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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
127,595
| 2.05151
| 1.93769
| 1.00398
| 1.9651
| 83.74
| -0.1951
| -0.0094
| 0.1857
| 1,134.0332
| 0.124365
| -396.917619
| -396.908517
| -396.907573
| -396.952528
| 32.821
|
CN1N=CC(N)=C1C#C
|
C#Cc1c(N)cnn1C
| false
|
CCC1C(C)CCC1C
|
c1cn[nH]c1
| 121.143
| 35.5554
| -0.0164
| 3
| 1
|
63,410
| 3.13037
| 1.17392
| 1.03768
| 3.2469
| 72.36
| -0.2565
| -0.0323
| 0.2241
| 1,190.0559
| 0.134335
| -455.164735
| -455.155439
| -455.154495
| -455.19896
| 33.261
|
CC1(O)CN(C=O)C1=N
|
CC1(O)CN(C=O)C1=N
| true
|
CCC1CC(C)(C)C1C
|
N=C1CCN1
| 128.131
| 31.1205
| -0.81333
| 3
| 2
|
61,861
| 2.00337
| 1.16744
| 0.83229
| 5.2948
| 73.66
| -0.259
| -0.0253
| 0.2337
| 1,429.9879
| 0.154808
| -460.215985
| -460.205409
| -460.204465
| -460.252975
| 36.157
|
CC(CC(C)=O)OC=O
|
CC(=O)CC(C)OC=O
| false
|
CCCC(C)CC(C)C
| 130.143
| 31.909
| 0.527
| 3
| 0
|
|
3,626
| 5.74208
| 3.81153
| 3.58683
| 0.2026
| 50.7
| -0.2482
| 0.0568
| 0.3049
| 456.6318
| 0.092211
| -323.268818
| -323.264641
| -323.263697
| -323.296466
| 17.318
|
O1C2C3C4C1C2N34
|
O1C2C3C1C1C2N31
| false
|
C1C2C3C1C1C2C31
|
O1C2C3C1C1C2N31
| 95.101
| 21.864
| -0.7976
| 2
| 0
|
128,040
| 6.55377
| 0.75153
| 0.69008
| 2.7878
| 72.56
| -0.2504
| -0.0248
| 0.2256
| 1,569.022
| 0.1117
| -453.916446
| -453.90824
| -453.907295
| -453.950417
| 28.816
|
CN=COC1=CON=C1
|
CN=COc1cnoc1
| false
|
CCCCC1CCCC1
|
c1cnoc1
| 126.115
| 31.547
| 0.7115
| 4
| 0
|
26,408
| 4.22573
| 0.90904
| 0.84449
| 2.7292
| 82.49
| -0.1761
| 0.0407
| 0.2168
| 1,440.2842
| 0.172027
| -399.369318
| -399.360092
| -399.359148
| -399.403661
| 34.679
|
CC(C)NC1=CNC=N1
|
CC(C)Nc1c[nH]cn1
| false
|
CC(C)CC1CCCC1
|
c1c[nH]cn1
| 125.175
| 37.3464
| 1.23
| 2
| 2
|
17,807
| 4.49521
| 1.71636
| 1.53973
| 3.2407
| 65.67
| -0.2312
| 0.0434
| 0.2746
| 855.821
| 0.132104
| -379.88696
| -379.88007
| -379.879126
| -379.918119
| 26.814
|
NC(=O)N1C2CC1C2
|
NC(=O)N1C2CC1C2
| true
|
CC(C)C1C2CC1C2
|
C1C2CC1N2
| 112.132
| 28.2324
| -0.0883
| 1
| 1
|
82,974
| 2.48556
| 1.88563
| 1.56754
| 1.652
| 80.34
| -0.2384
| 0.0747
| 0.3131
| 977.8674
| 0.18525
| -387.079324
| -387.071897
| -387.070953
| -387.111148
| 30.213
|
CC1C2CCC3OC1C23
|
CC1C2CCC3OC1C32
| false
|
CC1C2CCC3CC1C32
|
C1CC2OC3CC1C23
| 124.183
| 34.039
| 1.4297
| 1
| 0
|
82,458
| 2.42281
| 1.78542
| 1.39655
| 3.5102
| 67.17
| -0.2287
| 0.0542
| 0.2829
| 966.2141
| 0.13502
| -458.898587
| -458.890544
| -458.8896
| -458.930449
| 32.224
|
OC1C2CC3(O)C2C13O
|
OC1C2CC3(O)C2C13O
| true
|
CC1C2CC3(C)C2C13C
|
C1C2CC3C1C23
| 128.127
| 27.5034
| -1.5272
| 3
| 3
|
117,476
| 3.02392
| 0.76944
| 0.67174
| 3.5365
| 71.08
| -0.2513
| -0.033
| 0.2183
| 1,663.9993
| 0.144864
| -476.245257
| -476.235008
| -476.234064
| -476.282327
| 34.484
|
COCC(=O)NCC=O
|
COCC(=O)NCC=O
| true
|
CCCCC(C)CCC
| 131.131
| 30.9497
| -1.0521
| 3
| 1
|
|
123,160
| 7.47912
| 0.45723
| 0.44616
| 2.3514
| 84.8
| -0.255
| 0.0861
| 0.3411
| 2,509.5915
| 0.203281
| -425.397602
| -425.386752
| -425.385808
| -425.435506
| 37.427
|
CCCCOCC1CO1
|
CCCCOCC1CO1
| true
|
CCCCCCC1CC1
|
C1CO1
| 130.187
| 35.467
| 1.2019
| 2
| 0
|
70,058
| 3.04722
| 1.58522
| 1.27821
| 1.2069
| 85.19
| -0.2204
| 0.0146
| 0.2349
| 1,059.4683
| 0.172766
| -365.971031
| -365.963452
| -365.962507
| -366.002557
| 31.137
|
CC12NC1C=C1CCC21
|
CC12NC1C=C1CCC12
| false
|
CC12CC1CC1CCC12
|
C1=C2CCC2C2NC12
| 121.183
| 36.1357
| 1.0669
| 1
| 1
|
91,341
| 2.98835
| 1.39154
| 1.16319
| 1.1158
| 79.41
| -0.2359
| 0.026
| 0.2619
