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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
56,519
| 2.5877
| 1.2411
| 1.06097
| 5.3464
| 78.17
| -0.2512
| 0.0155
| 0.2667
| 1,191.0771
| 0.145696
| -398.091094
| -398.080711
| -398.079767
| -398.125723
| 38.301
|
CC(N)(C#N)C(N)C#C
|
C#CC(N)C(C)(N)C#N
| false
|
CCC(C)C(C)(C)CC
| 123.159
| 35.0138
| -0.81212
| 3
| 2
|
|
100,975
| 2.27464
| 1.07141
| 0.99248
| 1.0889
| 82.13
| -0.2522
| 0.0678
| 0.3199
| 1,410.0206
| 0.201995
| -425.419119
| -425.407925
| -425.406981
| -425.455471
| 40.659
|
CCC(O)C1(C)OC1C
|
CCC(O)C1(C)OC1C
| true
|
CCC(C)C1(C)CC1C
|
C1CO1
| 130.187
| 35.2498
| 0.9347
| 2
| 1
|
41,186
| 3.15053
| 1.8479
| 1.69099
| 2.5246
| 68.88
| -0.2377
| 0.005
| 0.2427
| 850.9206
| 0.126071
| -437.767737
| -437.761522
| -437.760578
| -437.79797
| 25.999
|
C1OC2C3CC12N=CO3
|
C1=NC23COC2C(C3)O1
| false
|
C1CC2CC3(C1)CCC23
|
C1=NC23COC2C(C3)O1
| 125.127
| 30.453
| -0.0452
| 3
| 0
|
104,229
| 2.13774
| 1.3237
| 1.05075
| 1.8972
| 85.1
| -0.2464
| 0.0358
| 0.2822
| 1,305.8155
| 0.192464
| -404.355523
| -404.34506
| -404.344115
| -404.391193
| 37.41
|
CCC1(C)COC1=NC
|
CCC1(C)COC1=NC
| true
|
CCC1CCC1(C)CC
|
N=C1CCO1
| 127.187
| 37.709
| 1.4612
| 2
| 0
|
1,728
| 4.56831
| 2.07052
| 1.87411
| 3.1841
| 52.85
| -0.2457
| 0.0523
| 0.298
| 722.7479
| 0.124179
| -382.756764
| -382.749474
| -382.748529
| -382.788041
| 26.438
|
OCC1(O)COC1
|
OCC1(O)COC1
| true
|
CCC1(C)CCC1
|
C1COC1
| 104.105
| 22.8546
| -1.26
| 3
| 2
|
116,686
| 2.97745
| 0.96915
| 0.77893
| 0.1942
| 80.45
| -0.2331
| -0.0202
| 0.2129
| 1,481.1677
| 0.144791
| -439.074059
| -439.064341
| -439.063397
| -439.109605
| 33.918
|
COC=NC1(CC1)C=O
|
COC=NC1(C=O)CC1
| false
|
CCCCC1(CC)CC1
|
C1CC1
| 127.143
| 33.53
| 0.3926
| 3
| 0
|
108,038
| 3.49296
| 1.31907
| 1.22494
| 1.3668
| 79.24
| -0.2221
| 0.0122
| 0.2343
| 1,082.8717
| 0.160932
| -385.854873
| -385.84737
| -385.846426
| -385.886813
| 30.332
|
OCC12CC3C=CC1C23
|
OCC12CC3C=CC1C32
| false
|
CCC12CC3CCC1C32
|
C1=CC2C3CC1C23
| 122.167
| 33.7458
| 0.8008
| 1
| 1
|
46,167
| 1.88553
| 1.65821
| 1.32142
| 5.4491
| 74.41
| -0.2582
| 0.0009
| 0.2591
| 1,042.0481
| 0.099782
| -395.685825
| -395.677198
| -395.676254
| -395.719183
| 31.314
|
N=C1NCC1(C#C)C#N
|
C#CC1(C#N)CNC1=N
| false
|
CCC1(CC)CCC1C
|
N=C1CCN1
| 119.127
| 32.6084
| -0.28995
| 2
| 2
|
107,439
| 2.8175
| 1.48672
| 1.21496
| 2.6986
| 77.77
| -0.2381
| 0.0782
| 0.3163
| 1,091.4973
| 0.17261
| -403.105099
| -403.097214
| -403.09627
| -403.137419
| 31.662
|
OCC12CC1CC1CN21
|
OCC12CC1CC1CN12
| false
|
CCC12CC1CC1CC12
|
C1C2CC2N2CC12
| 125.171
| 33.0348
| -0.1747
| 2
| 1
|
65,519
| 3.66636
| 1.1797
| 1.15433
| 2.9768
| 78.42
| -0.2341
| 0.0637
| 0.2977
| 1,159.4965
| 0.17156
| -403.087381
| -403.079024
| -403.07808
| -403.120186
| 32.877
|
OC1(CC2CC12)C1CN1
|
OC1(C2CN2)CC2CC21
| false
|
CC1(C2CC2)CC2CC21
|
C1NC1C1CC2CC21
| 125.171
| 32.9545
| -0.2709
| 2
| 2
|
3,275
| 5.95197
| 2.60187
| 2.12262
| 3.5174
| 54.85
| -0.2383
| 0.017
| 0.2553
| 616.8234
| 0.10361
| -340.591587
| -340.585985
| -340.585041
| -340.620934
| 21.251
|
N=C1OC2CNC12
|
N=C1OC2CNC12
| true
|
CC1CC2CCC12
|
N=C1OC2CNC12
| 98.105
| 24.3904
| -0.66573
| 3
| 2
|
4,326
| 3.92885
| 1.87377
| 1.26869
| 3.1476
| 63.85
| -0.2144
| -0.0261
| 0.1883
| 872.4547
| 0.098092
| -398.676638
| -398.670326
| -398.669382
| -398.706964
| 24.743
|
OC1=CC(=O)NC=C1
|
O=c1cc(O)cc[nH]1
| false
|
CC1CCCC(C)C1
|
O=c1cccc[nH]1
| 111.1
| 28.7275
| 0.0805
| 2
| 2
|
77,894
| 1.90695
| 1.47093
| 1.29319
| 0.2397
| 93.3
| -0.2368
| 0.0793
