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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
118,865
| 3.52669
| 0.95469
| 0.88691
| 2.6789
| 81.94
| -0.2287
| 0.0783
| 0.307
| 1,403.7473
| 0.19325
| -404.297371
| -404.287845
| -404.286901
| -404.331611
| 36.244
|
CC1(CCO)CC2CN12
|
CC1(CCO)CC2CN21
| false
|
CCCC1(C)CC2CC21
|
C1CN2CC12
| 127.187
| 35.2188
| 0.2154
| 2
| 1
|
20,982
| 4.79243
| 1.66889
| 1.26292
| 4.0017
| 60.8
| -0.2371
| -0.0563
| 0.1809
| 914.1446
| 0.106569
| -411.977781
| -411.97011
| -411.969166
| -412.010183
| 26.273
|
CN(C)C1=NON=N1
|
CN(C)c1nnon1
| false
|
CC(C)C1CCCC1
|
c1nnon1
| 114.108
| 26.42
| -0.4694
| 5
| 0
|
43,635
| 5.62315
| 0.85388
| 0.77135
| 1.3673
| 73.32
| -0.2402
| -0.0313
| 0.2089
| 1,420.1199
| 0.146528
| -439.040857
| -439.032441
| -439.031497
| -439.075316
| 30.187
|
O=C1CN(C1)C1COC1
|
O=C1CN(C2COC2)C1
| false
|
CC1CC(C2CCC2)C1
|
O=C1CN(C2COC2)C1
| 127.143
| 31.187
| -0.7301
| 3
| 0
|
119,533
| 4.39241
| 0.92784
| 0.84469
| 1.5726
| 75.62
| -0.2439
| 0.0008
| 0.2448
| 1,379.5915
| 0.158897
| -423.010026
| -423.001449
| -423.000505
| -423.04367
| 32.425
|
OCCC12CC=CC1O2
|
OCCC12CC=CC1O2
| true
|
CCCC12CCCC1C2
|
C1=CC2OC2C1
| 126.155
| 33.0638
| 0.4663
| 2
| 1
|
117,186
| 2.10378
| 1.11565
| 0.87516
| 2.577
| 68.81
| -0.2541
| -0.0404
| 0.2138
| 1,387.0477
| 0.156116
| -497.290926
| -497.280532
| -497.279587
| -497.32731
| 36.304
|
COCC(=O)C(O)CO
|
COCC(=O)C(O)CO
| true
|
CCCC(C)C(C)CC
| 134.131
| 29.9756
| -1.4449
| 4
| 2
|
|
71,704
| 3.56796
| 1.49699
| 1.38895
| 2.199
| 70.21
| -0.2176
| 0.0714
| 0.289
| 959.9694
| 0.135999
| -421.766477
| -421.759324
| -421.75838
| -421.797365
| 30.054
|
OC12CC3C4C1C2C34O
|
OC12CC3C4C1C2C34O
| true
|
CC12CC3C4C1C2C34C
|
C1C2C3C2C2C1C32
| 124.139
| 28.4766
| -0.6421
| 2
| 2
|
20,221
| 3.50741
| 3.00255
| 2.13985
| 1.5542
| 65.85
| -0.2123
| 0.0787
| 0.291
| 680.5038
| 0.133244
| -346.532861
| -346.527278
| -346.526334
| -346.562382
| 23.271
|
C1OC2C3C4C1C4C23
|
C1OC2C3C4C1C4C23
| true
|
C1CC2C3C4C1C4C23
|
C1OC2C3C4C1C4C23
| 108.14
| 27.19
| 0.507
| 1
| 0
|
505
| 80.09637
| 1.11623
| 1.11623
| 0.0009
| 71.63
| -0.2265
| 0.0026
| 0.2291
| 1,041.5974
| 0.094213
| -232.0639
| -232.056277
| -232.055333
| -232.096384
| 24.215
|
CC#CC#CC
|
CC#CC#CC
| true
|
CCCCCC
| 78.114
| 26.9
| 1.033
| 0
| 0
|
|
68,288
| 2.70227
| 1.51923
| 1.3929
| 1.5124
| 82.81
| -0.2324
| 0.0896
| 0.3221
| 1,069.6154
| 0.182893
| -387.033917
| -387.02573
| -387.024786
| -387.066453
| 32.366
|
CC12CC(C1)C21CCO1
|
CC12CC(C1)C21CCO1
| true
|
CC12CC(C1)C21CCC1
|
C1CC2(O1)C1CC2C1
| 124.183
| 34.131
| 1.5754
| 1
| 0
|
101,772
| 4.37221
| 0.66111
| 0.60727
| 1.3357
| 72.56
| -0.2656
| 0.058
| 0.3236
| 1,814.4655
| 0.168842
| -477.465101
| -477.45419
| -477.453246
| -477.502532
| 38.035
|
CC(CO)COC(N)=O
|
CC(CO)COC(N)=O
| true
|
CCC(C)CCC(C)C
| 133.147
| 31.7852
| -0.2899
| 3
| 2
|
|
117,031
| 3.31487
| 0.81199
| 0.72271
| 2.0177
| 70.8
| -0.2459
| -0.1125
| 0.1334
| 1,595.8399
| 0.131154
| -458.99015
| -458.979804
| -458.97886
| -459.027299
| 34.338
|
CCCC(=O)C(=O)C=O
|
CCCC(=O)C(=O)C=O
| true
|
CCCC(C)C(C)CC
| 128.127
| 30.986
| 0.1236
| 3
| 0
|
|
68,073
| 2.37099
| 1.61912
| 1.17662
| 0.1322
| 92.16
| -0.2702
| 0.077
| 0.3472
| 1,194.8427
| 0.230679
| -352.376178
| -352.367357
| -352.366413
| -352.408555
| 36.649
|
CC12CC(C)(C1)CCC2
|
CC12CCCC(C)(C1)C2
| false
|
CC12CCCC(C)(C1)C2
|
C1CC2CC(C1)C2
| 124.227
| 39.299
| 2.9767
| 0
| 0
|
53,171
| 3.06687
| 1.05448
| 0.88042
| 2.5373
| 79.85
| -0.2342
| -0.0256
| 0.2086
| 1,340.2805