| 1,148.3799
| 0.171688
| -403.172428
| -403.16402
| -403.163076
| -403.205508
| 32.124
|
CC1CC2OC(C)=NC12
|
CC1=NC2C(C)CC2O1
| false
|
CC1CC2CC(C)C2C1
|
C1=NC2CCC2O1
| 125.171
| 35.551
| 1.212
| 2
| 0
|
21,266
| 3.4422
| 1.90705
| 1.23869
| 2.7156
| 64.07
| -0.1859
| 0.039
| 0.2249
| 935.8905
| 0.12011
| -395.980703
| -395.972683
| -395.971739
| -396.013046
| 28.899
|
COC1=CNN=C1N
|
COc1c[nH]nc1N
| false
|
CCC1CCCC1C
|
c1cn[nH]c1
| 113.12
| 29.5521
| 0.0005
| 3
| 2
|
83,449
| 2.90148
| 1.18746
| 1.05994
| 4.172
| 79.92
| -0.2485
| 0.0317
| 0.2802
| 1,211.5004
| 0.159161
| -382.041502
| -382.032705
| -382.031761
| -382.075414
| 32.703
|
CN1C2CCC12CC#N
|
CN1C2CCC21CC#N
| false
|
CCCC12CCC1C2C
|
C1CC2NC12
| 122.171
| 33.746
| 0.74668
| 2
| 0
|
89,392
| 2.6454
| 1.43303
| 1.17579
| 3.5743
| 79.25
| -0.2263
| -0.0159
| 0.2104
| 1,143.5202
| 0.171132
| -403.165514
| -403.156779
| -403.155834
| -403.198568
| 33.669
|
CC1CC2(C)NC2C1=O
|
CC1CC2(C)NC2C1=O
| true
|
CC1CC2(C)CC2C1C
|
O=C1CCC2NC12
| 125.171
| 34.1167
| 0.3258
| 2
| 1
|
12,325
| 3.19608
| 2.34296
| 1.42597
| 1.9965
| 60.5
| -0.2433
| -0.045
| 0.1984
| 828.0618
| 0.109447
| -415.906226
| -415.899388
| -415.898444
| -415.937116
| 25.959
|
NC1=NCCOC1=O
|
NC1=NCCOC1=O
| true
|
CC1CCCCC1C
|
O=C1C=NCCO1
| 114.104
| 27.4484
| -1.0996
| 4
| 1
|
82,264
| 3.21969
| 1.40491
| 1.08228
| 3.2101
| 72.79
| -0.2544
| -0.0649
| 0.1895
| 1,065.4361
| 0.114172
| -416.799128
| -416.791531
| -416.790586
| -416.8313
| 28.752
|
NC1C2OC2C=C1C#N
|
N#CC1=CC2OC2C1N
| false
|
CCC1CC2CC2C1C
|
C1=CC2OC2C1
| 122.127
| 30.3324
| -0.45532
| 3
| 1
|
85,229
| 2.63943
| 1.46314
| 1.08333
| 3.0214
| 82.7
| -0.2331
| -0.0062
| 0.2269
| 1,188.7338
| 0.182327
| -387.127813
| -387.118855
| -387.117911
| -387.161071
| 34.602
|
CC1CC(=O)C2(C)CC12
|
CC1CC(=O)C2(C)CC12
| true
|
CC1CC(C)C2(C)CC12
|
O=C1CCC2CC12
| 124.183
| 35.002
| 1.6215
| 1
| 0
|
87,202
| 3.77819
| 0.84053
| 0.8033
| 1.1985
| 85.9
| -0.2491
| 0.0797
| 0.3288
| 1,542.0002
| 0.204364
| -388.261281
| -388.251284
| -388.25034
| -388.296356
| 38.031
|
CC1(CC2CC2)CC1O
|
CC1(CC2CC2)CC1O
| true
|
CC1CC1(C)CC1CC1
|
C1CC1CC1CC1
| 126.199
| 36.0718
| 1.5574
| 1
| 1
|
103,066
| 2.03805
| 1.38262
| 1.13049
| 2.2826
| 74.86
| -0.231
| 0.0457
| 0.2767
| 1,215.0242
| 0.179121
| -461.34032
| -461.329576
| -461.328632
| -461.375388
| 39.945
|
CC1(C)C(O)C1(O)CO
|
CC1(C)C(O)C1(O)CO
| true
|
CCC1(C)C(C)C1(C)C
|
C1CC1
| 132.159
| 31.8234
| -0.8895
| 3
| 3
|
44,282
| 3.55446
| 1.90235
| 1.50313
| 5.2389
| 67.44
| -0.2369
| 0.0335
| 0.2704
| 850.7779
| 0.114956
| -416.763729
| -416.757513
| -416.756569
| -416.794486
| 25.552
|
O=C1NC2C3C2C2C3N12
|
O=C1NC2C3C2C2C3N12
| true
|
CC1CC2C3C2C2C1C32
|
O=C1NC2C3C2C2C3N12
| 122.127
| 28.7147
| -0.6094
| 1
| 1
|
84,395
| 2.23501
| 1.59896
| 1.15564
| 2.8321
| 76.16
| -0.246
| -0.018
| 0.228
| 1,111.6909
| 0.158301
| -423.041916
| -423.03293
| -423.031986
| -423.075669
| 33.537
|
CC1C=CC(O)C1C=O
|
CC1C=CC(O)C1C=O
| true
|
CCC1C(C)CCC1C
|
C1=CCCC1
| 126.155
| 33.8648
| 0.3683
| 2
| 1
|
20,389
| 4.90468
| 2.06435
| 1.48824
| 4.1989
| 63.64
| -0.2036
| 0.0109
| 0.2145
| 793.9513
| 0.11082
| -378.706255
| -378.700313
| -378.699368
| -378.736277
| 22.941
|
C1CC2=C(N1)ON=C2
|
c1noc2c1CCN2
| false
|
C1CC2CCCC2C1
|
c1noc2c1CCN2
| 110.116
| 28.6967
| 0.6426
| 3
| 1
|
34,440
| 3.06417
| 1.74901
| 1.27863
| 4.7001
| 69.06
| -0.2446
| 0.0128
| 0.2575
| 942.9609
| 0.114583
| -416.742267
| -416.735604
| -416.73466
| -416.77329
| 26.436
|
N#CC12CNC3C1OC23
|
N#CC12CNC3C1OC32
| false
|
CCC12CCC3C1CC32
|
C1NC2C3OC2C13