| 0.3161
| 1,242.4897
| 0.227675
| -352.337622
| -352.327124
| -352.32618
| -352.372138
| 39.97
|
CC1C2C(C)C(C)C12C
|
CC1C(C)C2(C)C(C)C12
| false
|
CC1C(C)C2(C)C(C)C12
|
C1CC2CC12
| 124.227
| 39.089
| 2.5444
| 0
| 0
|
42,466
| 4.38608
| 0.72587
| 0.64284
| 3.0163
| 77.48
| -0.2559
| -0.0435
| 0.2124
| 1,670.5173
| 0.136628
| -414.168345
| -414.15902
| -414.158075
| -414.20398
| 32.616
|
N=C(NCC1CN1)C#N
|
N#CC(=N)NCC1CN1
| false
|
CCC(C)CCC1CC1
|
C1CN1
| 124.147
| 33.1331
| -0.95135
| 3
| 3
|
34,030
| 2.99853
| 1.32198
| 1.13798
| 1.8519
| 85.53
| -0.2232
| 0.0425
| 0.2658
| 1,158.4835
| 0.171913
| -365.962325
| -365.954064
| -365.95312
| -365.99481
| 33.005
|
C#CC12CN1CCCC2
|
C#CC12CCCCN1C2
| false
|
CCC12CCCCC1C2
|
C1CCN2CC2C1
| 121.183
| 36.988
| 0.8579
| 1
| 0
|
56,653
| 3.04831
| 1.13284
| 0.94987
| 3.6459
| 76.46
| -0.2517
| 0.0045
| 0.2562
| 1,279.6837
| 0.157172
| -419.19483
| -419.184661
| -419.183717
| -419.229981
| 36.563
|
CC1NC1(C)C(O)C#N
|
CC1NC1(C)C(O)C#N
| true
|
CCC(C)C1(C)CC1C
|
C1CN1
| 126.159
| 32.6225
| -0.37872
| 3
| 2
|
108,403
| 2.51131
| 1.36709
| 1.07557
| 0.6516
| 74.99
| -0.2333
| 0.0443
| 0.2776
| 1,154.3043
| 0.134048
| -421.73716
| -421.728411
| -421.727467
| -421.770761
| 32.705
|
OCC12OCC1C2C#C
|
C#CC1C2COC12CO
| false
|
CCC1C2CCC12CC
|
C1OC2CC12
| 124.139
| 31.5818
| -0.3731
| 2
| 1
|
77,816
| 2.22353
| 1.4558
| 1.28753
| 3.3506
| 83.01
| -0.2309
| -0.008
| 0.2229
| 1,144.0365
| 0.182415
| -387.123816
| -387.114832
| -387.113888
| -387.157162
| 34.558
|
CC1C2C(=O)CCC12C
|
CC1C2C(=O)CCC12C
| true
|
CC1CCC2(C)C(C)C12
|
O=C1CCC2CC12
| 124.183
| 35.002
| 1.6215
| 1
| 0
|
66,242
| 3.28303
| 1.15542
| 1.12027
| 1.6584
| 81.59
| -0.2302
| 0.082
| 0.3122
| 1,220.2374
| 0.194909
| -404.317083
| -404.3082
| -404.307256
| -404.351338
| 34.082
|
CC1(CCOC1)N1CC1
|
CC1(N2CC2)CCOC1
| false
|
CC1(C2CC2)CCCC1
|
C1CC(N2CC2)CO1
| 127.187
| 35.414
| 0.481
| 2
| 0
|
23,781
| 3.40442
| 2.38652
| 1.40301
| 4.8754
| 51.3
| -0.268
| -0.059
| 0.2089
| 758.7294
| 0.060844
| -458.59138
| -458.585487
| -458.584543
| -458.621726
| 21.382
|
FC1=COC=NC1=O
|
O=c1ncocc1F
| false
|
CC1CCCCC1C
|
O=c1ccocn1
| 115.063
| 22.731
| 0.1739
| 3
| 0
|
82,093
| 2.74513
| 1.39065
| 1.09144
| 1.0943
| 86.43
| -0.2286
| 0.0832
| 0.3119
| 1,202.3226
| 0.194582
| -367.150812
| -367.142132
| -367.141187
| -367.184218
| 33.747
|
CC1C2CC2C1N1CC1
|
CC1C2CC2C1N1CC1
| true
|
CC1C2CC2C1C1CC1
|
C1C2CC(N3CC3)C12
| 123.199
| 36.122
| 0.9564
| 1
| 0
|
128,378
| 2.79891
| 1.58463
| 1.01823
| 2.4547
| 68.07
| -0.2448
| -0.0616
| 0.1832
| 1,091.1279
| 0.101359
| -470.007121
| -469.999053
| -469.998109
| -470.040532
| 28.381
|
CNC1=NOC=NC1=O
|
CNc1nocnc1=O
| false
|
CCC1CCCCC1C
|
O=c1cnocn1
| 127.103
| 30.1147
| -0.5285
| 5
| 1
|
92,585
| 2.69268
| 1.65504
| 1.40286
| 2.0991
| 76.5
| -0.2388
| 0.0126
| 0.2514
| 1,001.5054
| 0.161072
| -423.015092
| -423.007568
| -423.006624
| -423.046854
| 30.38
|
OC1CC2OCC=CC12
|
OC1CC2OCC=CC12
| true
|
CC1CC2CCCCC12
|
C1=CC2CCC2OC1
| 126.155
| 32.9938
| 0.3222
| 2
| 1
|
24,393
| 3.76063
| 1.64628
| 1.1531
| 2.8372
| 71.87
| -0.1964
| 0.0175
| 0.2139
| 985.7167
| 0.116587
| -416.848078
| -416.841422
| -416.840478
| -416.879183
| 26.148
|
C1N=COC2=C1NC=C2
|
C1=NCc2[nH]ccc2O1
| false
|
C1CCC2CCCC2C1
|
C1=NCc2[nH]ccc2O1
| 122.127
| 33.6167
| 0.9354
| 2
| 1
|
107,902
| 3.6727
| 1.28436
| 1.20694
| 4.0286
| 69.29
| -0.2404
| -0.0015
| 0.2389
| 1,058.2576
| 0.123497
| -437.817994
| -437.81027
| -437.809326
| -437.850531
| 28.874
|
COC12CN3C1C2C3=O
|
COC12CN3C(=O)C1C32
| false
|
CCC12CC3C(C)C1C32
