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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
16,773
| 4.12086
| 1.55868
| 1.40168
| 2.6487
| 66.65
| -0.2374
| 0.0821
| 0.3195
| 939.6587
| 0.155144
| -384.922971
| -384.915631
| -384.914687
| -384.954911
| 28.243
|
OCC1CC2CC2O1
|
OCC1CC2CC2O1
| true
|
CCC1CC2CC2C1
|
C1CC2CC2O1
| 114.144
| 28.4708
| 0.1561
| 2
| 1
|
59,995
| 2.3903
| 1.11589
| 0.85546
| 2.2217
| 85.95
| -0.2361
| 0.0718
| 0.308
| 1,471.1885
| 0.215356
| -405.525049
| -405.514236
| -405.513292
| -405.561481
| 39.619
|
CC(C)OC(C)C1CN1
|
CC(C)OC(C)C1CN1
| true
|
CC(C)CC(C)C1CC1
|
C1CN1
| 129.203
| 37.4737
| 0.7717
| 2
| 1
|
119,611
| 4.2453
| 0.90394
| 0.83067
| 2.3543
| 78.74
| -0.2513
| 0.0828
| 0.3342
| 1,471.0877
| 0.182234
| -424.218363
| -424.209336
| -424.208392
| -424.25263
| 33.504
|
CCCC12COCC1O2
|
CCCC12COCC1O2
| true
|
CCCC12CCCC1C2
|
C1OCC2OC12
| 128.171
| 33.331
| 0.9543
| 2
| 0
|
65,581
| 3.37862
| 1.23692
| 1.20183
| 1.3697
| 80.05
| -0.2577
| 0.0548
| 0.3125
| 1,115.9064
| 0.158549
| -385.854803
| -385.84643
| -385.845486
| -385.887221
| 33.234
|
CC1(CC2OC2C1)C#C
|
C#CC1(C)CC2OC2C1
| false
|
CCC1(C)CC2CC2C1
|
C1CC2OC2C1
| 122.167
| 34.835
| 1.1871
| 1
| 0
|
132,854
| 3.01197
| 1.35903
| 0.94186
| 1.3182
| 74.39
| -0.2122
| -0.0507
| 0.1615
| 1,154.2389
| 0.111998
| -461.942855
| -461.935088
| -461.934144
| -461.975172
| 29.485
|
CC1=CC(F)=COC1=N
|
Cc1cc(F)coc1=N
| false
|
CC1CCC(C)C(C)C1
|
N=c1cccco1
| 127.118
| 29.2577
| 1.20659
| 2
| 1
|
99,736
| 1.96952
| 1.34084
| 0.87963
| 5.9524
| 78.51
| -0.2475
| 0.0269
| 0.2744
| 1,381.3976
| 0.193941
| -441.527698
| -441.51752
| -441.516576
| -441.562747
| 37.986
|
CC(C)C(C[NH3+])C([O-])=O
|
CC(C)C(C[NH3+])C(=O)[O-]
| false
|
CCC(C(C)C)C(C)C
| 131.175
| 31.0901
| -1.7496
| 2
| 1
|
|
15,953
| 3.10154
| 1.90164
| 1.34636
| 1.7061
| 70.71
| -0.2506
| 0.041
| 0.2915
| 922.6945
| 0.129201
| -346.536988
| -346.529433
| -346.528489
| -346.568824
| 28.702
|
C#CC1CCC11CO1
|
C#CC1CCC12CO2
| false
|
CCC1CCC12CC2
|
C1CC2(C1)CO2
| 108.14
| 30.24
| 0.7986
| 1
| 0
|
36,388
| 6.03205
| 0.67103
| 0.65545
| 4.6992
| 76.05
| -0.2753
| 0.0234
| 0.2987
| 1,654.9294
| 0.121783
| -400.702721
| -400.693433
| -400.692489
| -400.738178
| 32.627
|
C#CCC1OC1CC#N
|
C#CCC1OC1CC#N
| true
|
CCCC1CC1CCC
|
C1CO1
| 121.139
| 32.341
| 0.69078
| 2
| 0
|
85,759
| 3.24076
| 1.19572
| 1.01598
| 4.1959
| 75.39
| -0.2743
| 0.034
| 0.3083
| 1,179.3391
| 0.149302
| -401.96043
| -401.952355
| -401.95141
| -401.993143
| 31.094
|
OC1CC(C#N)C2CC12
|
N#CC1CC(O)C2CC12
| false
|
CCC1CC(C)C2CC12
|
C1CC2CC2C1
| 123.155
| 31.3238
| 0.52688
| 2
| 1
|
84,351
| 3.2663
| 1.272
| 1.02159
| 3.6904
| 77.74
| -0.2647
| -0.0016
| 0.2631
| 1,174.3452
| 0.147683
| -401.973837
| -401.965144
| -401.9642
| -402.007105
| 32.726
|
CC1C=CC(C#N)C1O
|
CC1C=CC(C#N)C1O
| true
|
CCC1CCC(C)C1C
|
C1=CCCC1
| 123.155
| 33.4138
| 0.69298
| 2
| 1
|
124,133
| 7.01669
| 0.73556
| 0.6714
| 4.3141
| 86.95
| -0.2243
| -0.0044
| 0.2199
| 1,662.1986
| 0.123973
| -396.912921
| -396.903766
| -396.902822
| -396.949232
| 30.965
|
CC#CC1=CN(C)N=N1
|
CC#Cc1cn(C)nn1
| false
|
CCCC1CCC(C)C1
|
c1c[nH]nn1
| 121.143
| 33.555
| 0.1865
| 3
| 0
|
43,191
| 2.54275
| 1.68458
| 1.22577
| 2.9611
| 80.54
| -0.2326
| -0.0172
| 0.2154
| 1,067.0643
| 0.159796
| -385.872659
| -385.864752
| -385.863808
| -385.905333
| 30.613
|
O=C1C2CCC2C11CC1
|
O=C1C2CCC2C12CC2
| false
|
CC1C2CCC2C12CC2
|
O=C1C2CCC2C12CC2
| 122.167
| 32.888
| 1.3755
| 1
| 0
|
27,899
| 1.98538
| 1.92032
| 0.98803