| 122.127
| 28.4977
| -0.75082
| 3
| 1
|
66,136
| 2.56083
| 1.45046
| 1.42049
| 1.8149
| 71.57
| -0.2402
| -0.0293
| 0.2109
| 1,031.497
| 0.146754
| -439.071373
| -439.062946
| -439.062002
| -439.10467
| 31.484
|
CC1(OCC2NC12)C=O
|
CC1(C=O)OCC2NC21
| false
|
CCC1(C)CCC2CC21
|
C1OCC2NC12
| 127.143
| 31.1327
| -0.6854
| 3
| 1
|
35,866
| 2.34737
| 1.68263
| 1.12497
| 3.0014
| 75.56
| -0.2547
| 0.027
| 0.2817
| 1,091.8256
| 0.14866
| -401.953722
| -401.945491
| -401.944547
| -401.987643
| 30.683
|
N#CC1CCOC11CC1
|
N#CC1CCOC12CC2
| false
|
CCC1CCCC12CC2
|
C1COC2(C1)CC2
| 123.155
| 31.637
| 1.07908
| 2
| 0
|
62,836
| 2.52478
| 1.74971
| 1.47252
| 1.8173
| 87.33
| -0.2036
| 0.0532
| 0.2569
| 1,034.7758
| 0.194198
| -367.053399
| -367.045214
| -367.04427
| -367.085186
| 34.29
|
CC1(C)N2CC11CCC21
|
CC1(C)N2CC13CCC23
| false
|
CC1(C)C2CC13CCC23
|
C1CC23CN(C2)C13
| 123.199
| 36.24
| 1.243
| 1
| 0
|
126,357
| 5.59559
| 0.90659
| 0.82893
| 1.8871
| 76.72
| -0.2673
| -0.0437
| 0.2235
| 1,374.4839
| 0.111646
| -416.785464
| -416.777036
| -416.776092
| -416.819632
| 30.037
|
CCC1=NC(=NO1)C#C
|
C#Cc1noc(CC)n1
| false
|
CCC1CCC(CC)C1
|
c1ncon1
| 122.127
| 31.611
| 0.6133
| 3
| 0
|
18,776
| 4.19961
| 2.42093
| 2.1187
| 0.3206
| 62.39
| -0.2429
| 0.0606
| 0.3035
| 694.6136
| 0.119801
| -362.567109
| -362.56128
| -362.560336
| -362.596749
| 23.536
|
CC12C3C4OC1C4N23
|
CC12C3OC4C3N1C42
| false
|
CC12C3CC4C3C1C42
|
O1C2C3C1C1C2N31
| 109.128
| 26.481
| -0.4075
| 2
| 0
|
78,792
| 2.17792
| 1.89221
| 1.64427
| 2.9937
| 67.58
| -0.2499
| -0.0012
| 0.2487
| 924.0329
| 0.123285
| -437.844582
| -437.836784
| -437.83584
| -437.876585
| 30.024
|
CC1C2C3N2C(=O)C13O
|
CC1C2C3N2C(=O)C13O
| true
|
CC1C2C3C(C)C1(C)C23
|
O=C1C2CC3C2N13
| 125.127
| 28.5358
| -1.0398
| 2
| 1
|
23,843
| 5.97828
| 1.62718
| 1.27905
| 0.537
| 51.95
| -0.2609
| -0.1006
| 0.1603
| 815.3785
| 0.061672
| -454.765739
| -454.759957
| -454.759013
| -454.795892
| 21.287
|
FC1=NNC(=O)C=N1
|
O=c1cnc(F)n[nH]1
| false
|
CC1CCC(C)CC1
|
O=c1cncn[nH]1
| 115.067
| 22.6107
| -0.696
| 3
| 1
|
95,129
| 2.53087
| 1.54147
| 1.13767
| 2.4004
| 72.49
| -0.2511
| -0.037
| 0.2141
| 1,092.0428
| 0.148635
| -439.085433
| -439.077296
| -439.076352
| -439.118139
| 31.047
|
OC1CCC2NC12C=O
|
O=CC12NC1CCC2O
| false
|
CCC12CC1CCC2C
|
C1CC2NC2C1
| 127.143
| 30.9595
| -0.9494
| 3
| 2
|
39,508
| 2.13737
| 1.80778
| 1.27348
| 1.2751
| 81.49
| -0.2333
| 0.0674
| 0.3007
| 1,094.5043
| 0.197751
| -404.318008
| -404.309949
| -404.309005
| -404.350215
| 32.472
|
C1CCC2NC2COC1
|
C1CCC2NC2COC1
| true
|
C1CCCC2CC2CC1
|
C1CCC2NC2COC1
| 127.187
| 35.3817
| 0.5273
| 2
| 1
|
13,470
| 3.31528
| 1.90161
| 1.2365
| 3.4306
| 69.11
| -0.2491
| -0.0143
| 0.2348
| 951.6048
| 0.130379
| -379.958123
| -379.95004
| -379.949096
| -379.991095
| 28.607
|
CC(=O)N1CCC1=N
|
CC(=O)N1CCC1=N
| true
|
CC(C)C1CCC1C
|
N=C1CCN1
| 112.132
| 29.7307
| 0.21587
| 2
| 1
|
77,068
| 2.90487
| 1.17774
| 1.04356
| 4.046
| 79.82
| -0.247
| 0.0185
| 0.2655
| 1,235.6978
| 0.170665
| -399.322204
| -399.312491
| -399.311546
| -399.356485
| 36.542
|
CC1(C)NC(C#N)C1N
|
CC1(C)NC(C#N)C1N
| true
|
CCC1CC(C)(C)C1C
|
C1CNC1
| 125.175
| 34.5911
| -0.41232
| 3
| 2
|
21,701
| 3.53044
| 2.49126
| 1.46083
| 3.9104
| 54.27
| -0.2653
| -0.1059
| 0.1594
| 744.383
| 0.059052
| -446.699043
| -446.6923
| -446.691356
| -446.730294
| 24.021
|
NC1=NON=NC1=O
|
Nc1nonnc1=O
| false
|
CC1CCCCC1C
|
O=c1cnonn1
| 114.064
| 22.7754
| -1.593
| 6
| 1
|
12,042
| 3.97845
| 1.73762
| 1.53725
| 3.3107
| 65.23
| -0.252
| 0.0159
| 0.2679
| 848.1231
| 0.119967