|
O=C1C2C3CN1C32
| 125.127
| 28.731
| -0.7742
| 2
| 0
|
125,055
| 2.11087
| 0.97949
| 0.71383
| 4.7446
| 64.71
| -0.2382
| -0.0395
| 0.1987
| 1,507.9254
| 0.094691
| -470.087929
| -470.075979
| -470.075034
| -470.130884
| 35.97
|
CC1=C(N)ON=NC1=O
|
Cc1c(N)onnc1=O
| false
|
CC1CCCC(C)C1C
|
O=c1cconn1
| 127.103
| 29.7174
| -0.67958
| 5
| 1
|
43,097
| 3.25993
| 1.95874
| 1.68198
| 2.3384
| 62.74
| -0.2409
| -0.0187
| 0.2222
| 812.9926
| 0.115604
| -457.759461
| -457.753768
| -457.752824
| -457.789407
| 23.987
|
O=C1C2CC3OC2OC13
|
O=C1C2CC3OC2OC13
| true
|
CC1C2CC3CC2CC31
|
O=C1C2CC3OC2OC13
| 126.111
| 26.648
| -0.3009
| 3
| 0
|
35,212
| 3.76304
| 1.15613
| 0.99939
| 1.7395
| 79.9
| -0.2467
| 0.0194
| 0.2661
| 1,194.3424
| 0.134635
| -384.647114
| -384.638974
| -384.63803
| -384.680343
| 31.114
|
C#CC1OC11CC=CC1
|
C#CC1OC12CC=CC2
| false
|
CCC1CC12CCCC2
|
C1=CCC2(C1)CO2
| 120.151
| 34.811
| 1.1072
| 1
| 0
|
114,428
| 3.7329
| 1.24824
| 1.12115
| 1.6005
| 80.55
| -0.2235
| 0.0812
| 0.3047
| 1,175.6002
| 0.184199
| -387.062269
| -387.054479
| -387.053535
| -387.094537
| 31.266
|
CCC1CC2C3OC1C23
|
CCC1CC2C3OC1C23
| true
|
CCC1CC2C3CC1C23
|
C1CC2C3OC1C23
| 124.183
| 34.039
| 1.4297
| 1
| 0
|
22,984
| 2.91995
| 1.14523
| 0.91471
| 1.9312
| 73.24
| -0.2493
| 0.0007
| 0.25
| 1,266.3679
| 0.134576
| -455.103162
| -455.094026
| -455.093082
| -455.137899
| 32.709
|
CC(=NO)C1COC1=N
|
CC(=NO)C1COC1=N
| true
|
CCC(C)C1CCC1C
|
N=C1CCO1
| 128.131
| 32.0642
| 0.46017
| 4
| 2
|
46,490
| 4.03283
| 1.19159
| 1.02013
| 3.6123
| 81.75
| -0.2159
| -0.0494
| 0.1664
| 1,171.6414
| 0.149361
| -401.958967
| -401.951273
| -401.950329
| -401.991185
| 30.441
|
O=C1CNC2(CC2)C=C1
|
O=C1C=CC2(CC2)NC1
| false
|
CC1CCC2(CC1)CC2
|
O=C1C=CC2(CC2)NC1
| 123.155
| 34.1147
| 0.2475
| 2
| 1
|
9,765
| 3.21545
| 1.69496
| 1.55542
| 1.6757
| 63.12
| -0.2541
| 0.0826
| 0.3367
| 911.7197
| 0.153629
| -422.075615
| -422.067476
| -422.066532
| -422.10817
| 30.118
|
CC1(CO)COCO1
|
CC1(CO)COCO1
| true
|
CCC1(C)CCCC1
|
C1COCO1
| 118.132
| 27.3948
| -0.2583
| 3
| 1
|
110,309
| 2.35622
| 1.46866
| 1.07975
| 3.4375
| 78.77
| -0.2356
| 0.0617
| 0.2973
| 1,192.1229
| 0.182232
| -424.194531
| -424.185313
| -424.184369
| -424.22793
| 35.7
|
CC12CC(O)C1C2CO
|
CC12CC(O)C1C2CO
| true
|
CCC1C2C(C)CC12C
|
C1CC2CC12
| 128.171
| 32.7966
| -0.0044
| 2
| 2
|
33,531
| 2.14543
| 1.68719
| 1.14719
| 2.2652
| 73.84
| -0.2546
| 0.0188
| 0.2734
| 1,096.2406
| 0.133894
| -421.740693
| -421.732067
| -421.731123
| -421.774504
| 31.723
|
C#CC1(CCO1)C1CO1
|
C#CC1(C2CO2)CCO1
| false
|
CCC1(C2CC2)CCC1
|
C1CC(C2CO2)O1
| 124.139
| 31.873
| 0.1775
| 2
| 0
|
125,089
| 3.30025
| 1.28811
| 0.93301
| 3.4283
| 76.94
| -0.2227
| -0.0347
| 0.188
| 1,177.6137
| 0.114203
| -413.032592
| -413.02392
| -413.022976
| -413.065893
| 31.302
|
CC1=C(NN=C1N)C#N
|
Cc1c(N)n[nH]c1C#N
| false
|
CCC1CCC(C)C1C
|
c1cn[nH]c1
| 122.131
| 32.4521
| 0.172
| 3
| 2
|
4,186
| 4.09454
| 1.43086
| 1.34692
| 1.226
| 72.79
| -0.2283
| 0.0156
| 0.2439
| 980.4545
| 0.14159
| -363.792876
| -363.785131
| -363.784187
| -363.824764
| 29.549
|
CC1C2CC(=NO)C12
|
CC1C2CC(=NO)C12
| true
|
CCC1CC2C(C)C12
|
N=C1CC2CC12
| 111.144
| 29.9825
| 1.1024
| 2
| 1
|
126,879
| 3.96958
| 1.07699
| 0.90857
| 1.2684
| 86.35
| -0.2048
| -0.0521
| 0.1527
| 1,305.2855
| 0.149683
| -398.13965
| -398.131416
| -398.130471
| -398.172798
| 30.997
|
CCN=C1NN=CC=C1
|
CCN=c1cccn[nH]1
| false
|
CCCC1CCCCC1
|
N=c1cccn[nH]1
| 123.159
| 34.6917
| 0.3303
| 2
| 1
|
59,629
| 2.86688
| 1.29943
| 1.17185
| 2.5155
| 64.24
| -0.2654
| 0.0027
| 0.2682
