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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
46,544
| 3.82578
| 1.12257
| 1.0306
| 3.854
| 79.52
| -0.2358
| 0.0356
| 0.2714
| 1,223.1791
| 0.173124
| -403.195105
| -403.18709
| -403.186146
| -403.227795
| 31.608
|
O=C1CCC2(CCC2)N1
|
O=C1CCC2(CCC2)N1
| true
|
CC1CCC2(CCC2)C1
|
O=C1CCC2(CCC2)N1
| 125.171
| 33.9587
| 0.8191
| 1
| 1
|
112,284
| 2.73708
| 1.10864
| 0.8602
| 4.5257
| 68.95
| -0.2565
| 0.0241
| 0.2807
| 1,322.6053
| 0.147304
| -476.229496
| -476.220119
| -476.219174
| -476.264172
| 33.724
|
OCC1NC(=O)C1CO
|
O=C1NC(CO)C1CO
| false
|
CCC1CC(C)C1CC
|
O=C1CCN1
| 131.131
| 29.5923
| -1.9144
| 3
| 3
|
22,811
| 2.27639
| 1.55499
| 0.95257
| 1.1495
| 80.89
| -0.2259
| -0.0278
| 0.1981
| 1,211.6549
| 0.147384
| -439.056743
| -439.048095
| -439.047151
| -439.089952
| 32.558
|
CC1=CCOCC1=NO
|
CC1=CCOCC1=NO
| true
|
CCC1CCCCC1C
|
N=C1C=CCOC1
| 127.143
| 33.7975
| 0.7931
| 3
| 1
|
33,303
| 6.29961
| 0.7212
| 0.68763
| 5.2501
| 85.41
| -0.2669
| -0.0563
| 0.2106
| 1,560.8868
| 0.100525
| -399.495291
| -399.487481
| -399.486537
| -399.528308
| 28.505
|
N#CC#CC12CCC1O2
|
N#CC#CC12CCC1O2
| true
|
CCCCC12CCC1C2
|
C1CC2OC12
| 119.123
| 30.227
| 0.44478
| 2
| 0
|
73,257
| 2.508
| 1.67171
| 1.28487
| 1.9287
| 83.17
| -0.2376
| 0.0155
| 0.2532
| 1,080.0442
| 0.18411
| -387.094618
| -387.086507
| -387.085563
| -387.127031
| 32.341
|
CC12OCC1CCC=C2
|
CC12C=CCCC1CO2
| false
|
CC12CCCCC1CC2
|
C1=CC2OCC2CC1
| 124.183
| 36.221
| 1.7415
| 1
| 0
|
55,277
| 2.46294
| 1.37348
| 1.11059
| 1.3045
| 71.67
| -0.2397
| -0.0205
| 0.2191
| 1,166.8581
| 0.155397
| -460.163784
| -460.15387
| -460.152926
| -460.19899
| 35.802
|
CC(=O)C1OCC1(C)O
|
CC(=O)C1OCC1(C)O
| true
|
CC(C)C1CCC1(C)C
|
C1COC1
| 130.143
| 31.0448
| -0.2748
| 3
| 1
|
29,613
| 2.99048
| 1.30171
| 0.9104
| 3.6053
| 75.01
| -0.1947
| 0.0198
| 0.2146
| 1,217.0527
| 0.126354
| -434.083748
| -434.07541
| -434.074465
| -434.116891
| 31.084
|
NC1=COC=C1NC=N
|
N=CNc1cocc1N
| false
|
CCCC1CCCC1C
|
c1ccoc1
| 125.131
| 35.5268
| 0.88077
| 3
| 3
|
57,911
| 3.06037
| 1.00261
| 0.91662
| 3.7504
| 84.7
| -0.2324
| 0.0313
| 0.2638
| 1,425.1698
| 0.193382
| -404.374784
| -404.364408
| -404.363464
| -404.412625
| 36.267
|
CC(C)C(=O)N1CCC1
|
CC(C)C(=O)N1CCC1
| true
|
CC(C)C(C)C1CCC1
|
C1CNC1
| 127.187
| 36.035
| 0.8747
| 1
| 0
|
101,036
| 2.34122
| 1.18686
| 1.0194
| 1.6899
| 82.54
| -0.2443
| 0.0847
| 0.329
| 1,342.3303
| 0.202327
| -425.392166
| -425.381261
| -425.380317
| -425.428341
| 39.377
|
COC(C)C1(CC1)OC
|
COC(C)C1(OC)CC1
| false
|
CCC(C)C1(CC)CC1
|
C1CC1
| 130.187
| 35.445
| 1.2003
| 2
| 0
|
22,117
| 3.75336
| 0.71624
| 0.65182
| 2.6261
| 75.97
| -0.2352
| 0.0204
| 0.2556
| 1,718.7129
| 0.16756
| -477.378229
| -477.367246
| -477.366302
| -477.415549
| 38.789
|
CC(CC(O)CO)=NO
|
CC(CC(O)CO)=NO
| true
|
CCC(C)CC(C)CC
| 133.147
| 32.6051
| -0.4202
| 4
| 3
|
|
67,373
| 2.26561
| 1.98408
| 1.93759
| 0.7523
| 71.35
| -0.2354
| -0.0006
| 0.2348
| 868.5381
| 0.137438
| -421.794575
| -421.787816
| -421.786871
| -421.82524
| 28.098
|
OC12C3CC1C=CC2O3
|
OC12C3C=CC1OC2C3
| false
|
CC12C3CCC1CC2C3
|
C1=CC2OC3CC1C23
| 124.139
| 30.8578
| 0.0746
| 2
| 1
|
2,563
| 3.8377
| 2.64831
| 1.74746
| 3.7521
| 49.18
| -0.3402
| -0.0566
| 0.2836
| 659.7904
| 0.05428
| -338.214346
| -338.208157
| -338.207212
| -338.244541
| 21.125
|
N#CC1(CO1)C#N
|
N#CC1(C#N)CO1
| false
|
CCC1(CC)CC1
|
C1CO1
| 94.073
| 19.909
| -0.19744
| 3
| 0
|
88,415
| 2.18042
| 1.19113
| 0.9189
| 2.011
| 69.82
| -0.258
| -0.051
| 0.207
| 1,301.801