| -358.795299
| -358.788053
| -358.787109
| -358.826552
| 27.356
|
NC1(CN2CC12)C#N
|
N#CC1(N)CN2CC21
| false
|
CCC1(C)CC2CC21
|
C1CN2CC12
| 109.132
| 27.8924
| -1.09472
| 3
| 1
|
10,512
| 2.75684
| 1.91435
| 1.3809
| 3.4742
| 64.66
| -0.2493
| -0.0379
| 0.2113
| 930.416
| 0.141407
| -400.977205
| -400.969042
| -400.968098
| -401.009977
| 29.807
|
OCC1(CC=O)CN1
|
O=CCC1(CO)CN1
| false
|
CCCC1(CC)CC1
|
C1CN1
| 115.132
| 28.5005
| -1.0903
| 3
| 2
|
108,334
| 2.72161
| 1.55757
| 1.27833
| 0.6143
| 77.65
| -0.2305
| 0.0493
| 0.2798
| 1,076.9531
| 0.17117
| -403.071807
| -403.063795
| -403.062851
| -403.104158
| 31.652
|
CCC12COC1C1CN21
|
CCC12COC1C1CN12
| false
|
CCC12CCC1C1CC12
|
C1OC2C1N1CC21
| 125.171
| 33.256
| 0.2318
| 2
| 0
|
72,055
| 2.49789
| 1.65672
| 1.29444
| 4.0943
| 75.41
| -0.2275
| 0.0138
| 0.2413
| 1,005.1937
| 0.126649
| -396.86654
| -396.859102
| -396.858158
| -396.898318
| 29.248
|
NC12CC3NC1C23C#N
|
N#CC12C3CC1(N)C2N3
| false
|
CCC12C3CC1C2(C)C3
|
C1C2NC3C1C23
| 121.143
| 30.2931
| -1.04842
| 3
| 2
|
74,006
| 2.52655
| 1.58798
| 1.18592
| 1.502
| 86.73
| -0.2176
| 0.0145
| 0.2321
| 1,142.7191
| 0.181898
| -387.077417
| -387.068575
| -387.06763
| -387.110436
| 34.219
|
CC1=C2CCC2(C)OC1
|
CC1=C2CCC2(C)OC1
| true
|
CC1CCC2(C)CCC12
|
C1=C2CCC2OC1
| 124.183
| 36.291
| 1.8856
| 1
| 0
|
109,188
| 3.47052
| 0.90913
| 0.77911
| 4.3623
| 86.3
| -0.2472
| 0.0116
| 0.2589
| 1,498.2991
| 0.171788
| -366.054425
| -366.04533
| -366.044386
| -366.088869
| 33.509
|
CCC1=CCC(C1)C#N
|
CCC1=CCC(C#N)C1
| false
|
CCC1CCC(CC)C1
|
C1=CCCC1
| 121.183
| 36.711
| 2.25638
| 1
| 0
|
99,561
| 2.20377
| 1.30418
| 0.86891
| 5.5969
| 73.61
| -0.3053
| -0.0047
| 0.3007
| 1,307.8566
| 0.133753
| -418.020818
| -418.010743
| -418.009799
| -418.056368
| 34.508
|
COC(C#N)C(C)C#N
|
COC(C#N)C(C)C#N
| true
|
CCC(C)C(CC)CC
| 124.143
| 31.187
| 0.68466
| 3
| 0
|
|
17,374
| 3.66915
| 1.49858
| 1.22986
| 0.2251
| 81.34
| -0.2485
| 0.0847
| 0.3332
| 1,084.8728
| 0.200431
| -313.048782
| -313.04031
| -313.039366
| -313.081403
| 32.926
|
CC(C)C1CC2CC12
|
CC(C)C1CC2CC21
| false
|
CC(C)C1CC2CC21
|
C1CC2CC12
| 110.2
| 34.542
| 2.2984
| 0
| 0
|
46,207
| 3.00351
| 1.58602
| 1.24538
| 1.9055
| 77.52
| -0.2402
| -0.0312
| 0.2091
| 1,039.1092
| 0.147846
| -401.90906
| -401.901322
| -401.900377
| -401.941536
| 29.799
|
O=C1CCC11C2CCN12
|
O=C1CCC12C1CCN12
| false
|
CC1CCC12C1CCC12
|
O=C1CCC12C1CCN12
| 123.155
| 32.083
| 0.176
| 2
| 0
|
99,676
| 2.57343
| 1.20427
| 0.87405
| 4.7509
| 72.85
| -0.2644
| 0.0104
| 0.2748
| 1,323.5912
| 0.146289
| -439.058868
| -439.049403
| -439.048458
| -439.094276
| 32.556
|
COC(C#N)C1CCO1
|
COC(C#N)C1CCO1
| true
|
CCC(CC)C1CCC1
|
C1COC1
| 127.143
| 30.767
| 0.31388
| 3
| 0
|
91,477
| 2.58518
| 1.64449
| 1.23847
| 5.1536
| 76.25
| -0.2779
| 0.0313
| 0.3092
| 1,035.7152
| 0.149543
| -401.954688
| -401.946921
| -401.945976
| -401.986731
| 30.567
|
OC1CC2CC1(C2)C#N
|
N#CC12CC(CC1O)C2
| false
|
CCC12CC(CC1C)C2
|
C1CC2CC1C2
| 123.155
| 31.3938
| 0.67098
| 2
| 1
|
43,499
| 1.91569
| 1.86878
| 0.99563
| 2.0801
| 69.75
| -0.2583
| -0.0385
| 0.2197
| 1,119.7309
| 0.113594
| -454.018536
| -454.01076
| -454.009816
| -454.051607
| 28.827
|
N=C1CC(=O)CC(=O)N1
|
N=C1CC(=O)CC(=O)N1
| true
|
CC1CC(C)CC(C)C1
|
N=C1CC(=O)CC(=O)N1
| 126.115
| 30.1104
| -0.55723
| 3
| 2
|
102,394
| 1.83085
| 1.5333
| 1.11462
| 4.0693
| 68.28
| -0.2733
| 0.0127
| 0.286
| 1,171.9294
| 0.144937
| -476.200936
| -476.190683
| -476.189739
| -476.235982
| 36.434
|
COC(CO)(CO)C#N
|
COC(C#N)(CO)CO
| false
|
CCC(CC)(CC)CC
| 131.131
| 29.5246