| 1,112.8984
| 0.135025
| -496.139197
| -496.13057
| -496.129626
| -496.172829
| 31.542
|
CC(O)C1OCC(=O)O1
|
CC(O)C1OCC(=O)O1
| true
|
CC1CCC(C(C)C)C1
|
O=C1COCO1
| 132.115
| 27.5128
| -0.7333
| 4
| 1
|
92,401
| 2.24788
| 1.6412
| 1.29556
| 3.6309
| 73.38
| -0.2462
| -0.0047
| 0.2416
| 1,040.4222
| 0.137303
| -417.978318
| -417.970304
| -417.96936
| -418.010915
| 30.476
|
NC1CC2COC12C#N
|
N#CC12OCC1CC2N
| false
|
CCC12CCC1CC2C
|
C1CC2OCC12
| 124.143
| 30.3784
| -0.37382
| 3
| 1
|
30,723
| 2.96757
| 1.186
| 0.91185
| 1.5709
| 83.95
| -0.1845
| 0.0352
| 0.2198
| 1,343.7396
| 0.170517
| -403.187309
| -403.177467
| -403.176523
| -403.222276
| 35.9
|
CCC1=C(N)C(C)=CO1
|
CCc1occ(C)c1N
| false
|
CCC1CCC(C)C1C
|
c1ccoc1
| 125.171
| 37.2354
| 1.73262
| 2
| 1
|
82,837
| 2.67775
| 1.60614
| 1.54509
| 0.7932
| 74.24
| -0.2402
| 0.0642
| 0.3044
| 984.8175
| 0.159532
| -422.977192
| -422.969465
| -422.96852
| -423.008867
| 31.136
|
CC1C2CC3OC1C23O
|
CC1C2CC3OC1C32O
| false
|
CC1C2CC3CC1C32C
|
C1C2CC3OC1C23
| 126.155
| 30.8818
| 0.1545
| 2
| 1
|
85,467
| 2.47803
| 1.43979
| 1.07479
| 4.7918
| 68.64
| -0.2855
| -0.0098
| 0.2757
| 1,121.2285
| 0.124451
| -437.946199
| -437.93796
| -437.937016
| -437.979365
| 30.11
|
CC1CC(=O)OC1C#N
|
CC1CC(=O)OC1C#N
| true
|
CCC1CC(C)CC1C
|
O=C1CCCO1
| 125.127
| 29.274
| 0.46158
| 3
| 0
|
124,959
| 2.4004
| 1.66176
| 0.98868
| 2.181
| 71.84
| -0.2337
| -0.0538
| 0.1799
| 1,125.7477
| 0.112048
| -453.970373
| -453.961863
| -453.960918
| -454.003716
| 30.828
|
CC1=C(C=O)C(N)=NO1
|
Cc1onc(N)c1C=O
| false
|
CCC1C(C)CCC1C
|
c1cnoc1
| 126.115
| 31.0399
| 0.37772
| 4
| 1
|
124,890
| 3.71086
| 1.25046
| 1.02457
| 2.6956
| 74.62
| -0.234
| 0.0139
| 0.2479
| 1,154.034
| 0.137098
| -418.008914
| -418.000919
| -417.999975
| -418.041998
| 30.05
|
CC1(CO1)C1=CC=NN1
|
CC1(c2ccn[nH]2)CO1
| false
|
CC1(C2CCCC2)CC1
|
c1cc(C2CO2)[nH]n1
| 124.143
| 31.8917
| 0.6551
| 2
| 1
|
90,917
| 3.37469
| 1.43138
| 1.36576
| 1.7497
| 82.68
| -0.2392
| 0.0619
| 0.3011
| 1,060.6058
| 0.18422
| -386.990859
| -386.983368
| -386.982423
| -387.022235
| 31.315
|
CC1OC2C3CC12CC3
|
CC1OC2C3CCC12C3
| false
|
CC1CC2C3CCC12C3
|
C1CC23COC2C1C3
| 124.183
| 34.109
| 1.5738
| 1
| 0
|
77,104
| 2.95534
| 1.20987
| 0.98413
| 5.3339
| 74.1
| -0.2535
| 0.0023
| 0.2558
| 1,210.6477
| 0.135555
| -417.972847
| -417.964215
| -417.963271
| -418.00649
| 32.166
|
NC1C(OC11CC1)C#N
|
N#CC1OC2(CC2)C1N
| false
|
CCC1CC2(CC2)C1C
|
C1CC2(CC2)O1
| 124.143
| 30.4264
| -0.23132
| 3
| 1
|
80,291
| 2.3267
| 1.57684
| 1.2929
| 4.1673
| 75.26
| -0.2626
| 0.0129
| 0.2755
| 1,084.0242
| 0.158707
| -423.071575
| -423.062974
| -423.06203
| -423.104577
| 32.709
|
CC1C2CC(=O)OC12C
|
CC1C2CC(=O)OC12C
| true
|
CC1CC2C(C)C2(C)C1
|
O=C1CC2CC2O1
| 126.155
| 31.768
| 0.9579
| 2
| 0
|
45,668
| 3.42996
| 1.75662
| 1.34893
| 2.9404
| 73.05
| -0.2241
| -0.035
| 0.1891
| 910.3687
| 0.114963
| -416.737406
| -416.730952
| -416.730008
| -416.768095
| 26.148
|
O=C1NC=C2CN3C2C13
|
O=C1NC=C2CN3C1C23
| false
|
CC1CCC2CC3C1C23
|
O=C1NC=C2CN3C1C23
| 122.127
| 30.5077
| -0.9335
| 2
| 1
|
81,084
| 1.94438
| 1.83043
| 1.16332
| 3.2187
| 72.39
| -0.2543
| -0.0456
| 0.2087
| 1,075.4397
| 0.122838
| -437.835377
| -437.827069
| -437.826124
| -437.86853
| 30.33
|
CC1C2NC1(C=O)C2=O
|
CC1C2NC1(C=O)C2=O
| true
|
CCC12CC(C1C)C2C
|
O=C1C2CC1N2
| 125.127
| 29.8897
| -0.8853
| 3
| 1
|
11,152
| 5.86943
| 1.36449
| 1.11471
| 3.1285
| 70.12
| -0.22
| -0.0364
| 0.1836
| 986.3347
| 0.095062
| -361.479296
| -361.472146
| -361.471202
| -361.510638
| 26.809
|
O=C1CC=C(N1)C#C
|
C#CC1=CCC(=O)N1
| false