| 1.4672
| 73.83
| -0.2634
| -0.0376
| 0.2258
| 1,165.2185
| 0.124588
| -434.158992
| -434.150339
| -434.149395
| -434.194385
| 30.286
|
CC1=NC(O)=NC(C)=N1
|
Cc1nc(C)nc(O)n1
| false
|
CC1CC(C)CC(C)C1
|
c1ncncn1
| 125.131
| 30.9658
| 0.19404
| 4
| 1
|
51,228
| 3.81056
| 1.27999
| 1.16825
| 2.8488
| 72.83
| -0.2295
| 0.0188
| 0.2482
| 1,073.7552
| 0.137326
| -417.946118
| -417.938708
| -417.937763
| -417.978647
| 28.485
|
O=CNC12CN3CC1C23
|
O=CNC12CN3CC1C32
| false
|
CCCC12CC3CC1C32
|
C1C2C3CN1C23
| 124.143
| 30.7817
| -1.2012
| 2
| 1
|
32,486
| 6.67527
| 0.8724
| 0.77744
| 4.6868
| 75.95
| -0.2158
| -0.0704
| 0.1454
| 1,402.092
| 0.112666
| -453.977494
| -453.969167
| -453.968223
| -454.010828
| 29.491
|
CNC1=COC(C=O)=N1
|
CNc1coc(C=O)n1
| false
|
CCC1CCC(CC)C1
|
c1cocn1
| 126.115
| 31.4372
| 0.5288
| 4
| 1
|
53,491
| 3.59516
| 0.78772
| 0.75406
| 3.2304
| 80.98
| -0.2505
| -0.0287
| 0.2218
| 1,587.0011
| 0.153943
| -423.017223
| -423.005944
| -423.005
| -423.056191
| 38.379
|
CC#CCC(C)(O)C=O
|
CC#CCC(C)(O)C=O
| true
|
CCCCC(C)(C)CC
| 126.155
| 34.7548
| 0.3497
| 2
| 1
|
|
118,175
| 1.8087
| 1.32771
| 0.83121
| 6.8469
| 79
| -0.2359
| 0.0386
| 0.2744
| 1,426.2396
| 0.194647
| -441.526711
| -441.516657
| -441.515713
| -441.56271
| 36.951
|
CC(CC[NH3+])CC([O-])=O
|
CC(CC[NH3+])CC(=O)[O-]
| false
|
CCCC(C)CC(C)C
| 131.175
| 31.1601
| -1.6055
| 2
| 1
|
|
24,430
| 3.38776
| 1.55823
| 1.1112
| 1.4884
| 78.05
| -0.186
| 0.0293
| 0.2152
| 1,072.9391
| 0.15178
| -401.985105
| -401.978083
| -401.977139
| -402.016393
| 28.499
|
C1CNC2=C(C1)OC=C2
|
c1cc2c(o1)CCCN2
| false
|
C1CCC2CCCC2C1
|
c1cc2c(o1)CCCN2
| 123.155
| 35.5187
| 1.6377
| 2
| 1
|
29,212
| 3.22581
| 1.38818
| 0.97081
| 6.3352
| 69.59
| -0.2087
| -0.0309
| 0.1778
| 1,111.658
| 0.101126
| -473.881615
| -473.873624
| -473.87268
| -473.913813
| 30.564
|
NC1=CC(=O)OC=C1O
|
Nc1cc(=O)occ1O
| false
|
CC1CCC(C)C(C)C1
|
O=c1cccco1
| 127.099
| 31.0552
| -0.0724
| 4
| 2
|
117,285
| 4.71431
| 0.67765
| 0.59939
| 5.3849
| 78.68
| -0.2445
| 0.0108
| 0.2553
| 1,858.2408
| 0.17054
| -436.526113
| -436.51565
| -436.514706
| -436.562508
| 37.301
|
CCCC(=N)NC(N)=O
|
CCCC(=N)NC(N)=O
| true
|
CCCC(C)CC(C)C
| 129.163
| 35.3538
| 0.43207
| 2
| 3
|
|
448
| 6.60272
| 3.33567
| 2.39369
| 2.8451
| 52.83
| -0.235
| -0.0124
| 0.2226
| 547.0211
| 0.120921
| -270.47247
| -270.466895
| -270.465951
| -270.501576
| 20.712
|
O=C1CCCC1
|
O=C1CCCC1
| true
|
CC1CCCC1
|
O=C1CCCC1
| 84.118
| 23.475
| 1.1295
| 1
| 0
|
7,031
| 6.86293
| 1.07405
| 0.94138
| 7.5775
| 60.5
| -0.2519
| -0.0299
| 0.2221
| 1,145.8925
| 0.094952
| -431.962017
| -431.953702
| -431.952758
| -431.99594
| 27.706
|
N=CNC(=O)NC=O
|
N=CNC(=O)NC=O
| true
|
CCCC(C)CCC
| 115.092
| 26.5151
| -0.95093
| 3
| 3
|
|
54,043
| 2.47387
| 1.13883
| 0.83116
| 4.417
| 70.59
| -0.2902
| -0.058
| 0.2322
| 1,323.0318
| 0.110071
| -416.852883
| -416.843275
| -416.84233
| -416.88878
| 32.441
|
CC(=O)C(CC#N)C#N
|
CC(=O)C(C#N)CC#N
| false
|
CCCC(CC)C(C)C
| 122.127
| 30.014
| 0.62886
| 3
| 0
|
|
31,953
| 3.19008
| 0.97014
| 0.81571
| 1.2738
| 88.4
| -0.1777
| 0.0508
| 0.2285
| 1,502.0019
| 0.183472
| -383.305438
| -383.295615
| -383.29467
| -383.341092
| 35.805
|
CCC1=CC=C(NC)N1
|
CCc1ccc(NC)[nH]1
| false
|
CCC1CCC(CC)C1
|
c1cc[nH]c1
| 124.187
| 39.7174
| 1.6188
| 1
| 2
|
35,915
| 2.75532
| 1.51991
| 1.20393
| 4.7273
| 75
| -0.2691
| 0.0319
| 0.301
| 1,059.8316
| 0.15034
| -401.952138
| -401.94455
| -401.943606
| -401.984396
| 29.399
|
N#CC1COCC2CC12
|
N#CC1COCC2CC12
| true
|
CCC1CCCC2CC12
|
C1CC2CC2CO1