| 0.122668
| -400.692021
| -400.683268
| -400.682324
| -400.727175
| 30.876
|
CC#CC1N2CC2C1=O
|
CC#CC1C(=O)C2CN12
| false
|
CCCC1C(C)C2CC12
|
O=C1CN2CC12
| 121.139
| 32.739
| -0.3548
| 2
| 0
|
92,105
| 2.74455
| 1.72308
| 1.46278
| 2.4983
| 73.69
| -0.2319
| 0.079
| 0.3108
| 979.9169
| 0.160338
| -423.001062
| -422.993545
| -422.9926
| -423.032603
| 30.74
|
CC12OC3CC(O)C1C23
|
CC12OC3CC(O)C1C32
| false
|
CC1CC2CC3(C)C1C23
|
C1CC2C3OC1C23
| 126.155
| 30.8818
| 0.1545
| 2
| 1
|
11,724
| 4.88476
| 1.44757
| 1.25384
| 3.3943
| 71.32
| -0.2222
| -0.0215
| 0.2007
| 984.6133
| 0.141321
| -363.825038
| -363.817335
| -363.816391
| -363.856959
| 28.594
|
CN1CC2(CC12)C=O
|
CN1CC2(C=O)CC12
| false
|
CCC12CC(C)C1C2
|
C1NC2CC12
| 111.144
| 29.532
| -0.1106
| 2
| 0
|
19,428
| 3.90889
| 1.92637
| 1.60861
| 1.3945
| 70.91
| -0.2254
| 0.0883
| 0.3137
| 853.8872
| 0.155251
| -347.77327
| -347.766527
| -347.765583
| -347.80394
| 27.256
|
C1CC11COC2CC12
|
C1C2OCC3(CC3)C12
| false
|
C1CC2(CC2)C2CC12
|
C1C2OCC3(CC3)C12
| 110.156
| 29.514
| 1.1853
| 1
| 0
|
101,926
| 2.01951
| 1.37632
| 0.94992
| 4.0546
| 71.84
| -0.2511
| 0.0114
| 0.2625
| 1,278.0199
| 0.159645
| -456.338176
| -456.328784
| -456.32784
| -456.373218
| 33.658
|
C[NH2+]C(C1CN1)C([O-])=O
|
C[NH2+]C(C(=O)[O-])C1CN1
| false
|
CCC(C(C)C)C1CC1
|
C1CN1
| 130.147
| 28.4351
| -3.7301
| 3
| 2
|
6,363
| 5.69697
| 1.07411
| 0.91695
| 5.9599
| 56.52
| -0.2653
| -0.0172
| 0.2481
| 1,179.607
| 0.1063
| -453.054346
| -453.045792
| -453.044848
| -453.088295
| 29.797
|
NC(=O)NC(=O)CO
|
NC(=O)NC(=O)CO
| true
|
CCC(C)CC(C)C
| 118.092
| 24.8119
| -1.8264
| 3
| 3
|
|
105,640
| 1.82167
| 1.5685
| 1.39271
| 4.3413
| 75.9
| -0.2418
| 0.0175
| 0.2592
| 1,103.4673
| 0.158753
| -419.189031
| -419.179556
| -419.178612
| -419.223449
| 34.417
|
CN1CCC1(CO)C#N
|
CN1CCC1(C#N)CO
| false
|
CCC1(CC)CCC1C
|
C1CNC1
| 126.159
| 32.6768
| -0.42342
| 3
| 1
|
22,361
| 2.21249
| 1.33201
| 0.87899
| 1.681
| 89.15
| -0.2113
| -0.0194
| 0.1919
| 1,353.389
| 0.169897
| -403.143308
| -403.133773
| -403.132829
| -403.178
| 35.405
|
CC1CC(C)=CC1=NO
|
CC1=CC(=NO)C(C)C1
| false
|
CCC1CC(C)CC1C
|
N=C1C=CCC1
| 125.171
| 36.7595
| 1.8027
| 2
| 1
|
2,140
| 4.09161
| 3.20294
| 1.83762
| 1.1166
| 60.23
| -0.2214
| -0.0032
| 0.2182
| 671.4364
| 0.115279
| -320.782427
| -320.775737
| -320.774793
| -320.813527
| 23.442
|
CN1C=NCC1=N
|
CN1C=NCC1=N
| true
|
CC1CCCC1C
|
N=C1CN=CN1
| 97.121
| 28.8487
| -0.06263
| 2
| 1
|
31,316
| 2.19589
| 1.5181
| 0.92144
| 1.7284
| 79.5
| -0.214
| -0.0197
| 0.1943
| 1,202.5269
| 0.111525
| -420.614705
| -420.606212
| -420.605268
| -420.64845
| 30.995
|
OCC1=C(OC=C1)C#C
|
C#Cc1occc1CO
| false
|
CCC1CCCC1CC
|
c1ccoc1
| 122.123
| 32.5658
| 0.7532
| 2
| 1
|
58,651
| 1.83169
| 1.49683
| 1.15939
| 1.4686
| 89.34
| -0.2286
| 0.044
| 0.2726
| 1,245.2513
| 0.190694
| -367.151967
| -367.141412
| -367.140468
| -367.186733
| 39.708
|
CC(C)C1(CN1C)C#C
|
C#CC1(C(C)C)CN1C
| false
|
CCC1(C(C)C)CC1C
|
C1CN1
| 123.199
| 39.032
| 0.9598
| 1
| 0
|
93,385
| 3.13467
| 1.37897
| 1.07414
| 3.724
| 72.09
| -0.2376
| 0.0277
| 0.2653
| 1,110.6259
| 0.14996
| -439.113682
| -439.105716
| -439.104771
| -439.146053
| 31.097
|
OC1CNC(=O)C2CC12
|
O=C1NCC(O)C2CC12
| false
|
CC1CCC(C)C2CC12
|
O=C1NCCC2CC12
| 127.143
| 30.6135
| -0.8868
| 2
| 2
|
68,987
| 3.38019
| 1.08993
| 0.97242
| 4.7468
| 73.23
| -0.2347
| 0.0345
| 0.2692
| 1,224.2963
| 0.135706
| -417.97167
| -417.963076
| -417.962132
| -418.005407
| 31.982
|
OC12CC1(CC#N)NC2
|
N#CCC12CC1(O)CN2
| false
|
CCCC12CCC1(C)C2
|
C1NC2CC12
| 124.143
| 30.5305