| -1.12022
| 4
| 2
|
|
85,440
| 2.55035
| 1.43583
| 1.08942
| 3.84
| 79.23
| -0.2358
| 0.038
| 0.2737
| 1,168.7202
| 0.171947
| -403.190389
| -403.181887
| -403.180943
| -403.223455
| 33.232
|
CC1NC(=O)CC11CC1
|
CC1NC(=O)CC12CC2
| false
|
CC1CC(C)C2(CC2)C1
|
O=C1CC2(CC2)CN1
| 125.171
| 33.8887
| 0.675
| 1
| 1
|
47,832
| 2.60696
| 1.79585
| 1.18447
| 4.6816
| 61.95
| -0.2734
| -0.0255
| 0.2479
| 991.627
| 0.113427
| -494.89473
| -494.887414
| -494.886469
| -494.927286
| 26.924
|
O=C1OCOCC2OC12
|
O=C1OCOCC2OC12
| true
|
CC1CCCCC2CC12
|
O=C1OCOCC2OC12
| 130.099
| 25.572
| -0.7153
| 4
| 0
|
85,159
| 2.08167
| 1.76067
| 1.05714
| 1.9501
| 69.27
| -0.2477
| 0.0141
| 0.2618
| 1,116.1131
| 0.13598
| -455.209428
| -455.200471
| -455.199527
| -455.243437
| 32.998
|
CC1NC(=O)C1C(N)=O
|
CC1NC(=O)C1C(N)=O
| true
|
CC(C)C1C(C)CC1C
|
O=C1CCN1
| 128.131
| 30.2891
| -1.3938
| 2
| 2
|
1,941
| 8.25538
| 1.68472
| 1.59494
| 3.8907
| 53.22
| -0.2784
| 0.0006
| 0.279
| 741.7742
| 0.077382
| -343.240623
| -343.23439
| -343.233446
| -343.270891
| 22.38
|
O=C1CC(O1)C#C
|
C#CC1CC(=O)O1
| false
|
CCC1CC(C)C1
|
O=C1CCO1
| 96.085
| 23.33
| -0.0649
| 2
| 0
|
22,001
| 3.51089
| 1.23681
| 0.91461
| 1.237
| 90.77
| -0.1925
| -0.0664
| 0.1261
| 1,212.7176
| 0.126654
| -400.735151
| -400.727601
| -400.726657
| -400.767432
| 29.239
|
ON=C1C=CC=CC=C1
|
ON=c1cccccc1
| false
|
CCC1CCCCCC1
|
N=c1cccccc1
| 121.139
| 33.7915
| 0.9765
| 2
| 1
|
9,885
| 4.49677
| 1.11515
| 1.05081
| 3.6597
| 73.18
| -0.2478
| 0.0331
| 0.2809
| 1,180.8223
| 0.164897
| -365.082004
| -365.073098
| -365.072154
| -365.116439
| 32.191
|
CC1(CNC=O)CC1
|
CC1(CNC=O)CC1
| true
|
CCCCC1(C)CC1
|
C1CC1
| 113.16
| 31.4077
| 0.5325
| 1
| 1
|
63,348
| 2.60235
| 1.45149
| 1.15718
| 1.3141
| 65.81
| -0.2613
| -0.0273
| 0.234
| 1,072.857
| 0.123867
| -475.110014
| -475.101602
| -475.100658
| -475.143245
| 31.564
|
CC1(O)CC(=O)NC1=O
|
CC1(O)CC(=O)NC1=O
| true
|
CC1CC(C)C(C)(C)C1
|
O=C1CCC(=O)N1
| 129.115
| 28.3905
| -1.2161
| 3
| 2
|
83,812
| 2.19511
| 1.77462
| 1.3988
| 2.1349
| 76.74
| -0.2214
| 0.0084
| 0.2299
| 1,031.1337
| 0.159274
| -423.007778
| -422.999476
| -422.998532
| -423.040145
| 32.582
|
CC12C=CCOC1C2O
|
CC12C=CCOC1C2O
| true
|
CC1C2CCCCC12C
|
C1=CC2CC2OC1
| 126.155
| 32.9938
| 0.3222
| 2
| 1
|
30,104
| 3.7022
| 1.06159
| 1.05566
| 4.9498
| 79.07
| -0.2111
| 0.0289
| 0.24
| 1,222.4599
| 0.150156
| -398.143102
| -398.134993
| -398.134049
| -398.176422
| 30.439
|
CC1NC1C1=CN=CN1
|
CC1NC1c1cnc[nH]1
| false
|
CC1CC1C1CCCC1
|
c1ncc(C2CN2)[nH]1
| 123.159
| 33.9264
| 0.4425
| 2
| 2
|
61,763
| 2.53197
| 1.06845
| 0.96388
| 4.179
| 79.74
| -0.2432
| 0.0383
| 0.2815
| 1,360.2064
| 0.19115
| -441.52441
| -441.513421
| -441.512477
| -441.560576
| 40.428
|
CC(NC=O)C(C)(C)O
|
CC(NC=O)C(C)(C)O
| true
|
CCCC(C)C(C)(C)C
| 131.175
| 34.9595
| -0.1082
| 2
| 2
|
|
51,828
| 2.86189
| 1.22189
| 0.98572
| 4.5823
| 67.45
| -0.2752
| -0.0103
| 0.2648
| 1,189.6853
| 0.124712
| -475.059768
| -475.051528
| -475.050583
| -475.093618
| 29.174
|
N=C1OCCC1OC=O
|
N=C1OCCC1OC=O
| true
|
CCCC1CCCC1C
|
N=C1CCCO1
| 129.115
| 29.2327
| -0.07443
| 4
| 1
|
75,639
| 2.01086
| 1.87545
| 1.19095
| 2.877
| 78.79
| -0.2202
| 0.0173
| 0.2375
| 1,104.0125
| 0.157382
| -419.173664
| -419.164129
| -419.163185
| -419.20754
| 35.321
|
CN1C(=N)C2(O)CC12C
|
CN1C(=N)C2(O)CC12C
| true
|
CC1C(C)C2(C)CC12C
|
N=C1NC2CC12
| 126.159
| 33.4615
| -0.19743
| 2
| 2
|
9,579
| 4.23819
| 1.29218
| 1.2067
| 2.5331
| 73.8
| -0.2498
| -0.0271
| 0.2227
| 1,029.7853
| 0.127579
| -346.575641
| -346.567143
| -346.566199
