.997263
| -439.041223
| 33.422
|
CCC12OC1CC2=NO
|
CCC12OC1CC2=NO
| true
|
CCC1CC2CC12CC
|
N=C1CC2OC12
| 127.143
| 31.7335
| 0.7679
| 3
| 1
|
94,854
| 3.9167
| 1.13537
| 1.06241
| 1.3826
| 71.17
| -0.2525
| 0.0657
| 0.3181
| 1,194.1011
| 0.158747
| -460.144334
| -460.135841
| -460.134897
| -460.178609
| 31.142
|
CC1OCC2(COC2)O1
|
CC1OCC2(COC2)O1
| true
|
CC1CCC2(CCC2)C1
|
C1OCC2(COC2)O1
| 130.143
| 30.049
| 0.1482
| 3
| 0
|
88,150
| 2.67401
| 1.58624
| 1.18163
| 2.8211
| 62.11
| -0.2547
| -0.0062
| 0.2485
| 1,020.9199
| 0.111877
| -494.909472
| -494.901577
| -494.900633
| -494.942177
| 29.023
|
OC1CC11OCOC1=O
|
O=C1OCOC12CC2O
| false
|
CC1CCCC12CC2C
|
O=C1OCOC12CC2
| 130.099
| 25.3988
| -0.9793
| 4
| 1
|
41
| 28.29567
| 4.14901
| 3.88349
| 1.0363
| 39.34
| -0.2503
| 0.0925
| 0.3428
| 368.9331
| 0.107895
| -194.254127
| -194.248585
| -194.247641
| -194.281899
| 17.888
|
CCOC
|
CCOC
| true
|
CCCC
| 60.096
| 17.55
| 0.6527
| 1
| 0
|
|
56,353
| 5.01055
| 0.84524
| 0.74851
| 4.9511
| 77.77
| -0.2563
| -0.0357
| 0.2205
| 1,457.6572
| 0.136756
| -414.163542
| -414.154548
| -414.153604
| -414.197735
| 32.696
|
NC(=NCC1CN1)C#N
|
N#CC(N)=NCC1CN1
| false
|
CCC(C)CCC1CC1
|
C1CN1
| 124.147
| 33.8931
| -1.16102
| 3
| 2
|
64,305
| 2.38357
| 1.56267
| 1.18355
| 3.4568
| 79.53
| -0.2535
| -0.0648
| 0.1888
| 1,106.7049
| 0.158385
| -423.062316
| -423.053523
| -423.052579
| -423.09545
| 33.637
|
CC1(O)CCC=C1C=O
|
CC1(O)CCC=C1C=O
| true
|
CCC1CCCC1(C)C
|
C1=CCCC1
| 126.155
| 34.0048
| 0.6565
| 2
| 1
|
3,622
| 5.41252
| 3.73979
| 3.5436
| 1.8018
| 58.85
| -0.2259
| 0.0811
| 0.307
| 490.0515
| 0.11619
| -287.347
| -287.342562
| -287.341618
| -287.374779
| 18.888
|
C1C2C3C4C2C1N34
|
C1C2C3C1N1C2C31
| false
|
C1C2C3C1C1C2C31
|
C1C2C3C1N1C2C31
| 93.129
| 24.8
| 0.0711
| 1
| 0
|
107,196
| 3.59227
| 1.18708
| 1.06426
| 0.3101
| 88.19
| -0.2361
| 0.0824
| 0.3185
| 1,254.3395
| 0.207441
| -351.144289
| -351.135882
| -351.134938
| -351.176974
| 34.154
|
CCC12CC1C1CC1C2
|
CCC12CC3CC3C1C2
| false
|
CCC12CC3CC3C1C2
|
C1C2CC2C2CC12
| 122.211
| 37.045
| 2.4425
| 0
| 0
|
48,664
| 2.27543
| 1.60131
| 1.1241
| 3.5829
| 69.27
| -0.2671
| -0.076
| 0.1912
| 1,073.6167
| 0.109682
| -457.73872
| -457.730437
| -457.729493
| -457.772077
| 29.567
|
O=CC12CCC1(O2)C=O
|
O=CC12CCC1(C=O)O2
| false
|
CCC12CCC1(CC)C2
|
C1CC2OC12
| 126.111
| 27.909
| -0.3142
| 3
| 0
|
6,731