| 0.131432
| -458.954743
| -458.944953
| -458.944009
| -458.991774
| 33.118
|
CC1OC1C(C=O)C=O
|
CC1OC1C(C=O)C=O
| true
|
CCC(CC)C1CC1C
|
C1CO1
| 128.127
| 29.953
| -0.2123
| 3
| 0
|
2,815
| 4.19866
| 2.33606
| 1.63979
| 6.6794
| 52.54
| -0.3126
| -0.0258
| 0.2868
| 696.8575
| 0.067524
| -318.340705
| -318.33449
| -318.333546
| -318.371098
| 21.41
|
N#CC1NC1C#N
|
N#CC1NC1C#N
| true
|
CCC1CC1CC
|
C1CN1
| 93.089
| 21.9377
| -0.62604
| 3
| 1
|
111,256
| 3.14593
| 1.24909
| 0.99605
| 4.5383
| 72.75
| -0.2385
| -0.026
| 0.2125
| 1,206.9477
| 0.146472
| -439.052725
| -439.043699
| -439.042754
| -439.086588
| 33.157
|
CC12NC1C(CO)C2=O
|
CC12NC1C(CO)C2=O
| true
|
CCC1C(C)C2(C)CC12
|
O=C1CC2NC12
| 127.143
| 30.9115
| -1.0919
| 3
| 2
|
69,379
| 3.59191
| 1.11983
| 1.01569
| 2.5675
| 75.59
| -0.2506
| 0.0831
| 0.3337
| 1,222.6655
| 0.158495
| -422.964389
| -422.956075
| -422.955131
| -422.997462
| 32.113
|
OC12CC1C(C2)C1CO1
|
OC12CC(C3CO3)C1C2
| false
|
CC12CC(C3CC3)C1C2
|
C1OC1C1CC2CC21
| 126.155
| 30.9038
| 0.1561
| 2
| 1
|
108,610
| 2.9697
| 1.22859
| 0.88597
| 5.8902
| 82.82
| -0.2001
| 0.0059
| 0.206
| 1,306.1434
| 0.159431
| -419.264553
| -419.254796
| -419.253852
| -419.299375
| 34.776
|
CNC1=C(C)C(=O)NC1
|
CNC1=C(C)C(=O)NC1
| true
|
CCC1CCC(C)C1C
|
O=C1C=CCN1
| 126.159
| 34.7694
| -0.3904
| 2
| 2
|
82,724
| 2.67993
| 1.86436
| 1.36991
| 3.2834
| 74.78
| -0.2385
| -0.0252
| 0.2133
| 969.6635
| 0.149164
| -401.930749
| -401.923479
| -401.922535
| -401.962276
| 28.965
|
CC1C2CN3C2C3C1=O
|
CC1C(=O)C2C3C1CN23
| false
|
CC1C(C)C2C3CC1C32
|
O=C1CC2CN3C1C23
| 123.155
| 31.943
| -0.1122
| 2
| 0
|
79,357
| 2.69726
| 1.77221
| 1.57425
| 2.3704
| 76.65
| -0.22
| 0.0694
| 0.2894
| 952.9723
| 0.174835
| -403.143512
| -403.136322
| -403.135378
| -403.174793
| 29.634
|
OC1C2C3CC1CCN23
|
OC1C2CCN3C(C2)C13
| false
|
CC1C2CCC3C(C2)C13
|
C1CN2C3CC1CC32
| 125.171
| 33.0128
| -0.1763
| 2
| 1
|
14,789
| 11.36488
| 0.48278
| 0.47256
| 1.3122
| 83.35
| -0.2612
| 0.0815
| 0.3427
| 2,365.6253
| 0.221952
| -351.414823
| -351.403926
| -351.402982
| -351.451614
| 37.867
|
CCCCCCCO
|
CCCCCCCO
| true
|
CCCCCCCC
| 116.204
| 35.8448
| 1.9491
| 1
| 1
|
|
71,011
| 3.56469
| 1.39187
| 1.25513
| 0.1106
| 90.26
| -0.2559
| 0.0889
| 0.3448
| 1,122.3415
| 0.208141
| -351.120699
| -351.113017
| -351.112073
| -351.152036
| 32.982
|
CC12CC3(CCC3C1)C2
|
CC12CC3CCC3(C1)C2
| false
|
CC12CC3CCC3(C1)C2
|
C1CC23CC(CC12)C3
| 122.211
| 37.115
| 2.5866
| 0
| 0
|
8,958
| 4.36316
| 1.06506
| 0.89774
| 0.0012
| 60.47
| -0.2583
| 0.0546
| 0.3129
| 1,246.9468
| 0.152196
| -459.195407
| -459.186015
| -459.18507
| -459.229536
| 34.069
|
OCC(O)C(O)CO
|
OCC(O)C(O)CO
| true
|
CCC(C)C(C)CC
| 122.12
| 26.1852
| -2.3072
| 4
| 4
|
|
6,595
| 6.1086
| 1.31296
| 1.31128
| 1.2893
| 72.77
| -0.2504
| 0.0456
| 0.2961
| 960.2791
| 0.129656
| -346.523813
| -346.51649
| -346.515545
| -346.554874
| 29.145
|
OC12CC(C1)(C2)C#C
|
C#CC12CC(O)(C1)C2
| false
|
CCC12CC(C)(C1)C2
|
C1C2CC1C2
| 108.14
| 30.0668
| 0.5346
| 1
| 1
|
128,849
| 5.85583
| 0.67653
| 0.65123
| 3.6438
| 71.03
| -0.2688
| -0.0449
| 0.2238
| 1,695.9638
| 0.135153
| -455.093648
| -455.084825
| -455.08388
| -455.129062
| 30.164
|
COCCC1=NON=C1
|
COCCc1cnon1
| false
|
CCCCC1CCCC1
|
c1cnon1
| 128.131
| 29.878
| 0.2585
| 4
| 0
|
74,981
| 2.74662
| 1.37231
| 1.14295
| 1.0633
| 84.46
| -0.226
| 0.0307
| 0.2567
| 1,180.7342
| 0.182485
| -387.101384
| -387.092681
| -387.091737
| -387.134859
| 34.162
|
CC1=CC2CCC2(O)C1
|
CC1=CC2CCC2(O)C1
| true
|
CC1CC2CCC2(C)C1
|
C1=CC2CCC2C1
| 124.183
| 36.0478