| 123.155
| 31.519
| 0.79248
| 2
| 0
|
47,154
| 3.32632
| 1.13479
| 0.85502
| 4.0955
| 71.9
| -0.2608
| -0.0378
| 0.223
| 1,257.4622
| 0.113564
| -416.87528
| -416.867043
| -416.866099
| -416.909181
| 29.304
|
O=C1NCC=C1CC#N
|
N#CCC1=CCNC1=O
| false
|
CCCC1CCCC1C
|
O=C1C=CCN1
| 122.127
| 31.3227
| -0.04372
| 2
| 1
|
85,595
| 2.90962
| 1.41845
| 0.99981
| 2.3721
| 71.19
| -0.2319
| -0.0001
| 0.2318
| 1,150.1574
| 0.136927
| -455.182181
| -455.17365
| -455.172706
| -455.215851
| 30.712
|
CN1CC(=O)OCC1=N
|
CN1CC(=O)OCC1=N
| true
|
CC1CCC(C)C(C)C1
|
N=C1COC(=O)CN1
| 128.131
| 31.3157
| -0.54773
| 3
| 1
|
9,565
| 4.46302
| 1.32312
| 1.2321
| 2.6812
| 70.37
| -0.2689
| -0.0062
| 0.2627
| 987.7715
| 0.105532
| -341.538063
| -341.529923
| -341.528978
| -341.570421
| 29.468
|
CC1(NC1C#C)C#N
|
C#CC1NC1(C)C#N
| false
|
CCC1CC1(C)CC
|
C1CN1
| 106.128
| 29.7747
| -0.12632
| 2
| 1
|
58,694
| 3.12805
| 1.01065
| 0.85379
| 1.4992
| 71.85
| -0.2528
| -0.0305
| 0.2223
| 1,362.7539
| 0.15591
| -460.148619
| -460.138884
| -460.13794
| -460.183795
| 35.358
|
CC(O)C1(CC=O)CO1
|
CC(O)C1(CC=O)CO1
| true
|
CCCC1(C(C)C)CC1
|
C1CO1
| 130.143
| 31.0448
| -0.2748
| 3
| 1
|
52,115
| 3.88425
| 0.89721
| 0.81799
| 3.5606
| 81.06
| -0.2433
| 0.0336
| 0.2769
| 1,444.0661
| 0.171727
| -403.147189
| -403.138327
| -403.137383
| -403.182303
| 32.722
|
O=CNCC12CC1CC2
|
O=CNCC12CCC1C2
| false
|
CCCCC12CCC1C2
|
C1CC2CC12
| 125.171
| 33.8407
| 0.5325
| 1
| 1
|
83,051
| 2.57212
| 1.4641
| 1.21266
| 1.07
| 88.19
| -0.2224
| 0.0126
| 0.235
| 1,117.8764
| 0.158665
| -348.724142
| -348.715646
| -348.714701
| -348.756729
| 33.493
|
CC1C2CC=CC12C#C
|
C#CC12C=CCC1C2C
| false
|
CCC12CCCC1C2C
|
C1=CC2CC2C1
| 118.179
| 37.677
| 1.8318
| 0
| 0
|
17,008
| 3.872
| 2.18347
| 1.93095
| 2.8975
| 67.09
| -0.2346
| 0.0728
| 0.3075
| 762.2953
| 0.14487
| -363.806855
| -363.80057
| -363.799625
| -363.836914
| 25.372
|
C1CC23COCC12N3
|
C1CC23COCC12N3
| true
|
C1CC23CCC2(C1)C3
|
C1CC23COCC12N3
| 111.144
| 28.6507
| -0.1088
| 2
| 1
|
34,794
| 2.49779
| 1.52045
| 1.11706
| 3.8334
| 68
| -0.2933
| -0.0333
| 0.26
| 1,042.4555
| 0.089112
| -415.551127
| -415.543821
| -415.542877
| -415.583212
| 27.07
|
N#CC1C2CC1(O2)C#N
|
N#CC1C2CC1(C#N)O2
| false
|
CCC1C2CC1(CC)C2
|
C1C2CC1O2
| 120.111
| 26.937
| 0.19106
| 3
| 0
|
45,796
| 2.71041
| 1.65193
| 1.20433
| 3.1674
| 79.01
| -0.2334
| 0.0018
| 0.2351
| 1,050.9583
| 0.14966
| -401.936208
| -401.9286
| -401.927656
| -401.968575
| 29.96
|
N=C1CC=CC2CC2O1
|
N=C1CC=CC2CC2O1
| true
|
CC1CCCC2CC2C1
|
N=C1CC=CC2CC2O1
| 123.155
| 34.4637
| 1.32867
| 2
| 1
|
25,074
| 3.3949
| 1.68751
| 1.25511
| 4.0431
| 71.96
| -0.1919
| 0.0196
| 0.2115
| 957.3972
| 0.115013
| -416.793862
| -416.787153
| -416.786209
| -416.824919
| 26.702
|
O=C1NC=C2C3CC3N12
|
O=c1[nH]cc2n1C1CC21
| false
|
CC1CCC2C3CC3C12
|
O=c1[nH]cc2n1C1CC21
| 122.127
| 31.4477
| 0.2184
| 2
| 1
|
110,010
| 2.00357
| 1.518
| 0.99421
| 1.5711
| 87.73
| -0.2333
| 0.0257
| 0.259
| 1,301.4143
| 0.205454
| -388.314735
| -388.30495
| -388.304006
| -388.348996
| 37.474
|
CCC1C(O)CC=C1C
|
CCC1C(C)=CCC1O
| false
|
CCC1C(C)CCC1C
|
C1=CCCC1
| 126.199
| 38.1618
| 1.7235
| 1
| 1
|
83,123
| 2.03752
| 1.77822
| 1.40475
| 2.3553
| 75.34
| -0.2349
| -0.009
| 0.2259
| 1,040.8865
| 0.158935
| -423.050686
| -423.041961
| -423.041017
| -423.083809
| 33.207
|
CC12C(O)C1CCC2=O
|
CC12C(=O)CCC1C2O
| false
|
CC1CCC2C(C)C12C
|
O=C1CCC2CC12
| 126.155
| 31.8448
| 0.3463
| 2
| 1
|
12,520
| 2.82073
| 2.27423
| 1.6841
| 0.2683
| 81.85
| -0.2103
| -0.033
| 0.1774