| -0.62312
| 3
| 2
|
119,287
| 2.19587
| 1.22316
| 0.91845
| 3.4055
| 76.38
| -0.2495
| 0.018
| 0.2674
| 1,336.8931
| 0.158574
| -419.18274
| -419.17317
| -419.172226
| -419.218085
| 33.894
|
CCNC1(COC1)C#N
|
CCNC1(C#N)COC1
| false
|
CCCC1(CC)CCC1
|
C1COC1
| 126.159
| 32.8397
| -0.11152
| 3
| 1
|
39,442
| 2.40486
| 1.94935
| 1.32893
| 1.2047
| 78.04
| -0.242
| 0.0777
| 0.3197
| 1,013.2021
| 0.174076
| -403.117607
| -403.110334
| -403.10939
| -403.149009
| 29.94
|
C1CC23NC2CCOC13
|
C1CC2NC23CCC3O1
| false
|
C1CC2CCC23CC3C1
|
C1CC2NC23CCC3O1
| 125.171
| 33.2457
| 0.2797
| 2
| 1
|
97,770
| 3.70974
| 0.69388
| 0.64257
| 2.9885
| 87.13
| -0.2394
| 0.0229
| 0.2623
| 1,802.9771
| 0.168438
| -403.094506
| -403.083904
| -403.08296
| -403.131506
| 37.666
|
CC1(C)NC1C#CCO
|
CC1(C)NC1C#CCO
| true
|
CCCCC1CC1(C)C
|
C1CN1
| 125.171
| 35.8645
| -0.2675
| 2
| 2
|
21,518
| 3.79089
| 1.92658
| 1.27803
| 3.2225
| 60.14
| -0.2428
| -0.0186
| 0.2242
| 846.2325
| 0.073519
| -393.595609
| -393.588906
| -393.587962
| -393.626505
| 24.411
|
NC1=C(C=NO1)C#N
|
N#Cc1cnoc1N
| false
|
CCC1CCCC1C
|
c1cnoc1
| 109.088
| 25.6304
| 0.12848
| 4
| 1
|
3,796
| 8.25739
| 2.07363
| 1.67828
| 3.9986
| 48.88
| -0.2498
| -0.0573
| 0.1925
| 688.0612
| 0.078692
| -372.694726
| -372.688469
| -372.687525
| -372.725085
| 21.33
|
CNC1=NON=N1
|
CNc1nnon1
| false
|
CCC1CCCC1
|
c1nnon1
| 100.081
| 21.6397
| -0.4937
| 5
| 1
|
83,908
| 2.48567
| 1.53794
| 1.23636
| 4.0364
| 74
| -0.2382
| 0.0141
| 0.2522
| 1,056.7881
| 0.137775
| -417.997354
| -417.989309
| -417.988365
| -418.029873
| 30.546
|
NC1C2CCOC12C#N
|
N#CC12OCCC1C2N
| false
|
CCC12CCCC1C2C
|
C1CC2CC2O1
| 124.143
| 30.3784
| -0.37382
| 3
| 1
|
12,161
| 3.66231
| 1.56578
| 1.20384
| 3.3179
| 61.16
| -0.2703
| -0.0132
| 0.2571
| 949.3747
| 0.096
| -394.774643
| -394.767046
| -394.766101
| -394.806937
| 26.829
|
NC1C(OC1=N)C#N
|
N#CC1OC(=N)C1N
| false
|
CCC1CC(C)C1C
|
N=C1CCO1
| 111.104
| 26.1881
| -0.78665
| 4
| 2
|
110,030
| 2.09567
| 1.66093
| 1.07265
| 3.8534
| 79.22
| -0.2253
| 0.0634
| 0.2887
| 1,197.1593
| 0.183883
| -420.467801
| -420.458327
| -420.457383
| -420.502365
| 34.9
|
CCN1C(C)CNC1=O
|
CCN1C(=O)NCC1C
| false
|
CCC1C(C)CCC1C
|
O=C1NCCN1
| 128.175
| 35.2407
| 0.42
| 1
| 1
|
34,367
| 2.67255
| 1.68773
| 1.3123
| 2.4039
| 78.79
| -0.2291
| 0.0115
| 0.2406
| 1,003.1222
| 0.137043
| -380.822447
| -380.814793
| -380.813848
| -380.854579
| 29.707
|
C#CC12CCN1C=NC2
|
C#CC12CCN1C=NC2
| true
|
CCC12CCCC1CC2
|
C1=NCC2CCN12
| 120.155
| 36.246
| 0.106
| 2
| 0
|
103,171
| 2.00111
| 1.39593
| 1.10652
| 2.2973
| 81.65
| -0.2372
| 0.0675
| 0.3047
| 1,263.6193
| 0.202976
| -425.417096
| -425.406378
| -425.405434
| -425.453037
| 39.493
|
CC1OC(C)C1(C)CO
|
CC1OC(C)C1(C)CO
| true
|
CCC1(C)C(C)CC1C
|
C1COC1
| 130.187
| 35.2018
| 0.7922
| 2
| 1
|
88,149
| 2.65693
| 1.58955
| 1.18073
| 2.2898
| 66.73
| -0.2453
| 0.0115
| 0.2568
| 1,037.7332
| 0.124129
| -475.008216
| -475.000241
| -474.999297
| -475.04086
| 29.948
|
OC1CC11OCOC1=N
|
N=C1OCOC12CC2O
| false
|
CC1CCCC12CC2C
|
N=C1OCOC12CC2
| 129.115
| 28.1185
| -0.52863
| 4
| 2
|
13,845
| 4.33054
| 1.4582
| 1.26994
| 3.3345
| 70.13
| -0.2329
| 0.0148
| 0.2477
| 988.1781
| 0.143225
| -363.912468
| -363.904394
| -363.90345
| -363.945796
| 29.141
|
NC(=O)C1CCC=C1
|
NC(=O)C1C=CCC1
| false
|
CC(C)C1CCCC1
|
C1=CCCC1
| 111.144
| 31.0584
| 0.4379
| 1
| 1
|
44,400
| 3.79133
| 1.54213
| 1.52051
| 2.6489
| 71.73
| -0.2377
| -0.0322
| 0.2054
| 900.3341
| 0.113403
| -416.651215
| -416.644774
| -416.64383
| -416.681772
| 26.704
|
N=C1OC2C3NC12C=C3
|