| 1.4775
| 1
| 1
|
54,538
| 3.11311
| 1.3625
| 1.11949
| 14.3027
| 72.65
| -0.1691
| -0.0175
| 0.1516
| 1,102.8309
| 0.150391
| -439.047551
| -439.03971
| -439.038765
| -439.080286
| 30.028
|
[O-]C(=O)C12CC1[NH2+]CC2
|
O=C([O-])C12CC[NH2+]C1C2
| false
|
CC(C)C12CCCC1C2
|
C1CC2CC2[NH2+]1
| 127.143
| 27.2544
| -2.5379
| 2
| 1
|
50,742
| 2.49988
| 1.52669
| 1.00692
| 4.0694
| 66.31
| -0.2482
| -0.0352
| 0.213
| 1,126.682
| 0.124569
| -475.052284
| -475.044254
| -475.04331
| -475.085434
| 29.245
|
O=CC1NCCOC1=O
|
O=CC1NCCOC1=O
| true
|
CCC1CCCCC1C
|
O=C1CNCCO1
| 129.115
| 28.8137
| -1.2997
| 4
| 1
|
24,202
| 4.13322
| 1.58101
| 1.37806
| 0.9745
| 74.33
| -0.1979
| 0.0109
| 0.2088
| 929.7207
| 0.128599
| -400.70141
| -400.695369
| -400.694425
| -400.73183
| 25.03
|
C1C2NC1C1=C2OC=C1
|
c1cc2c(o1)C1CC2N1
| false
|
C1CC2C3CC(C3)C2C1
|
c1cc2c(o1)C1CC2N1
| 121.139
| 31.9427
| 1.3687
| 2
| 1
|
38,439
| 4.11386
| 1.34803
| 1.2349
| 0.5473
| 68.41
| -0.2442
| 0.0139
| 0.2581
| 1,006.3866
| 0.125466
| -437.853673
| -437.846708
| -437.845764
| -437.885457
| 26.791
|
C1C2OC2C11COC=N1
|
C1=NC2(CO1)CC1OC12
| false
|
C1CCC2(C1)CC1CC12
|
C1=NC2(CO1)CC1OC12
| 125.127
| 30.453
| -0.0452
| 3
| 0
|
40,551
| 3.78421
| 1.19596
| 1.0258
| 2.9768
| 78.79
| -0.2279
| 0.0046
| 0.2325
| 1,187.5399
| 0.14904
| -401.905018
| -401.897494
| -401.89655
| -401.937407
| 29.264
|
C1NC1C1=CCC2OC12
|
C1=C(C2CN2)C2OC2C1
| false
|
C1CC1C1CCC2CC21
|
C1=C(C2CN2)C2OC2C1
| 123.155
| 33.1517
| 0.0557
| 2
| 1
|
126,704
| 2.00761
| 1.8727
| 1.05271
| 5.7788
| 69.86
| -0.246
| 0.0038
| 0.2498
| 1,135.4609
| 0.135481
| -455.184271
| -455.175427
| -455.174483
| -455.218671
| 31.522
|
CCN1C(=O)ON=C1C
|
CCn1c(C)noc1=O
| false
|
CCC1C(C)CCC1C
|
O=c1[nH]cno1
| 128.131
| 31.174
| 0.16462
| 4
| 0
|
2,840
| 3.36305
| 2.53276
| 1.64212
| 3.8026
| 57.86
| -0.2777
| 0.021
| 0.2987
| 748.022
| 0.113745
| -324.573883
| -324.566773
| -324.565829
| -324.605272
| 25.397
|
OCC1CC1C#N
|
N#CC1CC1CO
| false
|
CCC1CC1CC
|
C1CC1
| 97.117
| 24.2958
| 0.13838
| 2
| 1
|
114,114
| 4.35801
| 0.89273
| 0.83496
| 2.6501
| 79.91
| -0.2437
| 0.0799
| 0.3236
| 1,483.2098
| 0.18028
| -424.182539
| -424.172908
| -424.171964
| -424.217376
| 35.191
|
CCC12CC(OC)C1O2
|
CCC12CC(OC)C1O2
| true
|
CCC1CC2(CC)CC12
|
C1CC2OC12
| 128.171
| 33.309
| 0.9527
| 2
| 0
|
77,254
| 2.62201
| 0.96372
| 0.87597
| 3.1195
| 84.07
| -0.2281
| -0.0199
| 0.2082
| 1,460.8639
| 0.189677
| -404.335127
| -404.324135
| -404.32319
| -404.371872
| 39.059
|
CC1N(CC=O)C1(C)C
|
CC1N(CC=O)C1(C)C
| true
|
CCCC1C(C)C1(C)C
|
C1CN1
| 127.187
| 36.311
| 0.668
| 2
| 0
|
11,081
| 2.51897
| 2.10136
| 2.00763
| 1.7137
| 74.24
| -0.2354
| 0.0775
| 0.3129
| 872.3359
| 0.175943
| -348.987352
| -348.979044
| -348.9781
| -349.019708
| 31.673
|
CC12CCC1(C)OC2
|
CC12CCC1(C)OC2
| true
|
CC12CCC1(C)CC2
|
C1CC2OCC12
| 112.172
| 31.698
| 1.5754
| 1
| 0
|
111,237
| 2.58163
| 1.30296
| 1.26795
| 1.7574
| 83.58
| -0.2338
| 0.0778
| 0.3116
| 1,187.972
| 0.208314
| -388.289577
| -388.281063
| -388.280119
| -388.322766
| 33.467
|
CCC1C2CCCC1O2
|
CCC1C2CCCC1O2
| true
|
CCC1C2CCCC1C2
|
C1CC2CC(C1)O2
| 126.199
| 36.293
| 1.9639
| 1
| 0
|
80,277
| 2.58001
| 1.60673
| 1.3253
| 3.4484
| 69.51
| -0.2243
| 0.0493
| 0.2736
| 1,020.898
| 0.135758
| -455.140467
| -455.131986
| -455.131042
| -455.173286
| 32.112
|
CC12NC(=N)OC1C2O
|
CC12NC(=N)OC1C2O
| true
|
CC1CC2C(C)C2(C)C1
|
N=C1NC2CC2O1
| 128.131
| 30.1472
| -0.95723
| 3
| 3
|
54,257
| 2.30376
| 1.37749
| 1.336
| 2.0325
| 77.93
| -0.2272
| -0.0116
| 0.2156
| 1,140.389
| 0.180765