| 858.8287
| 0.155964
| -310.689698
| -310.682514
| -310.68157
| -310.720638
| 28.436
|
CC1C=CC=CC=C1
|
CC1C=CC=CC=C1
| true
|
CC1CCCCCC1
|
C1=CC=CCC=C1
| 106.168
| 36.584
| 2.3047
| 0
| 0
|
85,975
| 3.25322
| 1.03646
| 0.97769
| 0.9314
| 90.32
| -0.2221
| 0.0865
| 0.3086
| 1,386.7283
| 0.216323
| -368.376678
| -368.366948
| -368.366004
| -368.411385
| 37.65
|
CC1CC(C)(C1)N1CC1
|
CC1CC(C)(N2CC2)C1
| false
|
CC1CC(C)(C2CC2)C1
|
C1CC(N2CC2)C1
| 125.215
| 38.376
| 1.4906
| 1
| 0
|
39,801
| 3.55475
| 1.46827
| 1.1961
| 1.8752
| 65.87
| -0.2594
| 0.0521
| 0.3115
| 1,006.6564
| 0.110828
| -457.617946
| -457.610907
| -457.609963
| -457.649354
| 27.572
|
C1OC11C2OC1C21CO1
|
C1OC12C1OC2C12CO2
| false
|
C1C2C3(CC3)C1C21CC1
|
C1OC12C1OC2C12CO2
| 126.111
| 26.027
| -0.6946
| 3
| 0
|
131,521
| 3.04744
| 1.55385
| 1.13567
| 1.6804
| 73.95
| -0.241
| 0.0109
| 0.2519
| 1,055.1893
| 0.139633
| -418.031425
| -418.024046
| -418.023101
| -418.063325
| 28.805
|
OC1CCC2=NNC=C12
|
OC1CCc2n[nH]cc21
| false
|
CC1CCC2CCCC12
|
c1[nH]nc2c1CCC2
| 124.143
| 31.8685
| 0.3893
| 2
| 2
|
55,878
| 3.27358
| 0.97156
| 0.81432
| 1.7004
| 74.53
| -0.2551
| -0.0241
| 0.231
| 1,391.6822
| 0.133526
| -418.004032
| -417.994623
| -417.993679
| -418.039348
| 32.86
|
CC(=O)CN1CC1C#N
|
CC(=O)CN1CC1C#N
| true
|
CCC1CC1CC(C)C
|
C1CN1
| 124.143
| 31.655
| -0.21682
| 3
| 0
|
49,773
| 2.19553
| 1.62726
| 1.00275
| 2.7693
| 74.74
| -0.2454
| -0.0287
| 0.2167
| 1,131.1808
| 0.114435
| -413.008574
| -413.000424
| -412.99948
| -413.042473
| 28.523
|
N=CN1C=NCC1C#N
|
N#CC1CN=CN1C=N
| false
|
CCC1CCCC1CC
|
C1=NCCN1
| 122.131
| 33.3827
| -0.17045
| 3
| 1
|
27,290
| 3.09743
| 1.60744
| 1.08449
| 3.5201
| 75.71
| -0.1722
| 0.0511
| 0.2233
| 1,072.2975
| 0.139396
| -418.025144
| -418.017639
| -418.016695
| -418.056997
| 29.307
|
OC1=C2NCCN2C=C1
|
Oc1ccn2c1NCC2
| false
|
CC1CCC2CCCC12
|
c1cc2n(c1)CCN2
| 124.143
| 34.5865
| 0.6192
| 3
| 2
|
105,944
| 4.4771
| 1.33932
| 1.28698
| 1.9332
| 70.45
| -0.2359
| 0.0772
| 0.3131
| 1,013.1906
| 0.135867
| -421.721084
| -421.714058
| -421.713114
| -421.752667
| 27.831
|
COC12C3C1C1OC3C21
|
COC12C3C4OC3C1C42
| false
|
CCC12C3C4CC3C1C42
|
O1C2C3C1C1C2C31
| 124.139
| 28.871
| 0.0284
| 2
| 0
|
111,964
| 3.29729
| 1.20279
| 0.93883
| 4.1682
| 70.89
| -0.2503
| -0.0243
| 0.226
| 1,229.2282
| 0.136601
| -455.188362
| -455.179541
| -455.178597
| -455.222429
| 31.262
|
CN1C=NC(CO)C1=O
|
CN1C=NC(CO)C1=O
| true
|
CCC1CCC(C)C1C
|
O=C1CN=CN1
| 128.131
| 32.1358
| -1.1524
| 3
| 1
|
61,982
| 3.56152
| 0.70762
| 0.60773
| 3.905
| 82.22
| -0.2474
| 0.0293
| 0.2766
| 1,796.7059
| 0.167957
| -403.157781
| -403.146761
| -403.145817
| -403.195468
| 38.821
|
CC(CCC(N)=O)C#C
|
C#CC(C)CCC(N)=O
| false
|
CCC(C)CCC(C)C
| 125.171
| 36.4254
| 0.5212
| 1
| 1
|
|
7,035
| 7.08725
| 0.82461
| 0.76668
| 0.6112
| 61.05
| -0.2547
| -0.0469
| 0.2079
| 1,372.1393
| 0.102336
| -419.705362
| -419.696383
| -419.695439
| -419.742415
| 28.778
|
O=CCC(=O)CC=O
|
O=CCC(=O)CC=O
| true
|
CCCC(C)CCC
| 114.1
| 26.369
| -0.2665
| 3
| 0
|
|
22,191
| 2.42093
| 0.78035
| 0.59883
| 1.0885
| 91.25
| -0.2271
| -0.0193
| 0.2077
| 1,896.0791
| 0.167297
| -403.096304
| -403.085038
| -403.084094
| -403.134618
| 38.469
|
CCCC(=NO)C#CC
|
CC#CC(CCC)=NO
| false
|
CCCC(CC)CCC
| 125.171
| 37.5795
| 1.64
| 2
| 1
|
|
30,783
| 3.26298
| 1.2319
| 0.90867
| 0.359
| 80.91
| -0.1727
| 0.0509
| 0.2237
| 1,292.6799
| 0.15918
| -419.220827
| -419.210964
| -419.21002
| -419.256022
| 35.047
|
COC1=C(N)N(C)C=C1
|
COc1ccn(C)c1N
| false
|
CCC1CCC(C)C1C
|
c1cc[nH]c1