N=C1OC2C3C=CC12N3
| false
|
CC1CC2C3CCC12C3
|
N=C1OC2C3C=CC12N3
| 122.127
| 31.3944
| -0.35713
| 3
| 2
|
57,718
| 3.22421
| 0.76557
| 0.71897
| 2.9223
| 79.38
| -0.2502
| -0.0211
| 0.2292
| 1,604.5849
| 0.154213
| -423.00071
| -422.990055
| -422.989111
| -423.036943
| 38.143
|
CC(O)(CCC=O)C#C
|
C#CC(C)(O)CCC=O
| false
|
CCCCC(C)(C)CC
| 126.155
| 34.7548
| 0.3497
| 2
| 1
|
|
48,714
| 3.64132
| 1.35706
| 1.15837
| 2.0006
| 72.49
| -0.2511
| -0.0207
| 0.2304
| 1,051.5754
| 0.136551
| -421.817749
| -421.810564
| -421.80962
| -421.849353
| 28.423
|
O=CC12CC1C1OC1C2
|
O=CC12CC3OC3C1C2
| false
|
CCC12CC3CC3C1C2
|
C1C2CC2C2OC12
| 124.139
| 29.882
| 0.3627
| 2
| 0
|
63,298
| 2.17458
| 1.4929
| 1.10335
| 5.5668
| 80.14
| -0.2469
| -0.0183
| 0.2287
| 1,180.7072
| 0.157693
| -419.241666
| -419.232228
| -419.231284
| -419.275828
| 34.683
|
CC1(C)CC(=O)N1C=N
|
CC1(C)CC(=O)N1C=N
| true
|
CCC1C(C)CC1(C)C
|
O=C1CCN1
| 126.159
| 34.3257
| 0.60437
| 2
| 1
|
123,816
| 5.46338
| 0.97629
| 0.87645
| 1.6718
| 71.26
| -0.2476
| -0.0015
| 0.2461
| 1,297.5654
| 0.124551
| -437.853115
| -437.845559
| -437.844614
| -437.886109
| 28.233
|
C1CC1OC1=NOC=C1
|
c1cc(OC2CC2)no1
| false
|
C1CCC(CC2CC2)C1
|
c1cc(OC2CC2)no1
| 125.127
| 30.153
| 1.2158
| 3
| 0
|
83,306
| 2.51159
| 1.91972
| 1.52644
| 1.3753
| 59.6
| -0.2537
| -0.0422
| 0.2115
| 887.4466
| 0.11333
| -494.903417
| -494.896305
| -494.895361
| -494.935097
| 27.189
|
OC1C2OCC(O2)C1=O
|
O=C1C2COC(O2)C1O
| false
|
CC1C2CCC(C2)C1C
|
O=C1CC2OCC1O2
| 130.099
| 25.6268
| -1.3285
| 4
| 1
|
94,619
| 3.20403
| 0.9212
| 0.79414
| 1.3309
| 85.68
| -0.2522
| 0.0733
| 0.3255
| 1,525.0839
| 0.205793
| -388.262822
| -388.25329
| -388.252346
| -388.297847
| 36.11
|
OC1CCC1CC1CC1
|
OC1CCC1CC1CC1
| true
|
CC1CCC1CC1CC1
|
C1CC(CC2CC2)C1
| 126.199
| 36.0718
| 1.5574
| 1
| 1
|
94,079
| 4.01266
| 0.87276
| 0.7645
| 2.9573
| 86.89
| -0.2431
| -0.0172
| 0.226
| 1,538.2989
| 0.206473
| -388.333664
| -388.324354
| -388.323409
| -388.368009
| 35.422
|
CC1CCC(CC1)C=O
|
CC1CCC(C=O)CC1
| false
|
CCC1CCC(C)CC1
|
C1CCCCC1
| 126.199
| 37.186
| 2.0116
| 1
| 0
|
75,437
| 2.83902
| 1.13725
| 0.84545
| 0.6386
| 91.49
| -0.2321
| 0.0284
| 0.2606
| 1,394.4135
| 0.182519
| -349.951413
| -349.942288
| -349.941343
| -349.984964
| 35.34
|
CC1=CCCC(C1)C#C
|
C#CC1CCC=C(C)C1
| false
|
CCC1CCCC(C)C1
|
C1=CCCCC1
| 120.195
| 39.931
| 2.366
| 0
| 0
|
85,187
| 2.16746
| 1.70144
| 1.1323
| 1.2509
| 71.18
| -0.2516
| -0.0405
| 0.2111
| 1,095.2065
| 0.146901
| -439.053203
| -439.044544
| -439.0436
| -439.087327
| 32.188
|
OC1CC(=O)C1C1CN1
|
O=C1CC(O)C1C1CN1
| false
|
CC1CC(C)C1C1CC1
|
O=C1CCC1C1CN1
| 127.143
| 30.9115
| -1.0919
| 3
| 2
|
75,855
| 3.25313
| 1.38547
| 0.98361
| 1.5348
| 70.22
| -0.2694
| -0.0761
| 0.1933
| 1,107.7759
| 0.101297
| -432.923352
| -432.915155
| -432.914211
| -432.956569
| 28.664
|
CN1C(=O)CN=C1C#N
|
CN1C(=O)CN=C1C#N
| true
|
CCC1CCC(C)C1C
|
O=C1CN=CN1
| 123.115
| 30.685
| -0.61952
| 3
| 0
|
66,047
| 2.39208
| 1.37099
| 1.11655
| 5.1034
| 70.6
| -0.3124
| -0.0158
| 0.2966
| 1,110.3168
| 0.111963
| -416.815481
| -416.806875
| -416.805931
| -416.848911
| 31.17
|
OC1(CCC1C#N)C#N
|
N#CC1CCC1(O)C#N
| false
|
CCC1CCC1(C)CC
|
C1CCC1
| 122.127
| 28.8998
| 0.17466
| 3
| 1
|
123,563
| 3.97448
| 1.57614
| 1.23827
| 4.738
| 73.95
| -0.2293
| 0.0035
| 0.2328
| 972.9933
| 0.12867
| -396.917488
| -396.911203
| -396.910259
| -396.948012
| 25.682
|
C1C2CC3=C(NN=N3)C12
|
C1c2nn[nH]c2C2CC12
| false
|
C1CC2CC3CC3C2C1
|
C1c2nn[nH]c2C2CC12
| 121.143
| 30.9347
| 0.4643
| 2
| 1
|
95,026
| 2.43306
| 1.79446
| 1.36591