| 5.5713
| 0.80962
| 0.72747
| 3.1693
| 74
| -0.2386
| 0.0297
| 0.2682
| 1,551.4232
| 0.139901
| -363.876143
| -363.86615
| -363.865205
| -363.914812
| 33.42
|
CCC#CCC(N)=O
|
CCC#CCC(N)=O
| true
|
CCCCCC(C)C
| 111.144
| 31.8784
| 0.2752
| 1
| 1
|
|
52,862
| 2.17613
| 0.90377
| 0.67471
| 1.7042
| 92.75
| -0.2247
| 0.0252
| 0.2499
| 1,717.4066
| 0.144593
| -364.735425
| -364.724649
| -364.723704
| -364.775082
| 36.144
|
CC#CC1(CN1)C#CC
|
CC#CC1(C#CC)CN1
| false
|
CCCC1(CCC)CC1
|
C1CN1
| 119.167
| 37.6337
| 0.375
| 1
| 1
|
73,482
| 2.53058
| 2.20078
| 1.57637
| 2.6002
| 73.21
| -0.2412
| 0.084
| 0.3252
| 908.0816
| 0.161869
| -423.01572
| -423.008932
| -423.007988
| -423.046409
| 28.554
|
CC12COC3OC1CC23
|
CC12COC3OC1CC32
| false
|
CC12CCC3CC1CC32
|
C1OC2OC3CC2C13
| 126.155
| 30.827
| 0.7677
| 2
| 0
|
55,034
| 2.94525
| 1.16123
| 1.07155
| 3.9379
| 71.98
| -0.2411
| 0.023
| 0.2641
| 1,193.6322
| 0.148889
| -435.24151
| -435.232651
| -435.231706
| -435.276068
| 32.57
|
NC(=O)C1NC1C1CN1
|
NC(=O)C1NC1C1CN1
| true
|
CC(C)C1CC1C1CC1
|
C1NC1C1CN1
| 127.147
| 31.6968
| -2.2161
| 3
| 3
|
68,489
| 2.68102
| 1.62256
| 1.25977
| 0.336
| 77.55
| -0.2457
| 0.0785
| 0.3242
| 1,060.3854
| 0.184787
| -424.219915
| -424.212151
| -424.211207
| -424.251448
| 32.332
|
OC12CC(C1)COCC2
|
OC12CCOCC(C1)C2
| false
|
CC12CCCCC(C1)C2
|
C1CC2CC(CO1)C2
| 128.171
| 33.1098
| 0.5478
| 2
| 1
|
22,378
| 2.64446
| 1.199
| 0.99617
| 1.4407
| 84.88
| -0.2249
| 0.0179
| 0.2428
| 1,281.1379
| 0.169053
| -403.088301
| -403.078911
| -403.077967
| -403.122069
| 35.691
|
CC1C2C(CC12C)=NO
|
CC1C2C(=NO)CC12C
| false
|
CCC1CC2(C)C(C)C12
|
N=C1CC2CC12
| 125.171
| 34.5995
| 1.4925
| 2
| 1
|
109,048
| 2.91265
| 1.31731
| 1.02368
| 1.1724
| 68.67
| -0.2485
| -0.0115
| 0.2371
| 1,152.5718
| 0.135789
| -458.934533
| -458.926316
| -458.925371
| -458.967491
| 31.136
|
OCC1=CC2OC2C1O
|
OCC1=CC2OC2C1O
| true
|
CCC1CC2CC2C1C
|
C1=CC2OC2C1
| 128.127
| 29.8366
| -0.953
| 3
| 2
|
51,184
| 4.1633
| 1.0083
| 0.92379
| 4.1696
| 76.05
| -0.2671
| 0.0069
| 0.2741
| 1,296.8536
| 0.159947
| -423.052338
| -423.044185
| -423.043241
| -423.085348
| 31.055
|
O=COC12CC1CCC2
|
O=COC12CCCC1C2
| false
|
CCCC12CCCC1C2
|
C1CC2CC2C1
| 126.155
| 31.838
| 1.102
| 2
| 0
|
30,809
| 2.32141
| 1.2621
| 0.8742
| 1.421
| 88.52
| -0.1713
| 0.056
| 0.2273
| 1,393.5484
| 0.182677
| -383.317732
| -383.30745