|
CCC1CCC(C)C1
|
O=C1CC=CN1
| 107.112
| 29.6757
| 0.0234
| 1
| 1
|
45,818
| 2.50524
| 1.80883
| 1.29292
| 3.4018
| 73.31
| -0.2346
| -0.0302
| 0.2044
| 995.4301
| 0.137506
| -421.830826
| -421.823478
| -421.822534
| -421.863035
| 28.095
|
O=C1CC=CC2COC12
|
O=C1CC=CC2COC12
| true
|
CC1CCCC2CCC12
|
O=C1CC=CC2COC12
| 124.139
| 31.994
| 0.5304
| 2
| 0
|
19,404
| 3.12389
| 2.13042
| 1.61009
| 2.0919
| 71.4
| -0.2299
| 0.0719
| 0.3018
| 861.7236
| 0.154619
| -343.907065
| -343.899771
| -343.898826
| -343.938202
| 28.628
|
CC1N2CC2C11CN1
|
CC1N2CC2C12CN2
| false
|
CC1C2CC2C12CC2
|
C1C2N1CC21CN1
| 110.16
| 30.6897
| -0.5853
| 2
| 1
|
62,740
| 2.56721
| 1.54482
| 1.25706
| 3.5117
| 68.89
| -0.2551
| -0.0071
| 0.248
| 1,050.7348
| 0.133208
| -458.958151
| -458.949242
| -458.948298
| -458.991191
| 33.408
|
CC1(C)C2OC(=O)C12O
|
CC1(C)C2OC(=O)C21O
| false
|
CC1CC2C(C)(C)C12C
|
O=C1OC2CC12
| 128.127
| 28.6108
| -0.3173
| 3
| 1
|
1,790
| 3.1918
| 2.36991
| 1.75129
| 1.1668
| 71.43
| -0.2181
| 0.082
| 0.3001
| 840.242
| 0.181796
| -291.018995
| -291.010463
| -291.009519
| -291.05111
| 31.765
|
CCC1(C)CN1C
|
CCC1(C)CN1C
| true
|
CCC1(C)CC1C
|
C1CN1
| 99.177
| 31.326
| 1.1005
| 1
| 0
|
52,885
| 1.92919
| 1.2079
| 0.84368
| 1.0437
| 93.01
| -0.2241
| 0.0367
| 0.2608
| 1,452.5363
| 0.155469
| -348.689884
| -348.679332
| -348.678388
| -348.726343
| 37.697
|
CC#CC1(CC1C)C#C
|
C#CC1(C#CC)CC1C
| false
|
CCCC1(CC)CC1C
|
C1CC1
| 118.179
| 38.497
| 1.6691
| 0
| 0
|
49,431
| 3.25279
| 1.65265
| 1.37451
| 2.0168
| 75.21
| -0.2195
| -0.0461
| 0.1733
| 940.6232
| 0.123674
| -400.624618
| -400.61754
| -400.616596
| -400.656235
| 27.55
|
O=CC1N2C3CC=C1C23
|
O=CC1C2=CCC3C2N13
| false
|
CCC1C2CCC3C1C23
|
C1=C2CN3C(C1)C23
| 121.139
| 31.967
| -0.0496
| 2
| 0
|
131,863
| 5.81134
| 0.78472
| 0.70757
| 2.6153
| 67.94
| -0.2268
| -0.0059
| 0.2209
| 1,519.3238
| 0.125372
| -471.194837
| -471.186416
| -471.185472
| -471.229018
| 29.825
|
OCCNC1=NOC=N1
|
OCCNc1ncon1
| false
|
CCCCC1CCCC1
|
c1ncon1
| 129.119
| 29.8735
| -0.5262
| 5
| 2
|
75,316
| 2.58332
| 1.70275
| 1.18782
| 1.4489
| 72.43
| -0.2434
| -0.0106
| 0.2328
| 1,014.1969
| 0.11496
| -412.988985
| -412.981358
| -412.980413
| -413.020907
| 29.313
|
NC1=NCC2NC12C#N
|
N#CC12NC1CN=C2N
| false
|
CCC12CC1CCC2C
|
C1=NCC2NC12
| 122.131
| 31.7571
| -1.40862
| 4
| 2
|
37,582
| 2.97429
| 2.61007
| 1.97513
| 0.7432
| 68.52
| -0.1995
| 0.0574
| 0.257
| 748.2074
| 0.128134
| -400.647716
| -400.642502
| -400.641558
| -400.676921
| 23.393
|
O1C2C3C2N2C4C1C4C32
|
O1C2C3C2N2C4C1C4C32
| true
|
C1C2C3C2C2C4C1C4C32
|
O1C2C3C2N2C4C1C4C32
| 121.139
| 28.844
| -0.5516
| 2
| 0
|
104,937
| 2.85059
| 0.86092
| 0.71473
| 6.1475
| 88.58
| -0.2667
| -0.0418
| 0.2249
| 1,564.5844
| 0.135382
| -380.835239
| -380.825957
| -380.825012
| -380.869965
| 33.25
|
CCC1(CN1)C#CC#N
|
CCC1(C#CC#N)CN1
| false
|
CCCCC1(CC)CC1
|
C1CN1
| 120.155
| 34.4137
| 0.26538
| 2
| 1
|
113,503
| 3.63661
| 0.97866
| 0.87224
| 1.6956
| 78.75
| -0.2543
| 0.0137
| 0.268
| 1,387.4608
| 0.15936
| -419.184087
| -419.175171
| -419.174227
| -419.218227
| 32.781
|
CCC1NC11COC1=N
|
CCC1NC12COC2=N
| false
|
CCC1CC12CCC2C
|
N=C1OCC12CN2
| 126.159
| 33.6244
| 0.11447
| 3
| 2
|
37,107
| 3.88458
| 1.76583
| 1.693
| 1.1077
| 62.87
| -0.2185
| -0.0042
| 0.2144
| 808.2325
| 0.101528
| -436.581896
| -436.575886
| -436.574942
| -436.611862
| 24.936
|
C1C23OC=NC12C1OC31
|
C1=NC23CC2(O1)C1OC13
| false
|
C1CC23CC2(C1)C1CC13
|
C1=NC23CC2(O1)C1OC13
| 123.111
| 28.317
| -0.2928
| 3
| 0
|
47,000
| 2.6347
| 1.82004
| 1.42969
| 3.8123
| 70.5
| -0.2318
| 0.027