| -424.263578
| -424.253843
| -424.252899
| -424.298835
| 35.628
|
CC(=O)C1(C)CCCO1
|
CC(=O)C1(C)CCCO1
| true
|
CC(C)C1(C)CCCC1
|
C1CCOC1
| 128.171
| 34.272
| 1.1445
| 2
| 0
|
114,486
| 3.29159
| 1.25829
| 1.11476
| 1.7587
| 70.76
| -0.2443
| 0.0182
| 0.2625
| 1,123.2526
| 0.149175
| -439.078255
| -439.070291
| -439.069347
| -439.111644
| 29.681
|
OCC1CC2N=COC12
|
OCC1CC2N=COC12
| true
|
CCC1CC2CCCC12
|
C1=NC2CCC2O1
| 127.143
| 32.3458
| -0.2057
| 3
| 1
|
82,242
| 2.5678
| 1.88374
| 1.40194
| 3.0079
| 73.06
| -0.239
| 0.0612
| 0.3002
| 978.1093
| 0.160818
| -422.995971
| -422.988552
| -422.987607
| -423.027696
| 29.36
|
CC1C2OC2C2OCC12
|
CC1C2COC2C2OC12
| false
|
CC1C2CCC2C2CC12
|
C1OC2C1CC1OC12
| 126.155
| 31.055
| 0.4185
| 2
| 0
|
10,091
| 3.09846
| 1.34385
| 0.98965
| 2.4199
| 68.36
| -0.2701
| -0.0093
| 0.2608
| 1,181.1898
| 0.138906
| -401.028008
| -401.018507
| -401.017563
| -401.063125
| 31.884
|
CCC(OC=O)=NC
|
CCC(=NC)OC=O
| false
|
CCCC(CC)CC
| 115.132
| 30.799
| 0.5977
| 3
| 0
|
|
75,648
| 2.86909
| 1.60281
| 1.28584
| 2.6141
| 73.8
| -0.2374
| -0.0312
| 0.2061
| 1,001.6348
| 0.13561
| -421.719351
| -421.711826
| -421.710882
| -421.751371
| 29.442
|
OC1C(=O)C2C3CC12C3
|
O=C1C(O)C23CC(C2)C13
| false
|
CC1C(C)C23CC(C2)C13
|
O=C1CC23CC(C2)C13
| 124.139
| 29.6608
| -0.0438
| 2
| 1
|
124,952
| 3.00177
| 1.25587
| 0.95792
| 3.4676
| 79.52
| -0.2305
| -0.0034
| 0.2271
| 1,241.9289
| 0.147832
| -401.940685
| -401.932267
| -401.931323
| -401.974731
| 30.821
|
CC1=C(C=NO1)C1CC1
|
Cc1oncc1C1CC1
| false
|
CC1CCCC1C1CC1
|
c1nocc1C1CC1
| 123.155
| 33.215
| 1.86042
| 2
| 0
|
94,176
| 2.4117
| 1.29717
| 1.15279
| 2.4395
| 78.4
| -0.2442
| -0.0179
| 0.2263
| 1,212.0333
| 0.179178
| -424.234374
| -424.224032
| -424.223087
| -424.270262
| 37.044
|
CC1OCC1(C)C(C)=O
|
CC(=O)C1(C)COC1C
| false
|
CC(C)C1(C)CCC1C
|
C1COC1
| 128.171
| 34.202
| 1.0004
| 2
| 0
|
12,664
| 3.36747
| 1.86047
| 1.37487
| 3.4788
| 65.24
| -0.2572
| 0.0268
| 0.284
| 910.6747
| 0.142848
| -401.017452
| -401.009505
| -401.008561
| -401.049642
| 29.487
|
CC1C(O)COC1=N
|
CC1C(=N)OCC1O
| false
|
CC1CCC(C)C1C
|
N=C1CCCO1
| 115.132
| 28.8495
| -0.00913
| 3
| 2
|
53,601
| 4.42608
| 0.74923
| 0.68579
| 0.2687
| 92.41
| -0.2321
| 0.0306
| 0.2627
| 1,706.6695
| 0.182363
| -349.94944
| -349.939768
| -349.938824
| -349.985735
| 34.739
|
CC#CCC1CC=CC1
|
CC#CCC1CC=CC1
| true
|
CCCCC1CCCC1
|
C1=CCCC1
| 120.195
| 39.931
| 2.366
| 0
| 0
|
101,674
| 2.87159
| 0.69771
| 0.6483
| 1.3006
| 93.2
| -0.2615
| 0.0715
| 0.333
| 1,954.3558
| 0.249306
| -390.708611
| -390.69641
| -390.695466
| -390.74697
| 44.114
|
CCC(C)CC(O)CC
|
CCC(C)CC(O)CC
| true
|
CCC(C)CC(C)CC
| 130.231
| 40.3698
| 2.1935
| 1
| 1
|
|
130,170
| 3.50339
| 1.61209
| 1.1065
| 3.118
| 73.73
| -0.1827
| 0.0375
| 0.2202
| 1,020.3128
| 0.116803
| -413.011174
| -413.003887
| -413.002942
| -413.042392
| 28.895
|
NC1=NNC2=C1C=CN2
|
Nc1n[nH]c2[nH]ccc12
| false
|
CC1CCC2CCCC12
|
c1cc2cn[nH]c2[nH]1
| 122.131
| 34.8568
| 0.4732
| 2
| 3
|
31,783
| 3.01331
| 1.28251
| 0.96484
| 0.1203
| 80.03
| -0.1696
| 0.0621
| 0.2317
| 1,241.229
| 0.159216
| -419.226342
| -419.216617
| -419.215672
| -419.261152
| 35.204
|
CNC1=CC=C(O)N1C
|
CNc1ccc(O)n1C
| false
|
CCC1CCC(C)C1C
|
c1cc[nH]c1
| 126.159
| 36.6245
| 0.7724
| 3
| 2
|
61,995
| 4.06037
| 0.79477
| 0.7654
| 7.1263
| 73.19
| -0.2425
| 0.0134
| 0.256
| 1,499.7627
| 0.146495
| -435.301949
| -435.291668
| -435.290724
| -435.338374
| 36.046
|
CC(NCC(N)=O)C#N
|
CC(C#N)NCC(N)=O
| false
|
CCC(C)CCC(C)C
| 127.147
| 32.2721
| -1.02662
| 3
| 2
|
|
39,496