| 1.2348
| 80.21
| -0.2374
| 0.0682
| 0.3056
| 1,029.2103
| 0.184954
| -387.062381
| -387.054598
| -387.053654
| -387.094569
| 31.634
|
OC1CCC2C3CC3C12
|
OC1CCC2C3CC3C12
| true
|
CC1CCC2C3CC3C12
|
C1CC2C(C1)C1CC21
| 124.183
| 33.8178
| 1.0232
| 1
| 1
|
11,356
| 4.29441
| 1.31353
| 1.18722
| 1.1408
| 73.07
| -0.2392
| 0.0296
| 0.2688
| 1,111.1835
| 0.165779
| -365.097887
| -365.089313
| -365.088369
| -365.131726
| 30.647
|
CCC1=NC(C)CO1
|
CCC1=NC(C)CO1
| true
|
CCC1CCC(C)C1
|
C1=NCCO1
| 113.16
| 33.14
| 1.2136
| 2
| 0
|
39,975
| 3.54852
| 1.54721
| 1.40152
| 1.4267
| 81.41
| -0.2336
| 0.0901
| 0.3237
| 999.1975
| 0.17373
| -365.960968
| -365.95408
| -365.953136
| -365.991955
| 29.123
|
C1CC11CN2C3CC1C23
|
C1C2C3C1C1(CC1)CN23
| false
|
C1C2C3CC4(CC4)C1C23
|
C1C2C3C1C1(CC1)CN23
| 121.183
| 34.056
| 0.8529
| 1
| 0
|
92,721
| 2.37747
| 1.62208
| 1.07445
| 2.1905
| 75.82
| -0.22
| -0.0085
| 0.2115
| 1,130.1932
| 0.149177
| -435.32493
| -435.316316
| -435.315372
| -435.358207
| 32.289
|
CC1CN=C(N)N1C=O
|
CC1CN=C(N)N1C=O
| true
|
CCC1C(C)CCC1C
|
C1=NCCN1
| 127.147
| 33.8544
| -0.8384
| 3
| 1
|
108,270
| 2.31572
| 1.63261
| 1.16767
| 1.0525
| 84.85
| -0.2213
| 0.0215
| 0.2429
| 1,131.5032
| 0.183556
| -387.069876
| -387.061384
| -387.06044
| -387.102713
| 33.364
|
OCC12CCC1=CCC2
|
OCC12CCC=C1CC2
| false
|
CCC12CCCC1CC2
|
C1=C2CCC2CC1
| 124.183
| 36.0698
| 1.4791
| 1
| 1
|
55,410
| 2.48186
| 1.4819
| 0.96488
| 5.9761
| 79.04
| -0.2028
| -0.0066
| 0.1962
| 1,202.4538
| 0.148807
| -439.108603
| -439.099914
| -439.09897
| -439.142399
| 31.684
|
CC(=O)[C-]1[NH2+]CCC1=O
|
CC(=O)[C-]1[NH2+]CCC1=O
| true
|
CC(C)C1CCCC1C
|
O=C1[CH-][NH2+]CC1
| 127.143
| 30.3404
| -1.35641
| 2
| 1
|
19,385
| 3.06952
| 2.42883
| 1.63558
| 2.1832
| 66.66
| -0.245
| -0.0228
| 0.2221
| 797.83
| 0.118923
| -362.617329
| -362.61066
| -362.609716
| -362.648028
| 25.732
|
O=C1C2CN2C11CC1
|
O=C1C2CN2C12CC2
| false
|
CC1C2CC2C12CC2
|
O=C1C2CN2C12CC2
| 109.128
| 27.466
| -0.2141
| 2
| 0
|
31,552
| 3.32207
| 1.17744
| 0.88286
| 1.2623
| 69.99
| -0.17
| 0.0449
| 0.215
| 1,274.5171
| 0.124678
| -471.224406
| -471.215237
| -471.214293
| -471.258329
| 33.021
|
CNC1=NC(N)=C(O)O1
|
CNc1nc(N)c(O)o1
| false
|
CCC1CC(C)C(C)C1
|
c1cocn1
| 129.119
| 32.1269
| 0.0041
| 5
| 3
|
110,498
| 4.75924
| 1.15622
| 1.12588
| 2.7441
| 75.9
| -0.2247
| -0.014
| 0.2108
| 1,119.7344
| 0.149469
| -401.853146
| -401.846024
| -401.84508
| -401.88479
| 28.829
|
OCC1C2C3C=CC2N13
|
OCC1C2C3C=CC2N31
| false
|
CCC1C2C3CCC2C13
|
C1=CC2C3CN2C13
| 123.155
| 32.9188
| -0.4003
| 2
| 1
|
50,666
| 2.07742
| 1.73418
| 1.11566
| 1.026
| 72.44
| -0.2473
| -0.0277
| 0.2196
| 1,102.6152
| 0.147957
| -439.062492
| -439.054205
| -439.053261
| -439.09641
| 30.432
|
O=CC1COCC11CN1
|
O=CC1COCC12CN2
| false
|
CCC1CCCC12CC2
|
C1CC2(CN2)CO1
| 127.143
| 31.1067
| -0.8263
| 3
| 1
|
19,227
| 3.33244
| 2.05081
| 1.50578
| 2.2015
| 59.02
| -0.2571
| -0.0457
| 0.2115
| 808.8994
| 0.094578
| -398.579126
| -398.572263
| -398.571319
| -398.610624
| 24.571
|
O=CC1C2CN2C1=O
|
O=CC1C(=O)N2CC12
| false
|
CCC1C(C)C2CC12
|
O=C1CC2CN12
| 111.1
| 25.055
| -0.9741
| 2
| 0
|
82,612
| 2.44778
| 1.79191
| 1.42502
| 1.8267
| 74.41
| -0.2345
| 0.0695
| 0.304
| 994.1908
| 0.160306
| -422.969184
| -422.96146
| -422.960516
| -423.001155
| 30.996
|
CC1C2OC3C(O)C3C12
|
CC1C2OC3C(O)C3C12
| true
|
CC1C2CC3C(C)C3C12
|
C1C2OC3CC3C12
| 126.155
| 30.8118
| 0.0104
| 2
| 1
|
26,001
| 3.64637
| 1.00005
| 0.90159
| 2.7997
| 74.5
| -0.2251
| -0.0123
| 0.2127
| 1,302.579
| 0.135109
| -421.873581
| -421.864865
| -421.863921