| 0.2587
| 956.6331
| 0.151835
| -439.137076
| -439.129957
| -439.129013
| -439.168707
| 28.169
|
O=C1NCC2CCC1O2
|
O=C1NCC2CCC1O2
| true
|
CC1CCC2CCC1C2
|
O=C1NCC2CCC1O2
| 127.143
| 30.9047
| -0.3362
| 2
| 1
|
53,028
| 4.09235
| 1.01583
| 0.908
| 2.011
| 83.73
| -0.2288
| 0.0209
| 0.2496
| 1,329.1859
| 0.134593
| -384.572081
| -384.56393
| -384.562986
| -384.606519
| 30.154
|
CC#CC12OC3C1CC23
|
CC#CC12OC3C1CC32
| false
|
CCCC12CC3C1CC32
|
C1C2C3OC2C13
| 120.151
| 32.651
| 0.797
| 1
| 0
|
14,572
| 13.23166
| 0.6034
| 0.58538
| 0.0008
| 80.64
| -0.2586
| 0.0519
| 0.3106
| 1,815.4455
| 0.150587
| -310.607973
| -310.59836
| -310.597416
| -310.642949
| 34.071
|
C#CCCCCC#C
|
C#CCCCCC#C
| true
|
CCCCCCCC
| 106.168
| 36.134
| 1.8132
| 0
| 0
|
|
46,088
| 4.67514
| 1.05253
| 0.90223
| 3.0924
| 75.2
| -0.2418
| -0.0642
| 0.1775
| 1,226.328
| 0.111379
| -420.602046
| -420.594065
| -420.593121
| -420.634898
| 29.825
|
O=C1COC(C=C1)C#C
|
C#CC1C=CC(=O)CO1
| false
|
CCC1CCC(C)CC1
|
O=C1C=CCOC1
| 122.123
| 32.72
| 0.1437
| 2
| 0
|
26,296
| 3.46009
| 1.01042
| 0.94313
| 3.8532
| 79.49
| -0.1881
| 0.036
| 0.2241
| 1,338.7591
| 0.158861
| -419.242463
| -419.233078
| -419.232134
| -419.276897
| 34.637
|
CC(C)C1=COC(=N)N1
|
CC(C)c1coc(=N)[nH]1
| false
|
CC1CCC(C(C)C)C1
|
N=c1[nH]cco1
| 126.159
| 33.0024
| 1.21057
| 2
| 2
|
78,250
| 2.09477
| 1.68336
| 1.42249
| 2.1941
| 71.67
| -0.2431
| -0.0303
| 0.2128
| 1,020.541
| 0.146192
| -439.031696
| -439.022902
| -439.021958
| -439.065047
| 32.616
|
CC1C2C(O)C(C=O)N12
|
CC1C2C(O)C(C=O)N12
| true
|
CCC1C(C)C2C(C)C12
|
C1CN2CC12
| 127.143
| 30.9478
| -0.9989
| 3
| 1
|
107,252
| 2.48716
| 1.57714
| 1.18381
| 3.353
| 78.62
| -0.2132
| 0.0624
| 0.2757
| 1,127.9072
| 0.168841
| -403.058556
| -403.049634
| -403.04869
| -403.091964
| 34.279
|
CCC12OC1C1NC21C
|
CCC12OC1C1NC12C
| false
|
CCC12CC1C1CC12C
|
N1C2C1C1OC21
| 125.171
| 33.2237
| 0.2781
| 2
| 1
|
121,411
| 4.15536
| 0.84492
| 0.73669
| 2.6943
| 75.59
| -0.2565
| 0.0798
| 0.3363
| 1,560.7385
| 0.183225
| -461.34877
| -461.339668
| -461.338724
| -461.383199
| 33.184
|
COCC1COCOC1
|
COCC1COCOC1
| true
|
CCCC1CCCCC1
|
C1COCOC1
| 132.159
| 32.137
| 0.2533
| 3
| 0
|
40,329
| 4.68076
| 1.35176
| 1.28571
| 1.8616
| 75.01
| -0.2028
| 0.0638
| 0.2666
| 1,008.0974
| 0.136079
| -380.699721
| -380.692834
| -380.69189
| -380.731272
| 27.487
|
C1CN1C12C3C4C1N4C23
|
C1CN1C12C3C4C1N4C32
| false
|
C1CC1C12C3C4C3C1C42
|
C1CN1C12C3C4C1N4C32
| 120.155
| 30.997
| -0.8808
| 2
| 0
|
4,999
| 3.30999
| 2.3834
| 1.39746
| 3.2488
| 68.25
| -0.2252
| -0.0514
| 0.1738
| 836.2197
| 0.109099
| -378.78996
| -378.783172
| -378.782227
| -378.820896
| 25.46
|
CC1=NC=CNC1=O
|
Cc1ncc[nH]c1=O
| false
|
CC1CCCCC1C
|
O=c1cncc[nH]1
| 110.116
| 29.5947
| 0.07832
| 2
| 1
|
5,604
| 3.22601
| 1.89716
| 1.31672
| 3.6616
| 74.15
| -0.2107
| 0.0343
| 0.245
| 968.6837
| 0.155135
| -344.031514
| -344.023281
| -344.022336
| -344.064576
| 29.575
|
CCC1=NC=CN1C
|
CCc1nccn1C
| false
|
CCC1CCCC1C
|
c1c[nH]cn1
| 110.16
| 32.586
| 0.9825
| 2
| 0
|
29,904
| 4.54052
| 1.03005
| 0.87889
| 2.2566
| 85.17
| -0.1807
| 0.047
| 0.2276
| 1,344.4592
| 0.160201
| -382.067133
| -382.05846
| -382.057515
| -382.101512
| 31.927
|
CN1C=CC(=C1)N1CC1
|
Cn1ccc(N2CC2)c1
| false
|
CC1CCC(C2CC2)C1
|
c1cc(N2CC2)c[nH]1
| 122.171
| 37.626
| 0.8451
| 2
| 0
|
108,911
| 3.36378
| 1.1208
| 0.97564
| 1.4188
| 84.94
| -0.2099
| 0.0264
| 0.2363
| 1,298.1712
| 0.182381
| -387.05834
| -387.049527
| -387.048583
| -387.091663
| 34.251
|
CC12CC(C1)C(CO)=C2
|
CC12C=C(CO)C(C1)C2
| false
|
CCC1CC2(C)CC1C2
|
C1=CC2CC1C2