| 2.32585
| 1.67965
| 1.16584
| 1.0019
| 82
| -0.2169
| 0.0866
| 0.3035
| 1,127.8139
| 0.196911
| -404.306495
| -404.298366
| -404.297421
| -404.338909
| 32.592
|
C1C2CCCOCCN12
|
C1COCCN2CC2C1
| false
|
C1CCCC2CC2CC1
|
C1COCCN2CC2C1
| 127.187
| 35.414
| 0.481
| 2
| 0
|
1,312
| 3.16662
| 2.52504
| 2.07045
| 1.2635
| 67.09
| -0.2523
| 0.0773
| 0.3296
| 763.2153
| 0.170361
| -310.915408
| -310.907317
| -310.906373
| -310.946841
| 30.74
|
CC1(C)CCC1O
|
CC1(C)CCC1O
| true
|
CC1CCC1(C)C
|
C1CCC1
| 100.161
| 29.0218
| 1.1673
| 1
| 1
|
41,081
| 3.25275
| 1.80474
| 1.61999
| 1.6791
| 79.15
| -0.2362
| 0.0687
| 0.3049
| 905.2538
| 0.161521
| -385.776933
| -385.770643
| -385.769699
| -385.80712
| 27.587
|
C1CC23C4CC(C12)C3O4
|
C1C2C3CCC34C1OC24
| false
|
C1C2C3CCC34C1CC24
|
C1C2C3CCC34C1OC24
| 122.167
| 31.925
| 1.1837
| 1
| 0
|
65,671
| 3.77892
| 1.09564
| 0.98061
| 4.1474
| 69.17
| -0.246
| -0.0152
| 0.2308
| 1,202.5894
| 0.133024
| -458.890326
| -458.881922
| -458.880978
| -458.923813
| 31.447
|
OC1(CC=O)C2CC1O2
|
O=CCC1(O)C2CC1O2
| false
|
CCCC1(C)C2CC1C2
|
C1C2CC1O2
| 128.127
| 28.9088
| -0.5224
| 3
| 1
|
66,132
| 2.54455
| 1.53754
| 1.2827
| 2.8193
| 77.94
| -0.2368
| -0.0262
| 0.2106
| 1,074.752
| 0.17122
| -403.143261
| -403.134823
| -403.133879
| -403.176207
| 32.572
|
CC1(CCN2CC12)C=O
|
CC1(C=O)CCN2CC21
| false
|
CCC1(C)CCC2CC21
|
C1CC2CN2C1
| 125.171
| 34.149
| 0.2795
| 2
| 0
|
130,458
| 3.50437
| 1.16304
| 0.92103
| 3.1688
| 72.44
| -0.2026
| 0.0154
| 0.2181
| 1,242.8142
| 0.138165
| -451.316956
| -451.308742
| -451.307798
| -451.350304
| 30.184
|
[NH3+]CCN=C1[N-]N=CO1
|
[NH3+]CCN=c1[n-]nco1
| false
|
CCCCC1CCCC1
|
N=c1[n-]nco1
| 128.135
| 28.0081
| -2.2256
| 3
| 1
|
85,421
| 2.18778
| 1.51581
| 1.22272
| 4.4493
| 77.88
| -0.2582
| 0.0192
| 0.2775
| 1,151.9678
| 0.181533
| -424.294782
| -424.285578
| -424.284634
| -424.328157
| 35.742
|
CC1CC(=O)OC1(C)C
|
CC1CC(=O)OC1(C)C
| true
|
CC1CC(C)C(C)(C)C1
|
O=C1CCCO1
| 128.171
| 33.952
| 1.348
| 2
| 0
|
113,528
| 3.76333
| 0.98104
| 0.8726
| 1.3075
| 71.13
| -0.2591
| 0.0061
| 0.2651
| 1,319.1426
| 0.136377
| -455.104645
| -455.096143
| -455.095199
| -455.138372
| 31.165
|
OCC1NC11COC1=N
|
N=C1OCC12NC2CO
| false
|
CCC1CC12CCC2C
|
N=C1OCC12CN2
| 128.131
| 30.4192
| -1.30323
| 4
| 3
|
27,570
| 3.68835
| 1.21115
| 0.91691
| 4.2257
| 77.59
| -0.2766
| -0.0847
| 0.1918
| 1,193.5656
| 0.102486
| -395.802298
| -395.79458
| -395.793636
| -395.835453
| 27.393
|
CC1=CC(=NC=N1)C#N
|
Cc1cc(C#N)ncn1
| false
|
CCC1CCCC(C)C1
|
c1cncnc1
| 119.127
| 31.484
| 0.6567
| 3
| 0
|
15,736
| 2.952
| 1.74939
| 1.27033
| 4.7746
| 59.04
| -0.2767
| -0.0584
| 0.2183
| 926.7953
| 0.09387
| -398.595443
| -398.587689
| -398.586744
| -398.6287
| 26.438
|
O=C(CC#N)C1CO1
|
N#CCC(=O)C1CO1
| false
|
CCCC(C)C1CC1
|
C1CO1
| 111.1
| 24.977
| -0.13202
| 3
| 0
|
125,326
| 4.48122
| 1.02878
| 0.90181
| 4.4229
| 80.06
| -0.2401
| 0.0053
| 0.2454
| 1,324.2753
| 0.148278
| -398.119304
| -398.11086
| -398.109916
| -398.153864
| 30.595
|
CC1=CN(N=N1)C1CC1
|
Cc1cn(C2CC2)nn1
| false
|
CC1CCC(C2CC2)C1
|
c1cn(C2CC2)nn1
| 123.159
| 33.03
| 0.92142
| 3
| 0
|
228
| 4.2679
| 2.47516
| 2.46634
| 0.0414
| 66.63
| -0.3031
| 0.0748
| 0.378
| 704.4105
| 0.187572
| -236.917458
| -236.909222
| -236.908277
| -236.948672
| 30.906
|
CCC(C)(C)C
|
CCC(C)(C)C
| true
|
CCC(C)(C)C
| 86.178
| 29.746
| 2.4425
| 0
| 0
|
|
130,296
| 3.61506
| 1.68744
| 1.15159
| 2.3102
| 61.45
| -0.244
| -0.0143
| 0.2297
| 946.0298
| 0.08012
| -468.78663
| -468.780239
| -468.779295
| -468.81731
| 24.802
|
NC1=NOC2=C1N=CO2
