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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
103,182
| 1.88965
| 1.44396
| 1.29815
| 1.0408
| 88.58
| -0.2377
| 0.0747
| 0.3124
| 1,242.5385
| 0.226547
| -389.482712
| -389.471914
| -389.47097
| -389.517755
| 40.747
|
COC1(C)C(C)CC1C
|
COC1(C)C(C)CC1C
| true
|
CCC1(C)C(C)CC1C
|
C1CCC1
| 128.215
| 38.359
| 2.0674
| 1
| 0
|
67,953
| 2.34681
| 1.71069
| 1.2815
| 1.862
| 74.76
| -0.2373
| -0.0265
| 0.2108
| 1,050.7989
| 0.158705
| -423.049419
| -423.041222
| -423.040278
| -423.082283
| 31.769
|
CC12CC(=O)C1CCO2
|
CC12CC(=O)C1CCO2
| true
|
CC1CC2(C)CCCC12
|
O=C1CC2OCCC12
| 126.155
| 32.088
| 0.7544
| 2
| 0
|
16,536
| 2.82911
| 2.20833
| 1.54423
| 2.8036
| 71.4
| -0.2325
| -0.017
| 0.2155
| 883.8442
| 0.153832
| -347.80129
| -347.793685
| -347.79274
| -347.833491
| 28.595
|
CC1C2CCC2C1=O
|
CC1C(=O)C2CCC12
| false
|
CC1C(C)C2CCC12
|
O=C1CC2CCC12
| 110.156
| 30.385
| 1.2314
| 1
| 0
|
20,769
| 3.33737
| 1.75811
| 1.16824
| 4.218
| 62.86
| -0.248
| 0.0011
| 0.2491
| 977.354
| 0.118323
| -399.792645
| -399.78472
| -399.783775
| -399.825494
| 27.859
|
CC1=NOC=C1CO
|
Cc1nocc1CO
| false
|
CCC1CCCC1C
|
c1cnoc1
| 113.116
| 27.1628
| 0.47532
| 3
| 1
|
44,078
| 3.74715
| 1.45638
| 1.20872
| 2.9188
| 77.2
| -0.2503
| 0.0236
| 0.2738
| 1,043.4615
| 0.14926
| -401.917427
| -401.91031
| -401.909365
| -401.948897
| 28.745
|
N=C1OC23CCC2CC13
|
N=C1OC23CCC2CC13
| true
|
CC1CC23CCC2CC13
|
N=C1OC23CCC2CC13
| 123.155
| 32.3737
| 1.16257
| 2
| 1
|
59,701
| 2.13564
| 1.37147
| 0.91325
| 3.8708
| 79.74
| -0.2354
| -0.0117
| 0.2236
| 1,313.5071
| 0.180815
| -424.224214
| -424.214472
| -424.213527
| -424.259062
| 36.008
|
CC(O)C1CCC1C=O
|
CC(O)C1CCC1C=O
| true
|
CCC1CCC1C(C)C
|
C1CCC1
| 128.171
| 33.9588
| 0.5923
| 2
| 1
|
63,585
| 3.04933
| 1.27991
| 1.09384
| 1.2882
| 78.88
| -0.2405
| 0.082
| 0.3225
| 1,200.5124
| 0.18158
| -424.215617
| -424.206396
| -424.205452
| -424.249713
| 34.582
|
CC1(C)CC11COCO1
|
CC1(C)CC12COCO2
| false
|
CC1(C)CC12CCCC2
|
C1OCC2(CC2)O1
| 128.171
| 33.033
| 1.1594
| 2
| 0
|
18,397
| 2.99744
| 1.99527
| 1.35751
| 0.163
| 81.18
| -0.2559
| 0.086
| 0.3419
| 986.1662
| 0.204053
| -313.079656