| 124.183
| 35.9998
| 1.335
| 1
| 1
|
12,196
| 2.68227
| 1.80518
| 1.62838
| 1.3478
| 72.96
| -0.2498
| 0.0377
| 0.2874
| 917.6773
| 0.15241
| -347.762683
| -347.754212
| -347.753268
| -347.795193
| 32.184
|
CC1CC(C#C)C1O
|
C#CC1CC(C)C1O
| false
|
CCC1CC(C)C1C
|
C1CCC1
| 110.156
| 32.1108
| 0.6365
| 1
| 1
|
14,452
| 3.12815
| 2.34013
| 1.93213
| 0.2163
| 78.48
| -0.2748
| 0.0914
| 0.3662
| 821.3929
| 0.179413
| -311.84728
| -311.840487
| -311.839543
| -311.877724
| 27.996
|
CC12CC3C1CCC23
|
CC12CC3C1CCC32
| false
|
CC12CC3C1CCC32
|
C1CC2C3CC2C13
| 108.184
| 32.428
| 2.0524
| 0
| 0
|
94,048
| 5.02267
| 0.86905
| 0.78437
| 5.2121
| 73.05
| -0.2699
| 0.0341
| 0.3041
| 1,441.5453
| 0.147177
| -439.108522
| -439.099479
| -439.098535
| -439.143686
| 31.875
|
CC1COC(CC#N)O1
|
CC1COC(CC#N)O1
| true
|
CCCC1CCC(C)C1
|
C1COCO1
| 127.143
| 30.517
| 0.66148
| 3
| 0
|
90,877
| 2.69923
| 1.72573
| 1.53939
| 0.7278
| 77.52
| -0.222
| 0.072
| 0.294
| 966.213
| 0.173817
| -403.106614
| -403.099311
| -403.098367
| -403.137923
| 30.295
|
OC1CC2CC3C2N3C1
|
OC1CC2CC3C2N3C1
| true
|
CC1CC2CC3C(C1)C23
|
C1CC2CC3C2N3C1
| 125.171
| 33.0128
| -0.1763
| 2
| 1
|
69,688
| 2.80777
| 1.45164
| 1.30465
| 2.8071
| 76.97
| -0.227
| -0.0313
| 0.1957
| 1,056.2113
| 0.145452
| -401.859617
| -401.851246
| -401.850302
| -401.892905
| 31.589
|
CC12CC1C1C(C=O)N21
|
CC12CC1C1C(C=O)N12
| false
|
CCC1C2C3CC3(C)C12
|
C1C2C1N1CC21
| 123.155
| 31.991
| 0.0303
| 2
| 0
|
122,993
| 4.36268
| 0.61385
| 0.59253
| 0.7877
| 91.11
| -0.2488
| 0.0856
| 0.3344
| 2,048.0725
| 0.226793
| -389.481481
| -389.470406
| -389.469462
| -389.518485
| 40.069
|
CCCOCC1(C)CC1
|
CCCOCC1(C)CC1
| true
|
CCCCCC1(C)CC1
|
C1CC1
| 128.215
| 38.451
| 2.2131
| 1
| 0
|
103,659
| 2.94443
| 1.01107
| 0.91587
| 2.504
| 85.95
| -0.2423
| 0.0365
| 0.2788
| 1,433.6361
| 0.191961
| -404.364297
| -404.353945
| -404.353
| -404.399894
| 37.651
|
CCC1(C)CC(O1)=NC
|
CCC1(C)CC(=NC)O1
| false
|
CCC1CC(C)(CC)C1
|
N=C1CCO1
| 127.187
| 37.757
| 1.6037
| 2
| 0
|
94,218
| 3.15153
| 1.07548
| 0.9756
| 3.2816
| 79.38
| -0.2743
| 0.0237
| 0.298
| 1,289.8473
| 0.169636
| -403.1622
| -403.152641
| -403.151697
| -403.1966
| 35.683
|
CC1CCC1(O)CC#N
|
CC1CCC1(O)CC#N
| true
|
CCCC1(C)CCC1C
|
C1CCC1
| 125.171
| 33.5778
| 1.06108
| 2
| 1
|
90,217
| 3.06213
| 1.83413
| 1.62209
| 2.7211
| 72.29
| -0.2147
| 0.0505
| 0.2652
| 877.9679
| 0.137314
| -417.814974
| -417.808334
| -417.80739
| -417.845591
| 27.936
|
OC1CC23NC4C2NC134
|
OC1CC23NC4C2NC143
| false
|
CC1CC23CC4C2CC143
|
C1CC23NC4C2NC143
| 124.143
| 29.9332
| -1.8142
| 3
| 3
|
5,609
| 3.33917
| 1.97806
| 1.26212
| 1.3971
| 71.71
| -0.1776
| 0.0607
| 0.2383
| 959.0704
| 0.142476
| -363.885041
| -363.876753
| -363.875809
| -363.918384
| 29.483
|
COC1=CC=CN1C
|
COc1cccn1C
| false
|
CCC1CCCC1C
|
c1cc[nH]c1
| 111.144
| 31.965
| 1.0337
| 2
| 0
|
27,199
| 3.53586
| 1.63449
| 1.12562
| 0.5008
| 70.88
| -0.2102
| -0.0215
| 0.1887
| 1,004.2455
| 0.102854
| -436.714636
| -436.707812
| -436.706868
| -436.746031
| 25.847
|
CC1=C2N=COC2=CO1
|
Cc1occ2ocnc12
| false
|
CC1CCC2CCCC12
|
c1nc2cocc2o1
| 123.111
| 31.012
| 1.72922
| 3
| 0
|
67,604
| 2.71344
| 2.20004
| 1.68474
| 0.9955
| 72.86
| -0.2229
| 0.0771
| 0.3
| 869.443
| 0.150295
| -401.90832
| -401.90189
| -401.900945
| -401.938765
| 27.065
|
CC12C3C4OC1C4CN23
|
CC12C3OC4C3CN1C42
| false
|
CC12C3CC4C3CC1C42
|
C1C2C3OC2C2C3N12
| 123.155
| 31.05
| -0.1599
| 2
| 0
|
72,588
| 2.23754
| 1.60757
| 1.46038
| 3.2484
| 72.36
| -0.239
| 0.0167
| 0.2556
| 1,022.9997
| 0.146503
| -439.098879
| -439.089998
| -439.089053