| -346.608421
| 31.091
|
CC1(CC1C#C)C=O
|
C#CC1CC1(C)C=O
| false
|
CCC1CC1(C)CC
|
C1CC1
| 108.14
| 31.111
| 0.8447
| 1
| 0
|
116,817
| 6.49809
| 0.42774
| 0.41809
| 3.8019
| 83.37
| -0.2463
| -0.0193
| 0.227
| 2,546.7886
| 0.167319
| -440.286437
| -440.275434
| -440.27449
| -440.325252
| 36.062
|
COC=NCCCC=O
|
COC=NCCCC=O
| true
|
CCCCCCCCC
| 129.159
| 35.666
| 0.6402
| 3
| 0
|
|
58,392
| 2.08366
| 1.19153
| 0.79728
| 4.4571
| 74.43
| -0.2983
| -0.0195
| 0.2788
| 1,412.6738
| 0.144499
| -439.122239
| -439.11205
| -439.111106
| -439.158366
| 35.135
|
CC(C)C(OC=O)C#N
|
CC(C)C(C#N)OC=O
| false
|
CCCC(CC)C(C)C
| 127.143
| 31.388
| 0.70758
| 3
| 0
|
|
93,282
| 2.18337
| 1.80556
| 1.11066
| 4.2773
| 79.19
| -0.2294
| -0.0193
| 0.2101
| 1,128.6574
| 0.171677
| -403.159483
| -403.151001
| -403.150057
| -403.192505
| 32.888
|
CC1CCC(=O)C11CN1
|
CC1CCC(=O)C12CN2
| false
|
CC1CCC(C)C12CC2
|
O=C1CCCC12CN2
| 125.171
| 34.1387
| 0.3274
| 2
| 1
|
11,905
| 4.26847
| 1.53729
| 1.37336
| 1.7612
| 74.39
| -0.2336
| 0.0123
| 0.246
| 955.6683
| 0.154646
| -347.799774
| -347.792346
| -347.791402
| -347.83156
| 29.187
|
OC1CC2(CC2)C=C1
|
OC1C=CC2(CC2)C1
| false
|
CC1CCC2(CC2)C1
|
C1=CC2(CC1)CC2
| 110.156
| 31.4308
| 1.0874
| 1
| 1
|
77,312
| 2.83418
| 1.15494
| 0.88447
| 2.9588
| 85.88
| -0.2375
| -0.0182
| 0.2193
| 1,350.4886
| 0.181238
| -387.126443
| -387.116873
| -387.115929
| -387.161379
| 35.21
|
CC1C(CC=C1C)C=O
|
CC1=CCC(C=O)C1C
| false
|
CCC1CCC(C)C1C
|
C1=CCCC1
| 124.183
| 37.092
| 1.7876
| 1
| 0
|
130,101
| 5.63821
| 1.40843
| 1.12797
| 1.4546
| 62.77
| -0.2212
| -0.0247
| 0.1965
| 968.0146
| 0.081169
| -464.982659
| -464.976374
| -464.97543
| -465.013247
| 24.123
|
NC1=NN2N=COC2=N1
|
Nc1nc2ocnn2n1
| false
|
CC1CC2CCCC2C1
|
c1nc2ocnn2n1
| 125.091
| 27.4604
| -0.7005
| 6
| 1
|
45,049
| 2.53187
| 1.81333
| 1.26079
| 3.8151
| 76.29
| -0.2397
| -0.0132
| 0.2265
| 1,018.7264
| 0.14892
| -401.944951
| -401.937437
| -401.936493
| -401.976998
| 29.805
|
O=C1CC2NC2C11CC1
|
O=C1CC2NC2C12CC2
| false
|
CC1CC2CC2C12CC2
|
O=C1CC2NC2C12CC2
| 123.155
| 32.0027
| 0.0798
| 2
| 1
|
67,573
| 2.89507
| 2.05021
| 1.51094
| 0.8722
| 74.26
| -0.2256
| 0.0629
| 0.2885
| 900.2757
| 0.149224
| -401.855822
| -401.849198
| -401.848254
| -401.886227
| 28.572
|
OC12C3CC3N3C1CC23
|
OC12C3CC3N3C1CC32
| false
|
CC12C3CC3C3C1CC32
|
C1C2C3C4CC3N4C12
| 123.155
| 30.8768
| -0.4239
| 2
| 1
|
80,680
| 3.12921
| 1.14289
| 1.04398
| 1.2923
| 82.49
| -0.2436
| 0.0737
| 0.3173
| 1,255.4982
| 0.183383
| -387.038775
| -387.030349
| -387.029405
| -387.071926
| 33.225
|
OC1C2CC(C3CC3)C12
|
OC1C2CC(C3CC3)C12
| true
|
CC1C2CC(C3CC3)C12
|
C1CC1C1CC2CC21
| 124.183
| 33.8178
| 1.0232
| 1
| 1
|
131,942
| 4.59563
| 1.10513
| 0.89595
| 7.8182
| 69.42
| -0.2608
| -0.0673
| 0.1934
| 1,216.0729
| 0.10172
| -469.959213
| -469.95141
| -469.950466
| -469.992645
| 27.189
|
CN1C=NC(=C1)N(=O)=O
|
Cn1cnc([N+](=O)[O-])c1
| false
|
CC1CCC(C(C)C)C1
|
c1c[nH]cn1
| 127.103
| 29.8624
| 0.3283
| 4
| 0
|
124,987
| 3.10061
| 0.96778
| 0.78246
| 2.9914
| 74.69
| -0.2443
| -0.0059
| 0.2385
| 1,436.4947
| 0.14679
| -439.084667
| -439.075336
| -439.074392
| -439.120091
| 32.679
|
CC1=C(CCO)C=NO1
|
Cc1oncc1CCO
| false
|
CCCC1CCCC1C
|
c1cnoc1
| 127.143
| 32.0298
| 0.51782
| 3
| 1
|
6,174
| 3.29537
| 1.28868
| 1.18618
| 1.7313
| 78.69
| -0.2536
| 0.0842
| 0.3377
| 1,181.4947
| 0.197018
| -350.208721
| -350.198686
| -350.197742
| -350.24313
| 36.891
|
CC(C)C1OC1(C)C
|
CC(C)C1OC1(C)C
| true
|
CC(C)C1CC1(C)C
|
C1CO1
| 114.188
| 33.79
| 1.8198
| 1
| 0
|
8,373
| 4.86783
| 1.29231