| -383.306506
| -383.353367
| 37.372
|
CCC1=C(C)C=C(N)N1
|
CCc1[nH]c(N)cc1C
| false
|
CCC1CC(C)CC1C
|
c1cc[nH]c1
| 124.187
| 39.3201
| 1.46772
| 1
| 2
|
50,080
| 3.33935
| 0.93529
| 0.78881
| 2.5437
| 73.44
| -0.2536
| -0.0337
| 0.2199
| 1,417.2421
| 0.146984
| -439.035578
| -439.02679
| -439.025846
| -439.071094
| 30.804
|
O=CC1NC1C1COC1
|
O=CC1NC1C1COC1
| true
|
CCC1CC1C1CCC1
|
C1OCC1C1CN1
| 127.143
| 31.0847
| -0.8279
| 3
| 1
|
116,206
| 2.1732
| 1.43641
| 0.97127
| 1.5157
| 85.03
| -0.2454
| 0.0799
| 0.3253
| 1,307.5215
| 0.206654
| -388.284666
| -388.275526
| -388.274582
| -388.318961
| 35.055
|
CCC1COCC11CC1
|
CCC1COCC12CC2
| false
|
CCC1CCCC12CC2
|
C1CC2(CC2)CO1
| 126.199
| 36.267
| 1.823
| 1
| 0
|
85,165
| 2.17164
| 1.75667
| 1.0809
| 2.1462
| 65.99
| -0.2562
| -0.0395
| 0.2167
| 1,079.8508
| 0.123556
| -475.065854
| -475.05744
| -475.056496
| -475.099212
| 31.65
|
NC(=O)C1C(O)CC1=O
|
NC(=O)C1C(=O)CC1O
| false
|
CC(C)C1C(C)CC1C
|
O=C1CCC1
| 129.115
| 28.3152
| -1.5784
| 3
| 2
|
2,088
| 4.89474
| 2.28504
| 1.65933
| 1.3615
| 66.71
| -0.2335
| 0.0285
| 0.2619
| 776.268
| 0.149503
| -309.731536
| -309.724731
| -309.723786
| -309.761997
| 25.76
|
CC1=CCOCC1
|
CC1=CCOCC1
| true
|
CC1CCCCC1
|
C1=CCOCC1
| 98.145
| 29.193
| 1.353
| 1
| 0
|
6,232
| 2.1041
| 2.09785
| 1.6113
| 1.7253
| 71.85
| -0.2334
| 0.0706
| 0.3041
| 964.5292
| 0.173108
| -386.131502
| -386.121536
| -386.120592
| -386.164933
| 37.203
|
CC1C(C)(O)C1(C)O
|
CC1C(C)(O)C1(C)O
| true
|
CC1C(C)(C)C1(C)C
|
C1CC1
| 116.16
| 30.4116
| 0.1381
| 2
| 2
|
117,430
| 4.66336
| 0.6763
| 0.67026
| 3.1195
| 70.93
| -0.2335
| -0.0109
| 0.2226
| 1,714.9448
| 0.134291
| -455.168072
| -455.158137
| -455.157193
| -455.205089
| 33.323
|
CNCC(=O)OCC#N
|
CNCC(=O)OCC#N
| true
|
CCCCC(C)CCC
| 128.131
| 30.4987
| -0.72742
| 4
| 1
|
|
121,128
| 3.08657
| 0.89833
| 0.85116
| 2.1457
| 75.08
| -0.2439
| 0.0694
| 0.3133
| 1,459.6419
| 0.182028
| -461.358304
| -461.348527
| -461.347582
| -461.393762
| 35.439
|
OCCC1CC(O)CO1
|
OCCC1CC(O)CO1
| true
|
CCCC1CCC(C)C1
|
C1CCOC1
| 132.159
| 32.0666
| -0.4814
| 3
| 2
|
75,692
| 2.23216
| 1.98229
| 1.17524
| 1.2271
| 68.76
| -0.2517
| -0.0453
| 0.2064
| 1,020.2027
| 0.123583
| -437.909755
| -437.901725
| -437.900781
| -437.942766
| 29.601
|
CC1C(=O)C2CN2C1=O
|
CC1C(=O)C2CN2C1=O
| true
|
CC1C(C)C2CC2C1C
|
O=C1CC(=O)N2CC12
| 125.127
| 29.672