| 126.159
| 36.3774
| 0.6159
| 3
| 1
|
9,685
| 4.44949
| 1.09125
| 1.00142
| 1.6652
| 79.08
| -0.2533
| 0.0892
| 0.3425
| 1,301.8156
| 0.197569
| -350.206091
| -350.195998
| -350.195054
| -350.24137
| 36.224
|
CCC1OC1(C)CC
|
CCC1OC1(C)CC
| true
|
CCC1CC1(C)CC
|
C1CO1
| 114.188
| 33.86
| 1.9639
| 1
| 0
|
131,940
| 2.79708
| 1.62446
| 1.02898
| 3.7199
| 65.62
| -0.2209
| -0.0807
| 0.1401
| 1,043.6781
| 0.089939
| -489.821933
| -489.814601
| -489.813657
| -489.853941
| 27.532
|
NC1=COC=C1N(=O)=O
|
Nc1cocc1[N+](=O)[O-]
| false
|
CC(C)C1CCCC1C
|
c1ccoc1
| 128.087
| 29.7748
| 0.77
| 4
| 1
|
95,215
| 2.42442
| 1.72065
| 1.18916
| 0.4709
| 81.61
| -0.2147
| 0.0824
| 0.2971
| 1,120.5641
| 0.195373
| -404.325254
| -404.316691
| -404.315746
| -404.358092
| 34.072
|
CC1OCC2CN2C1C
|
CC1OCC2CN2C1C
| true
|
CC1CCC2CC2C1C
|
C1CN2CC2CO1
| 127.187
| 35.37
| 0.4778
| 2
| 0
|
77,508
| 1.96418
| 1.77544
| 1.30342
| 2.8283
| 63.94
| -0.2398
| 0.0573
| 0.2971
| 1,029.6906
| 0.133437
| -496.03422
| -496.025078
| -496.024133
| -496.067241
| 34.934
|
OC1C2(O)CC1(O)C2O
|
OC1C2(O)CC1(O)C2O
| true
|
CC1C2(C)CC1(C)C2C
|
C1C2CC1C2
| 132.115
| 26.5302
| -2.4123
| 4
| 4
|
44,846
| 3.43429
| 1.68717
| 1.54037
| 3.9014
| 72.36
| -0.2491
| 0.0242
| 0.2733
| 905.2131
| 0.139954
| -417.987794
| -417.981604
| -417.98066
| -418.018101
| 26.302
|
N=C1OC2CC1N1CC21
|
N=C1OC2CC1N1CC21
| true
|
CC1CC2CC1C1CC21
|
N=C1OC2CC1N1CC21
| 124.143
| 31.4987
| -0.18103
| 3
| 1
|
53,530
| 3.47966
| 0.7657
| 0.7107
| 1.3845
| 92.04
| -0.2336
| 0.0635
| 0.2972
| 1,726.8157
| 0.191469
| -367.176102
| -367.164996
| -367.164051
| -367.213731
| 39.26
|
CC#CCC1(C)NC1C
|
CC#CCC1(C)NC1C
| true
|
CCCCC1(C)CC1C
|
C1CN1
| 123.199
| 39.0697
| 1.1502
| 1
| 1
|
38,820
| 3.11405
| 1.78905
| 1.27689
| 1.9256
| 76.08
| -0.2376
| 0.0235
| 0.2611
| 982.8922
| 0.150429
| -401.927462
| -401.920546
| -401.919602
| -401.958825
| 27.884
|
C1C2CC3CN=COC123
|
C1=NCC2CC3CC23O1
| false
|
C1CCC23CC2CC3C1
|
C1=NCC2CC3CC23O1
| 123.155
| 33.389
| 0.8235
| 2
| 0
|
118,968
| 2.33517
| 1.04275
| 0.99539
| 0.9853
| 89.71
| -0.2508
| 0.0805
| 0.3313
| 1,441.0384
| 0.227167
| -389.479304
| -389.468592
| -389.467648
| -389.514728
| 39.831
|
COCC1(C)CCC1C
|
COCC1(C)CCC1C
| true
|
CCCC1(C)CCC1C
|
C1CCC1
| 128.215
| 38.381
| 2.069
| 1
| 0
|
51,212
| 3.3685
| 1.35808
| 1.27324
| 3.7631
| 73.34
| -0.2416
| 0.0176
| 0.2592
| 1,036.6531
| 0.136641
| -417.930762
| -417.923225
| -417.922281
| -417.963819
| 28.624
|
O=CNC12CN3C1CC23
|
O=CNC12CN3C1CC32
| false
|
CCCC12CC3C1CC32
|
C1C2C3CN2C13
| 124.143
| 30.8297
| -1.0587
| 2
| 1
|
13,638
| 6.26017
| 0.79435
| 0.74885
| 0.1426
| 84.47
| -0.2382
| 0.0649
| 0.303
| 1,583.9331
| 0.175175
| -311.838514
| -311.828694
| -311.82775
| -311.874994
| 34.18
|
CC#CCC1CC1C
|
CC#CCC1CC1C
| true
|
CCCCC1CC1C
|
C1CC1
| 108.184
| 35.338
| 2.0558
| 0
| 0
|
4,543
| 3.94779
| 1.73205
| 1.22226
| 2.1404
| 67.9
| -0.1945
| 0.0525
| 0.247
| 976.2318
| 0.130875
| -379.972694
| -379.964421
| -379.963477
| -380.005705
| 29.446
|
CN1C=C(C)N=C1O
|
Cc1cn(C)c(O)n1
| false
|
CC1CC(C)C(C)C1
|
c1c[nH]cn1
| 112.132
| 29.6098
| 0.43412
| 3
| 1
|
38,889
| 3.55838
| 1.5152
| 1.20037
| 1.0362
| 82.11
| -0.2268
| 0.0133
| 0.2401
| 1,059.1097
| 0.161309
| -385.861507
| -385.854405
| -385.853461
| -385.892825
| 29.207
|
C1C2OC3CCC3=CC12
|
C1=C2CCC2OC2CC12
| false
|
C1CC2CC3CC3CC12
|
C1=C2CCC2OC2CC12
| 122.167
| 34.085
| 1.4939
| 1
| 0
|
37,375
| 2.87881
| 2.01057
| 1.82479
| 1.2423
| 75.76
| -0.2193
| 0.0843
| 0.3036
| 861.2292
| 0.164073
| -385.875923