| 1.18027
| 2.6756
| 69.43
| -0.2407
| -0.0245
| 0.2162
| 1,044.018
| 0.140678
| -363.846816
| -363.83895
| -363.838006
| -363.879323
| 29.556
|
CC1NC11CC(=O)C1
|
CC1NC12CC(=O)C2
| false
|
CC1CC2(C1)CC2C
|
O=C1CC2(CN2)C1
| 111.144
| 29.5697
| 0.0798
| 2
| 1
|
54,380
| 3.77978
| 1.06681
| 0.9716
| 2.902
| 84.41
| -0.2351
| -0.0133
| 0.2217
| 1,309.7812
| 0.180887
| -387.073179
| -387.063826
| -387.062882
| -387.108245
| 34.956
|
CC(=O)C12CC(C)(C1)C2
|
CC(=O)C12CC(C)(C1)C2
| true
|
CC(C)C12CC(C)(C1)C2
|
C1C2CC1C2
| 124.183
| 35.072
| 1.7656
| 1
| 0
|
125,516
| 4.3918
| 0.90834
| 0.79423
| 1.4384
| 72.29
| -0.2566
| -0.0442
| 0.2124
| 1,403.1994
| 0.123864
| -434.103876
| -434.095115
| -434.094171
| -434.139395
| 29.778
|
CC1=NN(CC=O)C=N1
|
Cc1ncn(CC=O)n1
| false
|
CCCC1CCC(C)C1
|
c1nc[nH]n1
| 125.131
| 30.823
| -0.21458
| 4
| 0
|
60,380
| 3.18028
| 0.82363
| 0.73203
| 0.9052
| 90.51
| -0.2469
| 0.0818
| 0.3287
| 1,706.3015
| 0.226087
| -389.485063
| -389.473979
| -389.473035
| -389.521933
| 40.881
|
CC(C)OCC1(C)CC1
|
CC(C)OCC1(C)CC1
| true
|
CC(C)CCC1(C)CC1
|
C1CC1
| 128.215
| 38.429
| 2.2115
| 1
| 0
|
110,520
| 2.71325
| 1.45044
| 1.19846
| 1.8424
| 70.51
| -0.2446
| 0.0571
| 0.3016
| 1,074.7152
| 0.14788
| -439.004974
| -438.997048
| -438.996104
| -439.037387
| 31.219
|
OCC1N2C3CC1(O)C23
|
OCC1N2C3CC1(O)C32
| false
|
CCC1C2C3CC1(C)C32
|
C1C2CN3C1C23
| 127.143
| 29.8556
| -1.4515
| 3
| 2
|
38,927
| 2.7963
| 1.93025
| 1.41027
| 2.0075
| 76.83
| -0.2087
| 0.0646
| 0.2732
| 963.5216
| 0.174857
| -403.09934
| -403.092496
| -403.091552
| -403.130466
| 28.291
|
C1C2CC3COCC1N23
|
C1OCC2CC3CC1N23
| false
|
C1CC2CC3CC(C1)C23
|
C1OCC2CC3CC1N23
| 125.171
| 33.256
| 0.2318
| 2
| 0
|
58,049
| 2.10314
| 1.30657
| 1.00313
| 4.1912
| 83.42
| -0.2561
| 0.0267
| 0.2829
| 1,305.2281
| 0.18102
| -383.25824
| -383.24821
| -383.247266
| -383.29332
| 36.531
|
CC(C)C(C#N)N1CC1
|
CC(C)C(C#N)N1CC1
| true
|
CCC(C(C)C)C1CC1
|
C1CN1
| 124.187
| 35.812
| 0.85018
| 2
| 0
|
29,841
| 3.98436
| 1.10656
| 0.87265
| 4.2831
| 83.54
| -0.1951
| 0.0117
| 0.2067
| 1,282.7291
| 0.124681
| -396.938338
| -396.9295
| -396.928556
| -396.971664
| 32.664
|
CN1C=C(N=C1N)C#C
|
C#Cc1cn(C)c(N)n1
| false
|
CCC1CC(C)C(C)C1
|
c1c[nH]cn1
| 121.143
| 35.5554
| -0.0164
| 3
| 1
|
56,564
| 3.14706
| 1.06852
| 0.93695
| 4.5974
| 67.41
| -0.2542
| 0.0073
| 0.2615
| 1,244.7028
| 0.122937
| -475.010004
| -475.000668
| -474.999724
| -475.044435
| 33.968
|
[NH3+]C(C#C)C(O)C([O-])=O
|
C#CC([NH3+])C(O)C(=O)[O-]
| false
|
CCC(C)C(C)C(C)C
| 129.115
| 26.5229
| -3.6591
| 3
| 2
|
|
40,942
| 3.19541
| 1.29592
| 1.15152
| 1.8856
| 82.57
| -0.2421
| 0.0233
| 0.2655
| 1,149.9274
| 0.18465
| -387.08704
| -387.078999
| -387.078055
| -387.12018
| 31.304
|
C1OCC11CCC=CC1
|
C1=CCC2(CC1)COC2
| false
|
C1CCC2(CC1)CCC2
|
C1=CCC2(CC1)COC2
| 124.183
| 36.243
| 1.7431
| 1
| 0
|
117,062
| 4.18426
| 0.80435
| 0.72355
| 1.3159
| 73.75
| -0.2487
| -0.0667
| 0.1819
| 1,632.6429
| 0.155772
| -460.21692
| -460.206366
| -460.205422
| -460.254224
| 35.914
|
CCOC(=O)C(=O)CC
|
CCOC(=O)C(=O)CC
| true
|
CCCC(C)C(C)CC
| 130.143
| 31.931
| 0.5286
| 3
| 0
|
|
116,125
| 2.52681
| 1.30418
| 0.90456
| 3.3321
| 68.4
| -0.2337
| 0.005
| 0.2387
| 1,254.8805
| 0.148924
| -476.243894
| -476.235344
| -476.2344
| -476.277674
| 31.631
|
OCC1CNCC(=O)O1
|
O=C1CNCC(CO)O1
| false
|
CCC1CCCC(C)C1
|
O=C1CNCCO1
| 131.131
| 29.8355
| -1.5063
| 4
| 2
|
84,992
| 2.36589
| 1.54875
| 1.24908
| 1.8497
| 76.08
| -0.2584
| 0.022
| 0.2803
| 1,112.4688
| 0.170492
| -440.32078
| -440.311621
| -440.310677
| -440.354174