|
Nc1noc2ocnc12
| false
|
CC1CCC2CCCC12
|
c1nc2cnoc2o1
| 125.087
| 28.4824
| 0.398
| 5
| 1
|
34,134
| 2.98912
| 1.71287
| 1.38443
| 1.9051
| 76.21
| -0.235
| -0.0202
| 0.2148
| 938.8869
| 0.111876
| -383.37356
| -383.366731
| -383.365787
| -383.404569
| 27.934
|
C#CC12OC3C1C=CC23
|
C#CC12OC3C1C=CC32
| false
|
CCC12CC3C1CCC32
|
C1=CC2C3OC2C13
| 118.135
| 32.557
| 0.573
| 1
| 0
|
131,194
| 3.57518
| 1.63279
| 1.12868
| 3.6372
| 70.97
| -0.2205
| -0.033
| 0.1875
| 991.1543
| 0.103634
| -432.868734
| -432.862191
| -432.861247
| -432.899574
| 25.72
|
OC1=C2CC=CN2N=N1
|
Oc1nnn2c1CC=C2
| false
|
CC1CCC2CCCC12
|
C1=Cn2nncc2C1
| 123.115
| 30.7208
| 0.0105
| 4
| 1
|
83,814
| 2.0672
| 1.62235
| 1.33099
| 0.2145
| 91.24
| -0.225
| 0.0241
| 0.2491
| 1,150.9373
| 0.207029
| -351.167401
| -351.158439
| -351.157495
| -351.200383
| 35.533
|
CC1C2CCC=CC12C
|
CC1C2CCC=CC12C
| true
|
CC1C2CCCCC12C
|
C1=CC2CC2CC1
| 122.211
| 39.135
| 2.6086
| 0
| 0
|
120,708
| 2.60114
| 1.17698
| 0.91393
| 6.5688
| 73.54
| -0.239
| 0.0211
| 0.2602
| 1,309.9033
| 0.160197
| -456.346054
| -456.337085
| -456.336141
| -456.380193
| 32.787
|
C[NH2+]CC1NC1C([O-])=O
|
C[NH2+]CC1NC1C(=O)[O-]
| false
|
CCCC1CC1C(C)C
|
C1CN1
| 130.147
| 28.4351
| -3.7301
| 3
| 2
|
26,223
| 3.32697
| 1.05388
| 0.97042
| 1.9745
| 79.14
| -0.1991
| 0.0328
| 0.2319
| 1,315.5295
| 0.159756
| -419.257174
| -419.247988
| -419.247044
| -419.29125
| 34.184
|
CC(C)C1=CN=C(N)O1
|
CC(C)c1cnc(N)o1
| false
|
CC1CCC(C(C)C)C1
|
c1cocn1
| 126.159
| 35.0044
| 1.3802
| 3
| 1
|
19,602
| 4.69042
| 1.87137
| 1.61037
| 4.375
| 64.2
| -0.247
| 0.0031
| 0.25
| 809.6109
| 0.119207
| -362.621432
| -362.614945
| -362.614
| -362.651882
| 25.153
|
CC1C2C3C1C(=O)N23
|
CC1C2C(=O)N3C1C23
| false
|
CC1C2C(C)C3C1C23
|
O=C1C2CC3C2N13
| 109.128
| 27.076
| -0.1547
| 1
| 0
|
46,128
| 3.69962
| 1.00774
| 0.82407
| 4.8845
| 70.94
| -0.265
| 0.0393
| 0.3043
| 1,333.0788
| 0.124454
| -437.903215
| -437.894829
| -437.893884
| -437.93693
| 30.687
|
O=C1NCC(CC#C)O1
|
C#CCC1CNC(=O)O1
| false
|
CCCC1CCC(C)C1
|
O=C1NCCO1
| 125.127
| 31.7217
| 0.1181
| 2
| 1
|
122,797
| 4.03612
| 0.65756
| 0.57742
| 4.5383
| 77.56
| -0.235
| -0.0647
| 0.1703
| 1,880.8205
| 0.157468
| -456.341991
| -456.331686
| -456.330741
| -456.37877
| 35.267
|
COCCNC(=N)C=O
|
COCCNC(=N)C=O
| true
|
CCCCCC(C)CC
| 130.147
| 33.6694
| -0.60143
| 3
| 2
|
|
19,343
| 4.19665
| 1.83741
| 1.53084
| 2.8675
| 66.78
| -0.2225
| -0.0176
| 0.2049
| 828.4938
| 0.118864
| -362.586934
| -362.580378
| -362.579434
| -362.617577
| 25.626
|
O=CC12CC1C1NC21
|
O=CC12CC1C1NC12
| false
|
CCC12CC1C1CC12
|
C1C2C1C1NC21
| 109.128
| 27.3157
| -0.4544
| 2
| 1
|
95,254
| 2.53716
| 1.69256
| 1.32291
| 0.2392
| 87.9
| -0.2426
| 0.0828
| 0.3253
| 1,089.2508
| 0.209475
| -351.147351
| -351.139677
| -351.138732
| -351.179032
| 32.261
|
CC1CCC2CC3C2C13
|
CC1CCC2CC3C1C23
| false
|
CC1CCC2CC3C1C23
|
C1CC2CC3C(C1)C23
| 122.211
| 36.975
| 2.2984
| 0
| 0
|
86,712
| 2.98155
| 1.25547
| 0.9739
| 4.1716
| 80.96
| -0.2257
| 0.0331
| 0.2588
| 1,244.2616
| 0.172168
| -403.174453
| -403.165985
| -403.165041
| -403.207905
| 32.218
|
CC1CN(C=O)C2CC12
|
CC1CN(C=O)C2CC12
| true
|
CCC1CC(C)C2CC12
|
C1CC2CC2N1
| 125.171
| 33.829
| 0.483
| 1
| 0
|
17,832
| 4.2968
| 1.63896
| 1.46396
| 3.4383
| 65.74
| -0.2319
| -0.0126
| 0.2193
| 900.2696
| 0.129377
| -383.708911
| -383.701379
| -383.700435
| -383.741284
| 27.519
|
CC(=O)C1C2COC12
|
CC(=O)C1C2COC21
| false
|
CC(C)C1C2CCC21
|
C1OC2CC12
| 112.128
| 27.401
| 0.2202
| 2
| 0
|
110,987
| 2.48178
| 1.4052
| 1.19802
| 1.5525