| -0.584
| 2
| 0
|
85,378
| 2.05842
| 1.79914
| 0.99848
| 3.8279
| 67.96
| -0.2862
| -0.0125
| 0.2737
| 1,142.8862
| 0.124335
| -475.087188
| -475.079097
| -475.078153
| -475.12028
| 29.788
|
CC1CC(=N)OC(=O)O1
|
CC1CC(=N)OC(=O)O1
| true
|
CC1CC(C)CC(C)C1
|
N=C1CCOC(=O)O1
| 129.115
| 29.3717
| 0.90907
| 4
| 1
|
35,800
| 3.85728
| 1.22731
| 1.02687
| 3.8621
| 69.12
| -0.2522
| 0.0047
| 0.2569
| 1,124.9533
| 0.124939
| -437.858539
| -437.85098
| -437.850036
| -437.890797
| 28.684
|
N#CC1COC2CC2O1
|
N#CC1COC2CC2O1
| true
|
CCC1CCC2CC2C1
|
C1COC2CC2O1
| 125.127
| 28.631
| 0.06628
| 3
| 0
|
93,426
| 3.10359
| 1.21947
| 0.9185
| 3.9773
| 84.48
| -0.222
| -0.0472
| 0.1748
| 1,283.7442
| 0.171813
| -403.161358
| -403.152719
| -403.151775
| -403.195057
| 32.646
|
CN1CCC(=O)C=CC1
|
CN1CC=CC(=O)CC1
| false
|
CC1CCCC(C)CC1
|
O=C1C=CCNCC1
| 125.171
| 36.261
| 0.4472
| 2
| 0
|
20,975
| 4.60546
| 1.62781
| 1.22991
| 1.3883
| 71.68
| -0.1834
| 0.0355
| 0.2189
| 975.9484
| 0.143754
| -360.053276
| -360.045254
| -360.044309
| -360.085775
| 29.174
|
CN(C)C1=NNC=C1
|
CN(C)c1cc[nH]n1
| false
|
CC(C)C1CCCC1
|
c1cn[nH]c1
| 111.148
| 32.9147
| 0.4757
| 2
| 1
|
5,797
| 3.2904
| 1.27217
| 1.16817
| 2.4565
| 78.49
| -0.2408
| -0.0111
| 0.2297
| 1,183.5107
| 0.196122
| -350.243116
| -350.232693
| -350.231749
| -350.279646
| 37.846
|
CC(=O)CC(C)(C)C
|
CC(=O)CC(C)(C)C
| true
|
CC(C)CC(C)(C)C
| 114.188
| 34.753
| 2.0116
| 1
| 0
|
|
34,406
| 2.63417
| 1.53113
| 1.27722
| 3.9339
| 75.43
| -0.2657
| 0.0267
| 0.2924
| 1,043.9279
| 0.149819
| -401.96262
| -401.954986
| -401.954041
| -401.994901
| 29.519
|
N#CC12CCC1OCC2
|
N#CC12CCOC1CC2
| false
|
CCC12CCCC1CC2
|
C1CC2CCC2O1
| 123.155
| 31.637
| 1.07908
| 2
| 0
|
47,463
| 2.79894
| 1.22737
| 0.96736
| 4.4017
| 73.48
| -0.2595
| 0.0068
| 0.2663
| 1,218.8474
| 0.137689
| -418.068977
| -418.060564
| -418.059619
| -418.102966
| 30.052
|
O=C1CCCN1CC#N
|
N#CCN1CCCC1=O
| false
|
CCCC1CCCC1C
|
O=C1CCCN1
| 124.143
| 31.427
| 0.13238
| 2
| 0
|
133,062
| 2.78465
| 1.2613
| 0.92152
| 2.6817
| 78.27
| -0.25
| -0.0279
| 0.222
| 1,250.8385
| 0.136765
| -426.052093
| -426.04416
| -426.043216
| -426.085316
| 29.756
|
CCC1=CC=CC(F)=N1
|
CCc1cccc(F)n1
| false
|
CCC1CCCC(C)C1
|
c1ccncc1
| 125.146
| 33.573
| 1.7831
| 1
| 0
|
108,967
| 4.08837
| 1.23277
| 1.10498
| 2.9969
| 76.6
| -0.2167
| 0.0112
| 0.2279
| 1,119.5694
| 0.148868