| -313.072346
| -313.071402
| -313.110685
| 30.19
|
C1C2CCCCCC12
|
C1CCC2CC2CC1
| false
|
C1CCC2CC2CC1
|
C1CCC2CC2CC1
| 110.2
| 34.682
| 2.5866
| 0
| 0
|
6,846
| 3.12035
| 1.7841
| 1.54569
| 0.1441
| 82.47
| -0.2352
| 0.0332
| 0.2684
| 969.7418
| 0.201366
| -313.099736
| -313.091536
| -313.090592
| -313.131387
| 33.036
|
CC1(C)CCC=CC1
|
CC1(C)CC=CCC1
| false
|
CC1(C)CCCCC1
|
C1=CCCCC1
| 110.2
| 36.772
| 2.7527
| 0
| 0
|
20,917
| 5.17189
| 1.39558
| 1.19236
| 2.6842
| 67.36
| -0.2734
| -0.0151
| 0.2583
| 1,036.8102
| 0.131115
| -376.10792
| -376.099821
| -376.098877
| -376.142111
| 27.557
|
CCN1N=NC(C)=N1
|
CCn1nnc(C)n1
| false
|
CCC1CCC(C)C1
|
c1nn[nH]n1
| 112.136
| 28.228
| 0.00142
| 4
| 0
|
128,274
| 6.63675
| 0.90265
| 0.80364
| 2.2806
| 69.41
| -0.2257
| 0.024
| 0.2497
| 1,403.6891
| 0.12448
| -471.203765
| -471.194843
| -471.193899
| -471.237871
| 30.874
|
CNC1=NC(OC)=NO1
|
CNc1nc(OC)no1
| false
|
CCC1CCC(CC)C1
|
c1ncon1
| 129.119
| 30.3967
| 0.1199
| 5
| 1
|
126,928
| 3.36739
| 1.03703
| 0.80596
| 5.7709
| 79.7
| -0.2101
| 0.0201
| 0.2303
| 1,427.2695
| 0.159973
| -415.384638
| -415.37528
| -415.374335
| -415.419508
| 33.207
|
CCNC1=CN=NN1C
|
CCNc1cnnn1C
| false
|
CCCC1CCCC1C
|
c1c[nH]nn1
| 126.163
| 35.1667
| 0.2469
| 4
| 1
|
103,717
| 2.93684
| 1.19304
| 0.99814
| 4.1904
| 77.54
| -0.2275
| 0.0129
| 0.2403
| 1,241.053
| 0.156847
| -419.190914
| -419.180835
| -419.179891
| -419.225473
| 37.062
|
CNC1(C)CC1(O)C#N
|
CNC1(C)CC1(O)C#N
| true
|
CCC1(C)CC1(C)CC
|
C1CC1
| 126.159
| 32.6445
| -0.37712
| 3
| 2
|
47,294
| 3.14851
| 1.30551
| 1.00177
| 1.7057
| 70.84
| -0.2512
| 0.0028
| 0.254
| 1,151.4841
| 0.138212
| -455.182943
| -455.174859
| -455.173915
| -455.216119
| 30.178
|
N=C1CNC(=O)CCO1
|
N=C1CNC(=O)CCO1
| true
|
CC1CCCC(C)CC1
|
N=C1CNC(=O)CCO1
| 128.131
| 31.3054
| -0.49983
| 3
| 2
|
108,094
| 2.60226
| 1.54939
| 1.27051
| 0.3728
| 68.08
| -0.2153
| 0.0638
| 0.2791
| 1,044.4512
| 0.134283
| -458.86376
| -458.855598
| -458.854654
| -458.89647
| 31.02
|
COC12CC3OC1C23O
|
COC12CC3OC1C32O
| false
|
CCC12CC3CC1C32C
|
C1C2OC3C1C23
| 128.127
| 27.9678
| -0.7126
| 3
| 1
|
38,051
| 3.47861
| 1.71922
| 1.47453
| 1.425
| 78.65
| -0.225
| 0.0104
| 0.2354