| 82.45
| -0.2242
| 0.008
| 0.2323
| 1,154.0588
| 0.182734
| -387.053998
| -387.045345
| -387.044401
| -387.087041
| 34.192
|
CC12CC(C=C1)C2CO
|
CC12C=CC(C1)C2CO
| false
|
CCC1C2CCC1(C)C2
|
C1=CC2CC1C2
| 124.183
| 35.9298
| 1.1909
| 1
| 1
|
16,596
| 3.30585
| 1.65097
| 1.39097
| 1.5874
| 74.75
| -0.2421
| 0.0708
| 0.3129
| 994.352
| 0.176654
| -348.974811
| -348.966409
| -348.965465
| -349.007081
| 32.397
|
CC1C2C1C(O)C2C
|
CC1C(O)C2C(C)C12
| false
|
CC1C(C)C2C(C)C12
|
C1CC2CC12
| 112.172
| 31.3148
| 0.8791
| 1
| 1
|
45,893
| 2.45204
| 2.10612
| 1.2819
| 3.1236
| 66.16
| -0.2717
| -0.0151
| 0.2566
| 939.1169
| 0.11452
| -453.95394
| -453.946929
| -453.945985
| -453.98553
| 26.623
|
O=C1OC=NCC2CN12
|
O=C1OC=NCC2CN12
| true
|
CC1CCCCC2CC12
|
O=C1OC=NCC2CN12
| 126.115
| 30.334
| -0.1509
| 3
| 0
|
25,779
| 4.31103
| 1.04558
| 0.8465
| 2.435
| 81.07
| -0.2136
| -0.0168
| 0.1968
| 1,339.8458
| 0.136735
| -418.053982
| -418.045313
| -418.044369
| -418.087492
| 32.4
|
CC1=COC(=C1)C(N)=N
|
Cc1coc(C(=N)N)c1
| false
|
CC1CCC(C(C)C)C1
|
c1ccoc1
| 124.143
| 34.4611
| 0.87209
| 2
| 2
|
51,926
| 5.0992
| 0.53835
| 0.52994
| 4.037
| 85.46
| -0.2392
| 0.0253
| 0.2645
| 2,089.4882
| 0.146943
| -401.931566
| -401.921814
| -401.92087
| -401.969377
| 33.54
|
O=CNCC#CC1CC1
|
O=CNCC#CC1CC1
| true
|
CCCCCCC1CC1
|
C1CC1
| 123.155
| 34.5667
| 0.1458
| 1
| 1
|
63,077
| 2.25461
| 1.65547
| 1.30061
| 0.1424
| 91.14
| -0.2195
| 0.0242
| 0.2437
| 1,134.9354
| 0.205025
| -351.165657
| -351.156265
| -351.155321
| -351.198768
| 37.085
|
CC1(C)C2CC=CC12C
|
CC1(C)C2CC=CC21C
| false
|
CC1(C)C2CCCC21C
|
C1=CC2CC2C1
| 122.211
| 39.135
| 2.6086
| 0
| 0
|
130,544
| 3.70276
| 1.23919
| 0.92846
| 0.4792
| 66.57
| -0.2855
| -0.0916
| 0.1939
| 1,122.5035
| 0.0637
| -451.493135
| -451.485536
| -451.484592
| -451.525924
| 26.67
|
O=C(C#C)C1=CON=N1
|
C#CC(=O)c1conn1
| false
|
CCC(C)C1CCCC1
|
c1conn1
| 122.083
| 27.4615
| -0.1145
| 4
| 0
|
12,058
| 3.61533
| 1.89284
| 1.57969
| 2.9504
| 61.15
| -0.2507
| -0.0314
| 0.2193
| 823.7364
| 0.118164
| -399.755561
| -399.748412
| -399.747468
| -399.786933
| 27.141
|
OC1(CC2NC12)C=O
|
O=CC1(O)CC2NC21
| false
|
CCC1(C)CC2CC21
|
C1CC2NC12
| 113.116
| 26.3425
| -1.3395
| 3
| 2
|
112,509
| 2.25095
| 1.25938
| 1.08688
| 3.841
| 71.52
| -0.2677
| -0.006
| 0.2617
| 1,201.5349
| 0.146836
| -439.07299
| -439.063722
| -439.062778
| -439.10765
| 33.293
|
CC1C(CO)OC1C#N
|
CC1C(C#N)OC1CO
| false
|
CCC1CC(CC)C1C
|
C1COC1
| 127.143
| 30.5238
| -0.09422
| 3
| 1
|
72,512
| 2.76171
| 1.77482
| 1.74699
| 1.1708
| 79.06
| -0.2262
| -0.0034
| 0.2227
| 925.1715
| 0.160598
| -385.894397
| -385.887178
| -385.886234
| -385.925222
| 30.633
|
CC12OCC(C=C1)C=C2
|
CC12C=CC(C=C1)CO2
| false
|
CC12CCC(CC1)CC2
|
C1=CC2C=CC1CO2
| 122.167
| 36.127
| 1.5175
| 1
| 0
|
77,764
| 2.86419
| 1.51717
| 1.15122
| 4.1975
| 73.28
| -0.2474
| 0.0037
| 0.2511
| 1,077.7044
| 0.134749
| -421.764393
| -421.756582
| -421.755637
| -421.79649
| 30.32
|
CC1C2C(=O)C1C21CO1
|
CC1C2C(=O)C1C21CO1
| true
|
CC1C2C(C)C1C21CC1
|
O=C1C2CC1C21CO1
| 124.139
| 29.834
| 0.2202
| 2
| 0
|
98,900
| 4.09119
| 1.01484
| 0.92878
| 2.3998
| 64.84
| -0.2618
| 0.0045
| 0.2663
| 1,281.1423
| 0.135572
| -496.120432
| -496.111439
| -496.110495
| -496.156516
| 30.312
|
COC(=O)C1COCO1
|
COC(=O)C1COCO1
| true
|
CCC(C)C1CCCC1
|
C1COCO1
| 132.115
| 27.708
| -0.4677
| 4
| 0
|
24,853
| 2.48871
| 1.76853
| 1.08376
| 2.7552
| 75.14
| -0.2591
| -0.0975
| 0.1617
| 1,040.7754
| 0.103511
| -432.906798
| -432.899571
| -432.898627
| -432.939026
| 27.004
|
N=C1NC(=O)N=CC=C1
|