| -401.890769
| -401.883216
| -401.882272
| -401.92301
| 29.491
|
OCC1=CC2C3C1CN23
|
OCC1=CC2C3C1CN23
| true
|
CCC1CC2C3CC1C23
|
C1=CC2C3C1CN23
| 123.155
| 32.9408
| -0.3987
| 2
| 1
|
98,911
| 3.61198
| 0.71249
| 0.59954
| 2.9169
| 88.98
| -0.2437
| -0.0268
| 0.2169
| 1,764.8908
| 0.121743
| -400.730545
| -400.720453
| -400.719509
| -400.76711
| 34.806
|
CNC(=O)CC#CC#C
|
C#CC#CCC(=O)NC
| false
|
CCCCCC(C)CC
| 121.139
| 35.2927
| -0.2409
| 1
| 1
|
|
11,609
| 4.36777
| 1.19826
| 1.11992
| 5.1806
| 64.44
| -0.2475
| 0.0213
| 0.2687
| 1,095.6807
| 0.142846
| -401.010851
| -401.002913
| -401.001969
| -401.044039
| 29.056
|
[O-]C(=O)C[NH2+]C1CC1
|
O=C([O-])C[NH2+]C1CC1
| false
|
CC(C)CCC1CC1
|
C1CC1
| 115.132
| 24.8214
| -2.5379
| 2
| 1
|
20,163
| 3.26627
| 2.89119
| 2.03231
| 0.1985
| 74.87
| -0.2267
| 0.0216
| 0.2484
| 733.7119
| 0.157589
| -310.652138
| -310.646425
| -310.64548
| -310.681514
| 24.581
|
C1C2CC3C=CC1C23
|
C1=CC2CC3CC1C23
| false
|
C1CC2CC3CC1C23
|
C1=CC2CC3CC1C23
| 106.168
| 32.334
| 1.8284
| 0
| 0
|
68,246
| 2.94183
| 1.81932
| 1.45268
| 2.8727
| 73.73
| -0.2382
| 0.0752
| 0.3135
| 954.9275
| 0.160647
| -422.988464
| -422.981348
| -422.980404
| -423.01957
| 29.253
|
CC12CC(O1)C1OCC21
|
CC12CC(O1)C1OCC12
| false
|
CC12CC(C1)C1CCC12
|
C1C2OC1C1OCC21
| 126.155
| 31.125
| 0.5626
| 2
| 0
|
77,348
| 2.52044
| 1.33966
| 1.2164
| 1.1725
| 66.54
| -0.2487
| -0.044
| 0.2046
| 1,075.8512
| 0.110417
| -457.729548
| -457.721018
| -457.720073
| -457.763355
| 31.119
|
OC1C(OCC1=O)C#C
|
C#CC1OCC(=O)C1O
| false
|
CCC1CCC(C)C1C
|
O=C1CCOC1
| 126.111
| 29.5868
| -1.0516
| 3
| 1
|
4,577
| 5.7987
| 1.55213
| 1.23485
| 1.5735
| 73.14
| -0.216
| -0.0337
| 0.1823
| 952.6011
| 0.120788
| -358.906952
| -358.899695
| -358.898751
| -358.938449
| 27.2
|
CC1=NC=C(N)N=C1
|
Cc1cnc(N)cn1
| false
|
CC1CCC(C)CC1
|
c1cnccn1
| 109.132
| 31.1814
| 0.36722
| 3
| 1
|
61,195
| 3.70302
| 0.84621
| 0.77832
| 6.2868
| 75.18
| -0.253
| 0.0107
| 0.2637
| 1,447.817
| 0.133912
| -417.973753
| -417.963631
| -417.962687
| -418.009058
| 36.181
|
NC(CC#N)C(O)C#C
|
C#CC(O)C(N)CC#N
| false
|
CCCC(C)C(C)CC
| 124.143
| 33.0452
| -0.77852
| 3
| 2
|
|
115,260
| 3.34243
| 0.93147
| 0.75736
| 1.8273
| 88.82
| -0.2225
| -0.0135
| 0.209
| 1,486.0137
| 0.158545
| -385.871784
| -385.862555
| -385.86161
| -385.906021
| 34.376
|
OCC1CCC(=C1)C#C
|
C#CC1=CC(CO)CC1
| false
|