| -421.909302
| 30.908
|
CC(=O)CC1=COC=C1
|
CC(=O)Cc1ccoc1
| false
|
CC(C)CC1CCCC1
|
c1ccoc1
| 124.139
| 33.093
| 1.4111
| 2
| 0
|
15,487
| 3.54121
| 1.96753
| 1.2747
| 1.9264
| 67.2
| -0.2323
| -0.0301
| 0.2023
| 890.8987
| 0.108329
| -378.764074
| -378.757209
| -378.756265
| -378.795387
| 25.355
|
N=C1CC=CN1C=O
|
N=C1CC=CN1C=O
| true
|
CCC1CCCC1C
|
N=C1CC=CN1
| 110.116
| 29.3867
| 0.33947
| 2
| 1
|
119,577
| 2.92445
| 1.09821
| 0.93307
| 2.4762
| 79.96
| -0.248
| 0.073
| 0.3209
| 1,350.9994
| 0.181442
| -424.182657
| -424.173144
| -424.172199
| -424.217544
| 35.033
|
COCC12CC1CC2O
|
COCC12CC1CC2O
| true
|
CCCC12CC1CC2C
|
C1CC2CC12
| 128.171
| 33.0398
| 0.4037
| 2
| 1
|
59,478
| 2.96722
| 1.04052
| 0.92537
| 1.5347
| 83.19
| -0.2116
| 0.0709
| 0.2825
| 1,388.2265
| 0.192575
| -404.294538
| -404.284718
| -404.283773
| -404.329644
| 37.002
|
CC(O)C1CN1C1CC1
|
CC(O)C1CN1C1CC1
| true
|
CC(C)C1CC1C1CC1
|
C1CC1N1CC1
| 127.187
| 35.1968
| 0.2138
| 2
| 1
|
14,066
| 3.38903
| 1.65662
| 1.36151
| 2.9452
| 74.07
| -0.2336
| -0.0154
| 0.2182
| 975.5018
| 0.152789
| -347.809434
| -347.801355
| -347.800411
| -347.842032
| 30.04
|
CC1CC11CCC1=O
|
CC1CC12CCC2=O
| false
|
CC1CCC12CC2C
|
O=C1CCC12CC2
| 110.156
| 30.455
| 1.3755
| 1
| 0
|
32,030
| 3.81328
| 1.18031
| 0.90699
| 4.6238
| 77.21
| -0.217
| -0.0222
| 0.1948
| 1,235.0611
| 0.126624
| -434.145569
| -434.137289
| -434.136345
| -434.17871
| 30.192
|
CNC1=NC=CC(=O)N1
|
CNc1nccc(=O)[nH]1
| false
|
CCC1CCCC(C)C1
|
O=c1ccnc[nH]1
| 125.131
| 34.4044
| -0.1884
| 3
| 2
|
39,025
| 3.00135
| 1.66112
| 1.24534
| 0.4392
| 88.11
| -0.2124
| 0.0244
| 0.2369
| 1,069.7737
| 0.18577
| -349.96899
| -349.961677
| -349.960733
| -350.000371
| 30.538
|
C1C2CC=C3CCCC123
|
C1=C2CCCC23CC3C1
| false
|
C1CC2CCC3CC23C1
|
C1=C2CCCC23CC3C1
| 120.195
| 37.091
| 2.5067
| 0
| 0
|
19,116
| 3.35378
| 3.35354
| 3.3535
| 0
| 68.99
| -0.2559
| 0.0755
| 0.3314
| 591.7634
| 0.133414
| -309.348006
| -309.343466
| -309.342522
| -309.376203
| 20.899
|
C12C3C4C1C1C2C3C41
|
C12C3C4C1C1C2C3C41
| true
|
C12C3C4C1C1C2C3C41
|
C12C3C4C1C1C2C3C41
| 104.152
| 27.92
| 0.984
| 0
| 0
|
23,049
| 2.67295
| 1.3171
| 1.03571
| 1.1675
| 79.75
| -0.2251
| 0.0039
| 0.229
| 1,203.7102
| 0.15926
| -419.128517
| -419.11991
| -419.118966
| -419.161918
| 32.775
|
ON=C1CNC11CCC1
|
ON=C1CNC12CCC2
| false
|
CCC1CCC12CCC2
|
N=C1CNC12CCC2
| 126.159
| 33.8062
| 0.3425
| 3
| 2
|
82,049
| 2.77954
| 1.45236
| 1.23766
| 2.2086
| 74.17
| -0.246
| 0.0724
| 0.3184
| 1,078.7327
| 0.158521
| -422.960324
| -422.952133
| -422.951189
| -422.993375
| 30.984
|
CC1C2OC2C11COC1
|
CC1C2OC2C12COC2
| false
|
CC1C2CC2C12CCC2
|
C1OCC12CC1OC12
| 126.155
| 31.077
| 0.4201
| 2
| 0
|
125,740
| 3.20925
| 1.45326
| 1.00648
| 3.4549
| 68.52
| -0.2837
| -0.0692
| 0.2145
| 1,097.4931
| 0.101121
| -470.026814
| -470.01902
| -470.018076
| -470.059376
| 28.771
|
CC1=NOC(=O)NC1=N
|
Cc1noc(=O)[nH]c1=N
| false
|
CC1CCC(C)C(C)C1
|
N=c1cnoc(=O)[nH]1
| 127.103
| 27.7154
| -0.84921
| 4
| 2
|
94,155
| 2.12432
| 1.49327
| 1.28745
| 3.4314
| 78.39
| -0.2428
| -0.0241
| 0.2186
| 1,142.955
| 0.180803
| -424.243186
| -424.233596
| -424.232652
| -424.277255
| 36.514
|
CC(=O)C1(C)CCC1O
|
CC(=O)C1(C)CCC1O
| true
|
CC(C)C1(C)CCC1C
|
C1CCC1
| 128.171
| 34.0288
| 0.7364
| 2
| 1
|
18,793
| 3.58773
| 2.35849
| 2.07569
| 1.1558
| 70.79
| -0.1925
| 0.073
| 0.2655
| 753.3009
| 0.155902
| -343.900969
| -343.894558
| -343.893614
| -343.931105
| 25.968
|
CN1C2CN3CC1C23
|
CN1C2CN3CC1C23
| true
|
CC1C2CC3CC1C32
|
C1C2NC3CN1C23
| 110.16
| 30.7
| -0.6332
| 2
| 0
|
1,217