| 35.289
|
CC1CC(C)(O)C(=N)O1
|
CC1CC(C)(O)C(=N)O1
| true
|
CC1CC(C)C(C)(C)C1
|
N=C1CCCO1
| 129.159
| 33.5145
| 0.52347
| 3
| 2
|
1,619
| 3.66299
| 2.13966
| 1.43516
| 4.0257
| 60.87
| -0.2381
| 0.0205
| 0.2587
| 839.9784
| 0.136902
| -321.958301
| -321.949936
| -321.948992
| -321.990593
| 30.065
|
CC(N)C(N)C#N
|
CC(N)C(N)C#N
| true
|
CCC(C)C(C)C
| 99.137
| 27.2378
| -0.81552
| 3
| 2
|
|
50,533
| 2.5937
| 1.30635
| 1.00775
| 2.538
| 72.14
| -0.2514
| -0.0358
| 0.2157
| 1,194.0116
| 0.147487
| -439.036809
| -439.028228
| -439.027284
| -439.071222
| 30.625
|
O=CC1COC1C1CN1
|
O=CC1COC1C1CN1
| true
|
CCC1CCC1C1CC1
|
C1CC(C2CN2)O1
| 127.143
| 31.0847
| -0.8279
| 3
| 1
|
79,370
| 3.20706
| 1.39101
| 1.10905
| 4.5235
| 77.9
| -0.2504
| 0.0034
| 0.2538
| 1,103.9094
| 0.136768
| -380.789761
| -380.782208
| -380.781264
| -380.821747
| 29.323
|
CC1C2C3NC2(C#N)C13
|
CC1C2C3NC2(C#N)C13
| true
|
CCC12CC3C1C(C)C32
|
C1C2C3NC2C13
| 120.155
| 31.4117
| 0.11628
| 2
| 1
|
127,136
| 4.11184
| 1.11034
| 0.89168
| 6.7082
| 68.3
| -0.227
| 0.0246
| 0.2515
| 1,255.978
| 0.124072
| -471.218994
| -471.210145
| -471.209201
| -471.25315
| 31.212
|
CN(C)C1=NOC(=O)N1
|
CN(C)c1noc(=O)[nH]1
| false
|
CC1CCC(C(C)C)C1
|
O=c1[nH]cno1
| 129.119
| 31.4507
| -0.5711
| 4
| 1
|
95,182
| 2.45112
| 1.69195
| 1.16527
| 3.2906
| 76.2
| -0.2173
| -0.0203
| 0.197
| 1,089.6644
| 0.160955
| -419.198212
| -419.190073
| -419.189129
| -419.230987
| 31.591
|
CC1NCC2NC2C1=O
|
CC1NCC2NC2C1=O
| true
|
CC1CCC2CC2C1C
|
O=C1CNCC2NC12
| 126.159
| 33.1834
| -1.1124
| 3
| 2
|
56,592
| 1.94383
| 1.44851
| 1.03335
| 3.8091
| 75.21
| -0.2555
| 0.0074
| 0.2628
| 1,225.9025
| 0.158508
| -419.185829
| -419.176099
| -419.175154
| -419.220919
| 35.129
|
CC(C(O)C#N)C1CN1
|
CC(C(O)C#N)C1CN1
| true
|
CCC(C)C(C)C1CC1
|
C1CN1
| 126.159
| 32.5745
| -0.52122
| 3
| 2
|
102,954
| 2.5168
| 0.9606
| 0.79445
| 3.0489
| 69.65
| -0.2682
| 0.0104
| 0.2786
| 1,434.5926
| 0.135219
| -455.17721
| -455.167273
| -455.166329
| -455.213662
| 33.907
|
OCC(CNC=O)C#N
|
N#CC(CO)CNC=O
| false
|
CCCCC(CC)CC
| 128.131
| 30.2555
| -1.13552
| 3
| 2
|
|
67,458
| 2.17771
| 1.88121
| 1.82577
| 0.8417
| 73.49
| -0.2404
| 0.0619
| 0.3024
| 929.3883
| 0.161105
| -423.007067
| -422.99976
| -422.998815
| -423.038718
| 29.646
|
OC12C3CC1OC2CC3
|
OC12C3CCC1OC2C3
| false
|
CC12C3CCC1CC2C3
|
C1CC2OC3CC1C23
| 126.155
| 30.9518
| 0.2986
| 2
| 1
|
13,608
| 4.61393
| 1.32206
| 1.17825
| 2.5381
| 62.96
| -0.2446
| 0.0026
| 0.2472
| 1,040.0606
| 0.129528
| -420.895193
| -420.887047
| -420.886102
| -420.928081
| 29.334
|
COC(=O)C1CC1O
|
COC(=O)C1CC1O
| true
|
CCC(C)C1CC1C
|
C1CC1
| 116.116
| 26.1298
| -0.4598
| 3
| 1
|
30,461
| 4.89
| 1.05613
| 0.87799
| 2.3944
| 84.24
| -0.2184
| -0.0615
| 0.1569
| 1,317.2027
| 0.135341
| -418.030912
| -418.022194
| -418.02125
| -418.064739
| 31.347
|
CN=C1OC=C(C)N=C1
|
CN=c1cnc(C)co1
| false
|
CCC1CCC(C)CC1
|
N=c1cncco1
| 124.143
| 32.727
| 0.51352
| 3
| 0
|
106,725
| 2.44878
| 1.49001
| 1.10979
| 1.3975
| 83.9
| -0.2229
| 0.025
| 0.2478
| 1,171.9505
| 0.182252
| -387.087564
| -387.078553
| -387.077609
| -387.120874
| 34.991
|
CC12CC1(CO)CC=C2
|
CC12C=CCC1(CO)C2
| false
|
CCC12CCCC1(C)C2
|
C1=CC2CC2C1
| 124.183
| 35.9998
| 1.335
| 1
| 1
|
60,719
| 3.32012
| 1.09452
| 0.8615
| 1.2819
| 74.42
| -0.2489
| -0.0727
| 0.1762
| 1,321.7326
| 0.133684
| -455.189101
| -455.179076
| -455.178131
| -455.225213
| 34.209
|
CN(C=N)C(=O)C(C)=O
|
CC(=O)C(=O)N(C)C=N
| false
|
CCC(C)C(C)C(C)C
| 128.131
| 32.2347
| -0.35913
| 3
| 1
|
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