| -385.869961
| -385.869017
| -385.905766
| 26.718
|
C1C2C1C1CC3C(O1)C23
|
C1C2C3CC4C(O3)C4C12
| false
|
C1C2C3CC4C(C3)C4C12
|
C1C2C3CC4C(O3)C4C12
| 122.167
| 31.855
| 1.0396
| 1
| 0
|
61,383
| 2.99446
| 0.84361
| 0.80803
| 1.1888
| 68.9
| -0.2607
| -0.0885
| 0.1722
| 1,454.1339
| 0.120945
| -475.067503
| -475.057715
| -475.05677
| -475.103814
| 33.028
|
CC(NC(=O)C=O)C=O
|
CC(C=O)NC(=O)C=O
| false
|
CCC(C)CC(C)CC
| 129.115
| 29.7327
| -1.1111
| 3
| 1
|
|
22,024
| 2.55273
| 1.59714
| 0.98336
| 3.2102
| 74.54
| -0.1978
| -0.0462
| 0.1516
| 1,101.6889
| 0.10124
| -469.930835
| -469.922984
| -469.92204
| -469.962997
| 30.002
|
NC1=CON=CC1=NO
|
Nc1concc1=NO
| false
|
CCC1CCCCC1C
|
N=c1cconc1
| 127.103
| 28.2649
| -0.4533
| 5
| 2
|
105,775
| 2.21918
| 1.51013
| 1.18134
| 1.703
| 69.83
| -0.2593
| 0.0261
| 0.2854
| 1,099.7765
| 0.134638
| -458.913603
| -458.904787
| -458.903843
| -458.947455
| 32.443
|
OCC1(COCO1)C#C
|
C#CC1(CO)COCO1
| false
|
CCC1(CC)CCCC1
|
C1COCO1
| 128.127
| 30.5538
| -0.645
| 3
| 1
|
64,525
| 3.81757
| 1.44121
| 1.29733
| 3.2773
| 65.67
| -0.246
| -0.0405
| 0.2055
| 959.3478
| 0.111581
| -457.695146
| -457.688146
| -457.687202
| -457.726476
| 27.723
|
OC1(C=O)C2C3OC1C23
|
O=CC1(O)C2OC3C2C31
| false
|
CCC1(C)C2CC3C2C31
|
C1C2OC3C1C23
| 126.111
| 26.6548
| -1.0566
| 3
| 1
|
132,582
| 3.20002
| 1.39718
| 0.97842
| 1.0483
| 67.76
| -0.2467
| -0.0377
| 0.2091
| 1,119.7727
| 0.100621
| -478.0364
| -478.028595
| -478.027651
| -478.069322
| 28.563
|
CC1=NC=C(O)C(F)=N1
|
Cc1ncc(O)c(F)n1
| false
|
CC1CCC(C)C(C)C1
|
c1cncnc1
| 128.106
| 28.3918
| 0.62972
| 3
| 1
|
51,420
| 4.99482
| 1.06615
| 1.0484
| 5.2709
| 70.54
| -0.2406
| -0.0162
| 0.2244
| 1,144.5058
| 0.125354
| -437.845165
| -437.837868
| -437.836924
| -437.877455
| 27.727
|
O=COC1C2NC1C=C2
|
O=COC1C2C=CC1N2
| false
|
CCCC1C2CCC1C2
|
C1=CC2CC1N2
| 125.127
| 30.7887
| -0.5618
| 3
| 1
|
3,049
| 8.77999
| 1.21604
| 1.13227
| 3.7887
| 62.81
| -0.2472
| 0.0338
| 0.281
| 1,026.5195
| 0.137255
| -325.789564
| -325.782058
| -325.781114
| -325.822285
| 26.35
|
O=CNCC1CC1
|
O=CNCC1CC1
| true
|
CCCCC1CC1
|
C1CC1
| 99.133
| 26.7907
| 0.1424
| 1
| 1
|
69,902
| 2.93259
| 1.51881
| 1.15701
| 2.8225
| 74.16
| -0.2197
| -0.0265
| 0.1932
| 1,053.7698
| 0.134301
| -421.761097
| -421.753116
| -421.752172
| -421.79329
| 31.275
|
OC12CC1C1CC21C=O
|
O=CC12CC1C1CC12O
| false
|
CCC12CC1C1CC12C
|
C1C2C1C1CC21
| 124.139
| 29.6608
| -0.0438
| 2
| 1
|
43,597
| 3.27448
| 1.38756
| 1.11207
| 4.6465
| 65.78
| -0.2885
| -0.0156
| 0.2729
| 1,041.5765
| 0.10211
| -436.722004
| -436.714834
| -436.71389
| -436.754028
| 26.737
|
O=C1OC(C#N)C2CC12
|
N#CC1OC(=O)C2CC12
| false
|
CCC1CC(C)C2CC12
|
O=C1OCC2CC12
| 123.111
| 27.09
| 0.07148
| 3
| 0
|
2,510
| 3.40959
| 2.35867
| 1.45933
| 4.3677
| 51.87
| -0.3184
| -0.0403
| 0.2781
| 775.2676
| 0.076999
| -339.426816
| -339.419476
| -339.418532
| -339.458581
| 24.111
|
COC(C#N)C#N
|
COC(C#N)C#N
| true
|
CCC(CC)CC
| 96.089
| 22.023
| 0.04856
| 3
| 0
|
|
39,914
| 4.14868
| 1.47123
| 1.33974
| 2.4526
| 80.45
| -0.2212
| -0.0459
| 0.1754
| 974.9877
| 0.136266
| -384.562159
| -384.555552
| -384.554608
| -384.592871
| 27.573
|
C1OC11C=C2CC3C2C13
|
C1=C2CC3C2C3C12CO2
| false
|
C1C2CC3(CC3)C3C1C23
|
C1=C2CC3C2C3C12CO2
| 120.151
| 31.853
| 0.9613
| 1
| 0
|
14,614
| 13.0444
| 0.62143
| 0.60736
| 3.2247
| 64.4
| -0.2671
| -0.0391
| 0.228
| 1,691.9474
| 0.116055
| -399.800008
| -399.790995
| -399.790051
| -399.835502
| 29.08
|
O=CCCOCC#N
|
N#CCOCCC=O
| false
|
CCCCCCCC
| 113.116
| 27.113
| 0.11558