CCC1CCC(CC)C1
|
C1=CCCC1
| 122.167
| 36.7258
| 0.9483
| 1
| 1
|
8,219
| 5.24399
| 1.10313
| 0.98564
| 3.4138
| 67.9
| -0.2417
| -0.0174
| 0.2243
| 1,197.634
| 0.151845
| -384.9396
| -384.930761
| -384.929816
| -384.974755
| 30.187
|
CC(=O)CC1COC1
|
CC(=O)CC1COC1
| true
|
CC(C)CC1CCC1
|
C1COC1
| 114.144
| 29.607
| 0.6119
| 2
| 0
|
101,998
| 3.03556
| 0.72875
| 0.60578
| 3.8882
| 76.51
| -0.2627
| -0.0807
| 0.182
| 1,745.5612
| 0.107492
| -457.719963
| -457.709627
| -457.708682
| -457.757728
| 32.977
|
COC(C=O)C#CC=O
|
COC(C#CC=O)C=O
| false
|
CCCCC(CC)CC
| 126.111
| 30.701
| -0.5974
| 3
| 0
|
|
33,534
| 2.08663
| 1.66654
| 1.12271
| 2.6537
| 73.6
| -0.2533
| 0.034
| 0.2873
| 1,107.4537
| 0.134092
| -421.735932
| -421.727293
| -421.726348
| -421.76981
| 31.561
|
C#CC1(COC1)C1CO1
|
C#CC1(C2CO2)COC1
| false
|
CCC1(C2CC2)CCC1
|
C1OCC1C1CO1
| 124.139
| 31.825
| 0.035
| 2
| 0
|
82,858
| 2.57305
| 2.04106
| 1.74798
| 1.7655
| 72.34
| -0.2525
| 0.0858
| 0.3384
| 891.7807
| 0.162524
| -423.029175
| -423.022562
| -423.021618
| -423.059821
| 27.86
|
CC1C2CC3OC1OC23
|
CC1C2OC3CC1C3O2
| false
|
CC1C2CC3CC1C3C2
|
C1C2OC3CC1C3O2
| 126.155
| 30.805
| 0.7661
| 2
| 0
|
58,844
| 3.11184
| 1.27712
| 1.18769
| 1.55
| 75.4
| -0.2407
| 0.0062
| 0.2469
| 1,132.8867
| 0.158131
| -423.014955
| -423.006296
| -423.005352
| -423.048198
| 33.238
|
CC(O)C12CC=CC1O2
|
CC(O)C12CC=CC1O2
| true
|
CC(C)C12CCCC1C2
|
C1=CC2OC2C1
| 126.155
| 33.0418
| 0.4647
| 2
| 1
|
65,317
| 3.74236
| 1.04317
| 0.95074
| 1.5623
| 87.33
| -0.2253
| 0.0499
| 0.2753
| 1,304.3107
| 0.168692
| -365.932461
| -365.923134
| -365.92219
| -365.966254
| 35.866
|
CC1(CC1C#C)N1CC1
|
C#CC1CC1(C)N1CC1
| false
|
CCC1CC1(C)C1CC1
|
C1CC1N1CC1
| 121.183
| 36.918
| 0.7138
| 1
| 0
|
105,523
| 1.79757
| 1.69646
| 1.14791
| 0.4244
| 81.08
| -0.236
| 0.0651
| 0.3011
| 1,215.1592
| 0.203575
| -425.406215
| -425.395874
| -425.394929
| -425.440939
| 38.878
|
COC1(CCC1)C(C)O
|
COC1(C(C)O)CCC1
| false
|
CCC1(C(C)C)CCC1
|
C1CCC1
| 130.187
| 35.2718
| 0.9363
| 2
| 1
|
38,818
| 3.14607
| 1.81172
| 1.4773
| 0.8794
| 75.52
| -0.2038
| 0.0219
| 0.2258
| 925.1991
| 0.150426
| -401.931975
| -401.925274
| -401.92433
| -401.963089
| 27.164
|
C1C=CC2C3OC3CN12
|
C1=CC2C3OC3CN2C1
| false
|
C1CC2CC3CC3C2C1
|
C1=CC2C3OC3CN2C1
| 123.155
| 33.162
| 0.0078
| 2
| 0
|
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