| 8.77188
| 1.34906
| 1.17834
| 2.2526
| 53.03
| -0.2699
| 0.0258
| 0.2957
| 927.336
| 0.08835
| -360.517106
| -360.509433
| -360.508489
| -360.549837
| 26.319
|
NC(=O)OCC#C
|
C#CCOC(N)=O
| false
|
CCCCC(C)C
| 99.089
| 24.3684
| -0.2851
| 2
| 1
|
|
80,903
| 2.04589
| 1.72014
| 1.4701
| 1.7476
| 75.62
| -0.2382
| 0.0601
| 0.2984
| 1,045.8667
| 0.169612
| -440.223953
| -440.214952
| -440.214008
| -440.256671
| 35.724
|
CC1(O)C2NC1(C)C2O
|
CC1(O)C2NC1(C)C2O
| true
|
CC1C2CC1(C)C2(C)C
|
C1C2CC1N2
| 129.159
| 31.9593
| -1.1576
| 3
| 3
|
28,015
| 5.04299
| 1.00239
| 0.87758
| 3.1811
| 74.75
| -0.1964
| 0.0281
| 0.2245
| 1,296.0859
| 0.137788
| -418.027289
| -418.019466
| -418.018522
| -418.060086
| 29.941
|
OC1=CN(C=N1)C1CC1
|
Oc1cn(C2CC2)cn1
| false
|
CC1CCC(C2CC2)C1
|
c1cn(C2CC2)cn1
| 124.143
| 32.1628
| 0.9236
| 3
| 1
|
35,631
| 3.35169
| 1.37224
| 1.07987
| 1.8443
| 78.86
| -0.2449
| -0.0049
| 0.24
| 1,106.9556
| 0.136216
| -384.647415
| -384.639697
| -384.638753
| -384.679538
| 30.329
|
C#CC1CC=CC2OC12
|
C#CC1CC=CC2OC12
| true
|
CCC1CCCC2CC12
|
C1=CC2OC2CC1
| 120.151
| 34.741
| 0.9631
| 1
| 0
|
81,515
| 2.25228
| 1.9759
| 1.19355
| 2.0339
| 71.13
| -0.2433
| 0.0185
| 0.2617
| 1,007.5045
| 0.122633
| -437.761555
| -437.753481
| -437.752537
| -437.793544
| 32.375
|
NC1(C#C)C2OC1C2O
|
C#CC1(N)C2OC1C2O
| false
|
CCC1(C)C2CC1C2C
|
C1C2CC1O2
| 125.127
| 30.4192
| -1.541
| 3
| 2
|
40,614
| 3.68311
| 1.31872
| 1.16238
| 2.859
| 75.19
| -0.2235
| 0.057
| 0.2804
| 1,086.4808
| 0.147964
| -401.815561
| -401.808155
| -401.807211
| -401.847912
| 29.046
|
C1OC1C1C2C3CN3C12
|
C1OC1C1C2C3CN3C12
| true
|
C1CC1C1C2C3CC3C12
|
C1OC1C1C2C3CN3C12
| 123.155
| 31.002
| -0.3024
| 2
| 0
|
122,547
| 3.38056
| 0.67509
| 0.61738
| 1.8189
| 79.94
| -0.2206
| 0.0688
| 0.2894
| 1,850.7231
| 0.192767
| -441.434507
| -441.423918
| -441.422973
| -441.471136
| 37.713
|
OCCCN1CC1CO
|
OCCCN1CC1CO
| true
|
CCCCC1CC1CC
|
C1CN1
| 131.175
| 34.1496
| -0.9547
| 3
| 2
|
93,879
| 2.01818
| 1.66428
| 1.04451
| 4.6857
| 79.85
| -0.2259
| 0.0311
| 0.257
| 1,195.7725
| 0.172404
| -399.33353
| -399.324275
| -399.323331
| -399.367742
| 34.347
|
CN1CCC(N)C1C#N
|
CN1CCC(N)C1C#N
| true
|
CCC1C(C)CCC1C
|
C1CCNC1
| 125.175
| 34.6234
| -0.45862
| 3
| 1
|
73,023
| 3.037
| 1.19962
| 1.03005
| 2.047
| 83.38
| -0.2248
| 0.0795
| 0.3043
| 1,256.4174
| 0.18355
| -383.197631
| -383.188985
| -383.188041
| -383.231209
| 33.243
|
CC12CCN1C2C1CN1
|
CC12CCN1C2C1CN1
| true
|
CC12CCC1C2C1CC1
|
C1NC1C1C2CCN21
| 124.187
| 35.3067
| -0.1952
| 2
| 1
|
83,989
| 2.58757
| 1.68165
| 1.38888
| 1.444
| 72.89
| -0.232
| 0.0157
| 0.2477
| 998.4703
| 0.149108
| -439.067685
| -439.059783
| -439.058839
| -439.100259
| 29.923
|
CC1C2OCOC=NC12
|
CC1C2N=COCOC12
| false
|
CC1C2CCCCCC12
|
C1=NC2CC2OCO1
| 127.143
| 32.269
| 0.4059
| 3
| 0
|
97,545
| 2.81715
| 0.7449
| 0.71402
| 2.8075
| 89.77
| -0.2404
| -0.0234
| 0.217
| 1,754.6917
| 0.178373
| -387.087289
| -387.075971
| -387.075027
| -387.124944
| 39.418
|
CCC#CC(C)(C)C=O
|
CCC#CC(C)(C)C=O
| true
|
CCCCC(C)(C)CC
| 124.183
| 37.912
| 1.6249
| 1
| 0
|
|
81,165
| 2.49446
| 1.66924
| 1.25413
| 2.7363
| 75.52
| -0.2464
| -0.034
| 0.2125
| 1,053.1079
| 0.158821
| -423.012316
| -423.004033
| -423.003089
| -423.045385
| 31.514
|
CC1C2CC1(OC2)C=O
|
CC1C2COC1(C=O)C2
| false
|
CCC12CCC(C1)C2C
|
C1OC2CC1C2
| 126.155
| 32.018
| 0.6103
| 2
| 0
|
110,812
| 2.3662
| 1.59706
| 1.20343
| 1.6102
| 74.24
| -0.2338
| 0.0186
| 0.2525
| 1,079.6095
| 0.133481
| -421.719675
| -421.711006
| -421.710062
| -421.753293
| 31.908
|
COC1C2OC(C#C)C12