| -439.132118
| 33.401
|
CC12CCC1(O)C(=O)N2
|
CC12CCC1(O)C(=O)N2
| true
|
CC1CC2(C)CCC12C
|
O=C1NC2CCC12
| 127.143
| 30.7315
| -0.6002
| 2
| 2
|
56,313
| 2.66742
| 0.93339
| 0.77166
| 4.6456
| 75.77
| -0.257
| 0.0154
| 0.2725
| 1,519.2856
| 0.157156
| -456.343075
| -456.332806
| -456.331861
| -456.38054
| 35.043
|
CC(=N)OCCOC=N
|
CC(=N)OCCOC=N
| true
|
CCCCCCC(C)C
| 130.147
| 34.0884
| 0.62384
| 4
| 2
|
|
119,201
| 1.86131
| 1.30481
| 0.89107
| 3.8044
| 77.74
| -0.233
| 0.025
| 0.258
| 1,365.6866
| 0.157962
| -419.191041
| -419.18123
| -419.180286
| -419.22606
| 35.767
|
CCNC1(CC1O)C#N
|
CCNC1(C#N)CC1O
| false
|
CCCC1(CC)CC1C
|
C1CC1
| 126.159
| 32.6445
| -0.37712
| 3
| 2
|
130,720
| 2.54272
| 1.8961
| 1.23975
| 4.8303
| 65.91
| -0.2657
| -0.1018
| 0.1639
| 935.7518
| 0.078644
| -468.815267
| -468.808216
| -468.807272
| -468.847153
| 25.576
|
O=C1NN=CC=NC1=O
|
O=c1nccn[nH]c1=O
| false
|
CC1CCCCCC1C
|
O=c1nccn[nH]c1=O
| 125.087
| 28.9227
| -1.4749
| 4
| 1
|
84,825
| 3.04944
| 1.05293
| 0.86011
| 2.4936
| 77.21
| -0.2484
| -0.0193
| 0.2291
| 1,338.3789
| 0.158523
| -423.042609
| -423.033594
| -423.032649
| -423.077544
| 32.827
|
OC1C=CCC1CC=O
|
O=CCC1CC=CC1O
| false
|
CCCC1CCCC1C
|
C1=CCCC1
| 126.155
| 33.9348
| 0.5124
| 2
| 1
|
110,978
| 2.33323
| 1.28923
| 1.13452
| 0.9446
| 87.24
| -0.2446
| 0.098
| 0.3425
| 1,271.5164
| 0.204458
| -388.24022
| -388.230432
| -388.229488
| -388.274579
| 36.879
|
COC1C2CC1(C)C2C
|
COC1C2CC1(C)C2C
| true
|
CCC1C2CC1(C)C2C
|
C1C2CC1C2
| 126.199
| 36.175
| 1.6773
| 1
| 0
|
20,481
| 5.23785
| 2.19484
| 1.56756
| 3.2719
| 52.26
| -0.2142
| -0.0103
| 0.2038
| 718.6401
| 0.073591
| -434.480057
| -434.474407
| -434.473463
| -434.509973
| 20.741
|
C1OC2=C(O1)C=NO2
|
c1noc2c1OCO2
| false
|
C1CC2CCCC2C1
|
c1noc2c1OCO2
| 113.072
| 22.626
| 0.4033
| 4
| 0
|
73,123
| 2.35658
| 1.75261
| 1.52228
| 1.5279
| 83.85
| -0.2229
| 0.0807
| 0.3036
| 1,029.1179
| 0.196525
| -367.186557
| -367.178749
| -367.177805
| -367.218256
| 32.345
|
CC12CCC1CN1CC21
|
CC12CCC1CN1CC12
| false
|
CC12CCC1CC1CC12
|
C1CC2C1CN1CC21
| 123.199
| 36.192
| 1.1005
| 1
| 0
|
80,897
| 2.61593
| 1.78983
| 1.50499
| 2.3935
| 66.09
| -0.2545
| 0.06
| 0.3145
| 924.1427
| 0.136176
| -458.902506
| -458.89518
| -458.894236
| -458.933672
| 30.166
|
OC1C2CC1(O)C1OC21
|
OC1C2CC1(O)C1OC21
| true
|
CC1C2CC1(C)C1CC21
|
C1C2CC1C1OC21
| 128.127
| 27.7246
| -1.1207
| 3
| 2
|
44,485
| 3.85612
| 1.60127
| 1.46657
| 2.7658
| 67
| -0.245
| 0.0222
| 0.2672
| 894.1626
| 0.127774
| -437.900588
| -437.894385
| -437.893441
| -437.931054
| 25.74
|
O=C1NC2C3CC1C2O3
|
O=C1NC2C3CC1C2O3
| true
|
CC1CC2C3CC1C2C3
|
O=C1NC2C3CC1C2O3
| 125.127
| 28.6987
| -0.7279
| 2
| 1
|
53,964
| 3.01899
| 1.04015
| 0.94121
| 4.0022
| 79.21
| -0.2584
| -0.028
| 0.2304
| 1,322.1907
| 0.167362
| -403.196033
| -403.185404
| -403.18446
| -403.231826
| 38.071
|
CC(=O)C(C)(C)CC#N
|
CC(=O)C(C)(C)CC#N
| true
|
CCCC(C)(C)C(C)C
| 125.171
| 34.692
| 1.51528
| 2
| 0
|
|
82,335
| 2.19476
| 1.64461
| 1.30594
| 0.7497
| 86.75
| -0.2556
| 0.0513
| 0.3069
| 1,100.6599
| 0.183068
| -349.926648
| -349.918023
| -349.917079
| -349.95938
| 34.394
|
CC1C2CC2CC1C#C
|
C#CC1CC2CC2C1C
| false
|
CCC1CC2CC2C1C
|
C1CC2CC2C1
| 120.195
| 37.701
| 1.9117
| 0
| 0
|
5,468
| 3.73955
| 1.93735
| 1.27619
| 2.4837
| 67.64
| -0.1999
| -0.0041
| 0.1957
| 867.9085
| 0.08471
| -377.532031
| -377.525115
| -377.52417
| -377.562939
| 26.105
|
OC1=C(NC=N1)C#C
|
C#Cc1[nH]cnc1O
| false
|
CCC1CCCC1C
|
c1c[nH]cn1
| 108.1
| 28.1875
| 0.0966
| 2
| 2
|
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