N=c1cccnc(=O)[nH]1
| false
|
CC1CCCCC(C)C1
|
N=c1cccnc(=O)[nH]1
| 123.115
| 30.7124
| -0.75063
| 3
| 2
|
112,677
| 3.00485
| 1.17143
| 0.94872
| 4.4809
| 72.88
| -0.2306
| 0.0581
| 0.2887
| 1,268.9216
| 0.160522
| -456.390201
| -456.38098
| -456.380036
| -456.424375
| 33.374
|
CN1CC(CO)NC1=O
|
CN1CC(CO)NC1=O
| true
|
CCC1CC(C)C(C)C1
|
O=C1NCCN1
| 130.147
| 32.0355
| -0.9977
| 2
| 2
|
25,834
| 3.82646
| 1.2802
| 0.96491
| 2.817
| 75.48
| -0.2458
| -0.0793
| 0.1665
| 1,154.892
| 0.113689
| -416.876822
| -416.869134
| -416.86819
| -416.909631
| 27.841
|
CC(=O)C1=CN=CC=N1
|
CC(=O)c1cnccn1
| false
|
CC(C)C1CCCCC1
|
c1cnccn1
| 122.127
| 32.0365
| 0.6792
| 3
| 0
|
52,904
| 2.03049
| 1.0404
| 0.7585
| 2.9559
| 86.06
| -0.2313
| -0.0183
| 0.213
| 1,544.3664
| 0.155907
| -385.865347
| -385.854993
| -385.854049
| -385.902709
| 35.688
|
CC#CC1(CC=O)CC1
|
CC#CC1(CC=O)CC1
| true
|
CCCC1(CCC)CC1
|
C1CC1
| 122.167
| 35.798
| 1.3789
| 1
| 0
|
67,626
| 2.3626
| 1.93221
| 1.59035
| 1.727
| 81.79
| -0.2145
| 0.0871
| 0.3016
| 980.5763
| 0.171701
| -365.972717
| -365.964907
| -365.963963
| -366.004442
| 31.433
|
CC12C3C4CC1C2(C)N34
|
CC12C3C4CC1C2(C)N43
| false
|
CC12C3C4CC1C2(C)C43
|
C1C2C3C2N2C1C32
| 121.183
| 34.034
| 0.8513
| 1
| 0
|
15,855
| 2.73092
| 2.07528
| 1.35494
| 6.4043
| 59.74
| -0.2697
| -0.0464
| 0.2234
| 873.744
| 0.093936
| -398.607356
| -398.599746
| -398.598802
| -398.639757
| 27.04
|
OC1CC(=O)C1C#N
|
N#CC1C(=O)CC1O
| false
|
CCC1C(C)CC1C
|
O=C1CCC1
| 111.1
| 24.7338
| -0.54012
| 3
| 1
|
128,670
| 7.16497
| 0.87889
| 0.78674
| 1.3236
| 80.2
| -0.2212
| -0.0191
| 0.2021
| 1,387.986
| 0.112611
| -416.790814
| -416.782362
| -416.781418
| -416.823941
| 30.861
|
COC1=NNC(=C1)C#C
|
C#Cc1cc(OC)n[nH]1
| false
|
CCC1CCC(CC)C1
|
c1cn[nH]c1
| 122.127
| 33.0747
| 0.3996
| 2
| 1
|
89,710
| 3.29082
| 1.00473
| 0.92759
| 2.1563
| 83.35
| -0.2298
| 0.0707
| 0.3005
| 1,379.5287
| 0.192149
| -404.318934
| -404.309036
| -404.308092
| -404.353491
| 37.718
|
CC1(C)NC11CC(O)C1
|
CC1(C)NC12CC(O)C2
| false
|
CC1CC2(C1)CC2(C)C
|
C1CC2(C1)CN2
| 127.187
| 35.1865
| 0.2617
| 2
| 2
|
69,260
| 2.53423
| 1.51619
| 1.14139
| 3.5137
| 79.65
| -0.2405
| -0.0196
| 0.2209
| 1,135.004
| 0.172523
| -403.166155
| -403.157912
| -403.156968
| -403.198735
| 32.403
|
CC12CCCC(=O)C1N2
|
CC12CCCC(=O)C1N2
| true
|
CC1CCCC2(C)CC12
|
O=C1CCCC2NC12
| 125.171
| 34.1867
| 0.4699
| 2
| 1
|
17,124
| 5.15844
| 1.32371
| 1.25504
| 3.4503
| 65.25
| -0.2496
| 0.0212
| 0.2708
| 983.7808
| 0.131886
| -379.912392
| -379.905131
| -379.904187
| -379.944337
| 27.039
|
O=C1CC(N1)C1CN1
|
O=C1CC(C2CN2)N1
| false
|
CC1CC(C2CC2)C1
|
O=C1CC(C2CN2)N1
| 112.132
| 28.3384
| -1.1533
| 2
| 2
|
104,422
| 3.0097
| 1.25366
| 1.1131
| 2.8687
| 75.82
| -0.2497
| 0.0179
| 0.2676
| 1,166.4171
| 0.17215
| -440.302429
| -440.29377
| -440.292825
| -440.335459
| 33.396
|
CC1(CO)CCOC=N1
|
CC1(CO)CCOC=N1
| true
|
CCC1(C)CCCCC1
|
C1=NCCCO1
| 129.159
| 34.5518
| 0.186
| 3
| 1
|
10,477
| 3.37789
| 1.29256
| 1.00251
| 2.0675
| 74.06
| -0.2511
| 0.0018
| 0.2529
| 1,161.4922
| 0.103316
| -345.314455
| -345.305682
| -345.304738
| -345.349207
| 30.347
|
CC#CC1(CO1)C#C
|
C#CC1(C#CC)CO1
| false
|
CCCC1(CC)CC1
|
C1CO1
| 106.124
| 30.966
| 0.4119
| 1
| 0
|
20,705
| 3.37835
| 2.41089
| 1.41904
| 1.1967
| 64.39
| -0.2594
| -0.0883
| 0.171
| 814.56
| 0.095589
| -394.762698
| -394.755827
| -394.754883
| -394.793987
| 25.004
|
CC1=NC=NOC1=N
|
Cc1ncnoc1=N
| false
|
CC1CCCCC1C
|
N=c1cncno1
| 111.104
| 24.8897
| -0.14251
| 4
| 1
|
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