| 3
| 0
|
|
122,537
| 4.15316
| 0.57818
| 0.54657
| 1.0214
| 83.85
| -0.2428
| 0.0819
| 0.3247
| 2,083.6461
| 0.203547
| -425.394352
| -425.383433
| -425.382489
| -425.431546
| 38.534
|
COC1CC1CCCO
|
COC1CC1CCCO
| true
|
CCCCC1CC1CC
|
C1CC1
| 130.187
| 35.2238
| 0.7938
| 2
| 1
|
52,998
| 3.15152
| 0.94672
| 0.83622
| 1.822
| 91.66
| -0.2117
| 0.0392
| 0.2508
| 1,490.4427
| 0.169961
| -365.954118
| -365.944495
| -365.943551
| -365.990051
| 35.02
|
CC#CC12NC1CC2C
|
CC#CC12NC1CC2C
| true
|
CCCC12CC1CC2C
|
C1CC2NC12
| 121.183
| 36.8857
| 0.7601
| 1
| 1
|
125,634
| 2.34454
| 1.56182
| 0.96692
| 1.7209
| 70.92
| -0.2098
| 0.0422
| 0.252
| 1,180.3029
| 0.13696
| -455.169159
| -455.16039
| -455.159445
| -455.202582
| 32.456
|
CC1=NNC(O)=C1CO
|
Cc1n[nH]c(O)c1CO
| false
|
CCC1C(C)CCC1C
|
c1cn[nH]c1
| 128.131
| 30.9123
| -0.08398
| 3
| 3
|
46,357
| 3.34167
| 1.13731
| 0.99229
| 3.4216
| 81.13
| -0.2352
| 0.0336
| 0.2688
| 1,272.6403
| 0.172265
| -403.162621
| -403.154083
| -403.153138
| -403.19733
| 31.505
|
O=C1CCN1C1CCC1
|
O=C1CCN1C1CCC1
| true
|
CC1CCC1C1CCC1
|
O=C1CCN1C1CCC1
| 125.171
| 33.969
| 0.7712
| 1
| 0
|
94,353
| 2.69867
| 1.10569
| 1.0173
| 3.6444
| 78.02
| -0.2362
| -0.0204
| 0.2158
| 1,270.846
| 0.157111
| -423.004986
| -422.995933
| -422.994989
| -423.039376
| 33.116
|
CC1COC11CC1C=O
|
CC1COC12CC2C=O
| false
|
CCC1CC12CCC2C
|
C1CC2(CC2)O1
| 126.155
| 32.018
| 0.6103
| 2
| 0
|
14,019
| 4.91539
| 1.14453
| 1.06662
| 1.9416
| 75.55
| -0.2392
| 0.0721
| 0.3114
| 1,187.4327
| 0.176555
| -348.970041
| -348.961579
| -348.960635
| -349.00332
| 31.09
|
CCC1CC11COC1
|
CCC1CC12COC2
| false
|
CCC1CC12CCC2
|
C1CC12COC2
| 112.172
| 31.65
| 1.4329
| 1
| 0
|
15,168
| 4.8094
| 0.95046
| 0.8342
| 2.9426
| 75.48
| -0.2421
| 0.0282
| 0.2703
| 1,397.2934
| 0.16414
| -365.036685
| -365.0275
| -365.026556
| -365.071633
| 31.827
|
COC=NCC1CC1
|
COC=NCC1CC1
| true
|
CCCCCC1CC1
|
C1CC1
| 113.16
| 33.092
| 1.0711
| 2
| 0
|
126,761
| 2.58373
| 1.35243
| 0.949
| 1.8336
| 74.94
| -0.2288
| 0.0352
| 0.2639
| 1,264.5495
| 0.148126
| -435.315188
| -435.305998
| -435.305053
| -435.349926
| 32.886
|
CCN1N=C(C)N=C1O
|
CCn1nc(C)nc1O
| false
|
CCC1CC(C)CC1C
|
c1nc[nH]n1
| 127.147
| 32.0978
| 0.31202
| 4
| 1
|
36,671
| 3.28906
| 0.78923
| 0.67421
| 4.8268
| 79.69
| -0.264
| 0.0108
| 0.2748
| 1,609.7678
| 0.13486
| -380.822229
| -380.812949
| -380.812005
| -380.857372
| 33.222
|
C#CCCC1NC1C#N
|
C#CCCC1NC1C#N
| true
|
CCCCC1CC1CC
|
C1CN1
| 120.155
| 34.3917
| 0.26378
| 2
| 1
|
2,457
| 6.53238
| 2.60058
| 2.15573
| 4.7548
| 49.47
| -0.2547
| 0.0455
| 0.3002
| 592.3067
| 0.092029
| -360.540793
| -360.535441
| -360.534497
| -360.569796
| 20.538
|
O=C1NC2CC2O1
|
O=C1NC2CC2O1
| true
|
CC1CC2CC2C1
|
O=C1NC2CC2O1
| 99.089
| 21.8097
| -0.1329
| 2
| 1
|
82,394
| 2.46732
| 1.67839
| 1.13458
| 1.4028
| 80.58
| -0.2258
| 0.0157
| 0.2415
| 1,115.4059
| 0.171833
| -403.130478
| -403.122011
| -403.121066
| -403.163244
| 33.149
|
CC1=CCN2CC2C1O
|
CC1=CCN2CC2C1O
| true
|
CC1CCC2CC2C1C
|
C1=CCN2CC2C1
| 125.171
| 35.1248
| -0.0086
| 2
| 1
|
33,498
| 2.65047
| 1.17799
| 0.90666
| 2.7825
| 77.7
| -0.2443
| 0.029
| 0.2733
| 1,291.3608
| 0.146003
| -401.859801
| -401.850786
| -401.849842
| -401.894213
| 33.316
|
C#CC1(CC2CO2)CN1
|
C#CC1(CC2CO2)CN1
| true
|
CCC1(CC2CC2)CC1
|
C1NC1CC1CO1
| 123.155
| 33.9237
| -0.2495
| 2
| 1
|
15,884
| 2.8416
| 1.87595
| 1.25236
| 3.7586
| 60.44
| -0.2761
| 0.0021
| 0.2781
| 959.256
| 0.130071
| -420.902774
| -420.894738
| -420.893793
| -420.935452
| 28.864
|
CC1OC(=O)C1CO
|