|
C#CC1OC2C(OC)C12
| false
|
CCC1CC2C(CC)C12
|
C1OC2CC12
| 124.139
| 31.781
| 0.0318
| 2
| 0
|
107,368
| 3.3829
| 1.15458
| 0.97644
| 1.8708
| 71.38
| -0.2512
| -0.0289
| 0.2223
| 1,210.6633
| 0.147993
| -439.088775
| -439.080484
| -439.07954
| -439.122197
| 31.447
|
OCC12CC(=O)CC1N2
|
O=C1CC2NC2(CO)C1
| false
|
CCC12CC(C)CC1C2
|
O=C1CC2NC2C1
| 127.143
| 30.9815
| -0.9478
| 3
| 2
|
54,151
| 2.48926
| 1.49121
| 1.11176
| 5.3065
| 69.37
| -0.2457
| 0.0138
| 0.2595
| 1,118.9323
| 0.146436
| -476.250646
| -476.241694
| -476.24075
| -476.283743
| 34.624
|
CC1([NH3+])CC1(O)C([O-])=O
|
CC1([NH3+])CC1(O)C(=O)[O-]
| false
|
CC(C)C1(C)CC1(C)C
|
C1CC1
| 131.131
| 25.8669
| -3.1283
| 3
| 2
|
47,065
| 3.71242
| 1.34954
| 1.06718
| 2.2313
| 67.97
| -0.2432
| 0.0552
| 0.2984
| 1,086.1946
| 0.139755
| -455.170034
| -455.162673
| -455.161729
| -455.202225
| 28.255
|
O=C1NCC2OCC2N1
|
O=C1NCC2OCC2N1
| true
|
CC1CCC2CCC2C1
|
O=C1NCC2OCC2N1
| 128.131
| 30.0624
| -0.9334
| 2
| 2
|
85,420
| 2.31323
| 1.40335
| 1.09982
| 4.0111
| 82.18
| -0.2334
| 0.0394
| 0.2727
| 1,219.4969
| 0.193849
| -404.415833
| -404.40629
| -404.405346
| -404.44947
| 37.174
|
CC1CC(=O)NC1(C)C
|
CC1CC(=O)NC1(C)C
| true
|
CC1CC(C)C(C)(C)C1
|
O=C1CCCN1
| 127.187
| 36.0027
| 0.921
| 1
| 1
|
16,065
| 2.91487
| 1.66135
| 1.37367
| 0.2218
| 82.15
| -0.2392
| 0.0852
| 0.3244
| 1,052.5488
| 0.200456
| -313.052425
| -313.043766
| -313.042822
| -313.085219
| 33.265
|
CCC12CCC1C2C
|
CCC12CCC1C2C
| true
|
CCC12CCC1C2C
|
C1CC2CC12
| 110.2
| 34.612
| 2.4425
| 0
| 0
|
72,115
| 2.79012
| 1.88318
| 1.49981
| 2.0801
| 67.95
| -0.2382
| -0.0254
| 0.2128
| 896.6271
| 0.125668
| -437.82986
| -437.823001
| -437.822057
| -437.860868
| 27.644
|
OC12CN3CC1C3C2=O
|
O=C1C2C3CN2CC13O
| false
|
CC1C2C3CC2C1(C)C3
|
O=C1C2CN3CC2C13
| 125.127
| 28.8078
| -1.3858
| 3
| 1
|
113,497
| 3.46274
| 0.97088
| 0.87558
| 2.7784
| 82.01
| -0.2533
| 0.0274
| 0.2807
| 1,408.0215
| 0.170679
| -403.139886
| -403.130838
| -403.129894
| -403.174021
| 33.619
|
CCC1CC11COC1=N
|
CCC1CC12COC2=N
| false
|
CCC1CC12CCC2C
|
N=C1OCC12CC2
| 125.171
| 34.5097
| 1.41017
| 2
| 1
|
86,185
| 2.36037
| 1.28907
| 1.04322
| 0.8862
| 81.09
| -0.2496
| 0.0667
| 0.3163
| 1,286.1093
| 0.204943
| -425.451192
| -425.44122
| -425.440276
| -425.485888
| 38.546
|
CC1CC(O)C(C)(O)C1
|
CC1CC(O)C(C)(O)C1
| true
|
CC1CC(C)C(C)(C)C1
|
C1CCCC1
| 130.187
| 35.0286
| 0.5282
| 2
| 2
|
96,442
| 2.3395
| 1.55352
| 1.07978
| 1.6635
| 85.01
| -0.2552
| 0.0794
| 0.3346
| 1,215.7601
| 0.20795
| -388.296851
| -388.288251
| -388.287307
| -388.329845
| 34.123
|
CC1CCCCC2OC12
|
CC1CCCCC2OC12
| true
|
CC1CCCCC2CC12
|
C1CCC2OC2CC1
| 126.199
| 36.293
| 1.9639
| 1
| 0
|
69,681
| 3.16656
| 1.39029
| 1.24337
| 2.6071
| 78.66
| -0.2237
| 0.0387
| 0.2624
| 1,069.1535
| 0.133352
| -384.575009
| -384.566876
| -384.565932
| -384.607302
| 31.985
|
CC12OC1C1C(C#C)C21
|
C#CC1C2C3OC3(C)C12
| false
|
CCC1C2C3CC3(C)C12
|
C1C2C1C1OC21
| 120.151
| 32.581
| 0.6529
| 1
| 0
|
435
| 4.53978
| 4.15272
| 2.54101
| 2.3269
| 49.4
| -0.2442
| 0.0626
| 0.3069
| 539.14
| 0.118783
| -307.544728
| -307.538101
| -307.537157
| -307.575262
| 23.068
|
CC1OCC1O
|
CC1OCC1O
| true
|
CC1CCC1C
|
C1COC1
| 88.106
| 21.4208
| -0.234
| 2
| 1
|
73,952
| 2.51251
| 1.36899
| 0.92539
| 0.9613
| 95.18
| -0.2154
| -0.0066
| 0.2088
| 1,300.8464
| 0.182573
| -349.960276
| -349.951085
| -349.950141
| -349.993828
| 35.464
|
CC1=C(CCCC1)C#C
|
C#CC1=C(C)CCCC1
| false
|
CCC1CCCCC1C
|
C1=CCCCC1
| 120.195
| 40.001
| 2.5101
| 0
| 0
|
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