CC1OC(=O)C1CO
| true
|
CCC1C(C)CC1C
|
O=C1CCO1
| 116.116
| 26.1298
| -0.4598
| 3
| 1
|
52,836
| 2.14932
| 1.08743
| 0.98531
| 0.2071
| 95
| -0.2362
| 0.062
| 0.2982
| 1,438.1235
| 0.2034
| -351.135831
| -351.124956
| -351.124012
| -351.173004
| 39.286
|
CC#CC1(C)CCC1C
|
CC#CC1(C)CCC1C
| true
|
CCCC1(C)CCC1C
|
C1CCC1
| 122.211
| 39.955
| 2.4459
| 0
| 0
|
109,163
| 3.09791
| 1.05047
| 0.86123
| 1.4826
| 87.74
| -0.2229
| 0.0356
| 0.2585
| 1,429.3999
| 0.205187
| -388.30618
| -388.296132
| -388.295188
| -388.340974
| 37.693
|
CC1CC=C(CO)C1C
|
CC1CC=C(CO)C1C
| true
|
CCC1CCC(C)C1C
|
C1=CCCC1
| 126.199
| 38.1138
| 1.581
| 1
| 1
|
47,201
| 2.63149
| 1.68771
| 1.15553
| 2.6494
| 79.22
| -0.2403
| -0.0246
| 0.2157
| 1,070.2126
| 0.149591
| -401.962065
| -401.954392
| -401.953447
| -401.994236
| 29.997
|
O=C1CCC=CC11CN1
|
O=C1CCC=CC12CN2
| false
|
CC1CCCCC12CC2
|
O=C1CCC=CC12CN2
| 123.155
| 34.1147
| 0.2475
| 2
| 1
|
28,310
| 5.14367
| 1.29145
| 1.03898
| 3.1035
| 76.09
| -0.1858
| -0.0248
| 0.161
| 1,078.0418
| 0.115661
| -416.856663
| -416.849883
| -416.848938
| -416.88766
| 26.922
|
OC1=CN2CC=CC2=N1
|
Oc1cn2c(n1)C=CC2
| false
|
CC1CC2CCCC2C1
|
C1=Cc2nccn2C1
| 122.127
| 32.9258
| 0.6155
| 3
| 1
|
20,853
| 6.78954
| 1.31653
| 1.11788
| 2.8472
| 60.88
| -0.2515
| -0.0053
| 0.2463
| 1,026.6311
| 0.106798
| -415.858458
| -415.851128
| -415.850183
| -415.890565
| 26.199
|
CCC1=NOC(=N)O1
|
CCc1noc(=N)o1
| false
|
CCC1CCC(C)C1
|
N=c1ocno1
| 114.104
| 24.0017
| 0.30947
| 4
| 1
|
96,532
| 2.35181
| 1.57823
| 1.02215
| 3.6603
| 76.25
| -0.2551
| 0.0143
| 0.2695
| 1,178.2321
| 0.17279
| -440.299635
| -440.291164
| -440.29022
| -440.332782
| 32.784
|
OC1CCCCOC1=N
|
N=C1OCCCCC1O
| false
|
CC1CCCCCC1C
|
N=C1CCCCCO1
| 129.159
| 33.5365
| 0.52507
| 3
| 2
|
122,374
| 4.32704
| 0.86207
| 0.80978
| 2.0486
| 80.06
| -0.258
| 0.082
| 0.34
| 1,486.463
| 0.183021
| -424.160161
| -424.151468
| -424.150524
| -424.194772
| 32.784
|
OCCOC1C2CC1C2
|
OCCOC1C2CC1C2
| true
|
CCCCC1C2CC1C2
|
C1C2CC1C2
| 128.171
| 33.0398
| 0.4037
| 2
| 1
|
72,093
| 2.87152
| 1.73555
| 1.57037
| 1.3991
| 73.57
| -0.2173
| 0.0848
| 0.3021
| 950.3798
| 0.161424
| -423.01793
| -423.010714
| -423.00977
| -423.049202
| 29.248
|
CC12CC3COC1C2O3
|
CC12CC3COC1C2O3
| true
|
CC12CC3CCC1C2C3
|
C1OC2C3CC1OC32
| 126.155
| 31.125
| 0.5626
| 2
| 0
|
48,557
| 3.99172
| 1.49687
| 1.36214
| 4.1594
| 72.56
| -0.2377
| -0.0376
| 0.2
| 949.4049
| 0.125327
| -400.69865
| -400.691995
| -400.691051
| -400.729826
| 26.325
|
O=CC12C3C4CC1N2C34
|
O=CC12C3C4CC1N2C43
| false
|
CCC12C3CC4C(C41)C32
|
C1C2C3C2N2C1C32
| 121.139
| 29.807
| -0.3598
| 2
| 0
|
74,510
| 2.88279
| 1.27423
| 1.00281
| 3.4139
| 83.67
| -0.2295
| -0.0132
| 0.2163
| 1,229.2179
| 0.15879
| -385.912946
| -385.904514
| -385.90357
| -385.945882
| 32.268
|
CC1=CC2(CC2C1)C=O
|
CC1=CC2(C=O)CC2C1
| false
|
CCC12CC(C)CC1C2
|
C1=CC2CC2C1
| 122.167
| 34.978
| 1.5416
| 1
| 0
|
10,937
| 4.36671
| 1.45146
| 1.33659
| 1.8866
| 74.95
| -0.2357
| 0.0354
| 0.2711
| 980.5232
| 0.140963
| -326.649777
| -326.64199
| -326.641046
| -326.681558
| 29.987
|
CC12CN1C(C2)C#C
|
C#CC1CC2(C)CN12
| false
|
CCC1CC2(C)CC12
|
C1CN2CC12
| 107.156
| 32.349
| 0.4662
| 1
| 0
|
130,883
| 2.25734
| 0.88849
| 0.67128
| 0.5273
| 54.97
| -0.2811
| -0.1128
| 0.1682
| 1,508.5798
| 0.047839
| -504.830174
| -504.819423
| -504.818479
| -504.872319
| 30.107
|
O=CC1=NC(=O)N=NO1
|
O=Cc1nc(=O)nno1
| false
|
CCC1CCCC(C)C1
|
O=c1nconn1
| 127.059
| 23.7505
| -1.3627
| 6
| 0
|
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