| 938.911
| 0.162217
| -385.84904
| -385.842362
| -385.841418
| -385.879988
| 28.061
|
C1C2C=CC11CCOC21
|
C1=CC23CCOC2C1C3
| false
|
C1CC2C3CCC2(C1)C3
|
C1=CC23CCOC2C1C3
| 122.167
| 34.037
| 1.3514
| 1
| 0
|
108,046
| 3.70088
| 1.37322
| 1.2487
| 0.7953
| 77.94
| -0.2102
| 0.0612
| 0.2714
| 1,087.9796
| 0.17165
| -403.08228
| -403.074519
| -403.073575
| -403.114492
| 30.802
|
CCC12CN3CC(O1)C23
|
CCC12CN3CC(O1)C32
| false
|
CCC12CC3CC(C1)C32
|
C1C2OC3CN1C23
| 125.171
| 33.256
| 0.2318
| 2
| 0
|
38,911
| 3.83415
| 1.55826
| 1.21704
| 3.2505
| 73.56
| -0.2152
| 0.0084
| 0.2236
| 1,003.9426
| 0.139376
| -418.000949
| -417.994258
| -417.993313
| -418.032019
| 26.431
|
C1CN2CC3OC3C2=N1
|
C1CN2CC3OC3C2=N1
| true
|
C1CC2CC3CC3C2C1
|
C1CN2CC3OC3C2=N1
| 124.143
| 32.536
| -0.5185
| 3
| 0
|
30,822
| 2.32725
| 1.37554
| 0.91299
| 0.7342
| 77.11
| -0.1743
| 0.0407
| 0.215
| 1,289.9368
| 0.148474
| -435.311615
| -435.302237
| -435.301293
| -435.345948
| 34.522
|
CCC1=C(N)N=C(N)O1
|
CCc1oc(N)nc1N
| false
|
CCC1CC(C)CC1C
|
c1cocn1
| 127.147
| 34.7058
| 0.4014
| 4
| 2
|
113,972
| 3.60028
| 0.68787
| 0.61987
| 4.3603
| 84.73
| -0.234
| 0.0248
| 0.2588
| 1,827.7008
| 0.181914
| -383.258208
| -383.248057
| -383.247112
| -383.294585
| 36.243
|
CCC1CC1NCC#N
|
CCC1CC1NCC#N
| true
|
CCCCC1CC1CC
|
C1CC1
| 124.187
| 35.8017
| 0.89808
| 2
| 1
|
76,814
| 2.80118
| 1.56874
| 1.31551
| 3.3056
| 80.44
| -0.2038
| 0.0454
| 0.2492
| 1,050.5959
| 0.170734
| -402.985694
| -402.97753
| -402.976585
| -403.017852
| 32.628
|
CC1C(O)C2N3CC12C3
|
CC1C(O)C2N3CC12C3
| true
|
CC1C(C)C23CC(C2)C13
|
C1CC23CN(C2)C13
| 125.171
| 32.9648
| -0.3188
| 2
| 1
|
119,033
| 2.10583
| 1.52254
| 1.05101
| 4.0777
| 71.65
| -0.2696
| 0.0229
| 0.2925
| 1,167.361
| 0.146052
| -439.072916
| -439.063428
| -439.062484
| -439.107684
| 34.007
|
OCCC1(CC#N)CO1
|
N#CCC1(CCO)CO1
| false
|
CCCC1(CCC)CC1
|
C1CO1
| 127.143
| 30.6158
| 0.05148
| 3
| 1
|
27,349
| 1.96294
| 1.77608
| 0.94334
| 4.7503
| 79.79
| -0.2257
| -0.0279
| 0.1978
| 1,220.2635
| 0.135441
| -421.895976
| -421.887458
| -421.886514
| -421.929113
| 31.535
|
CC1=CC(=O)C=C(C)O1
|
Cc1cc(=O)cc(C)o1
| false
|
CC1CC(C)CC(C)C1
|
O=c1ccocc1
| 124.139
| 34.452
| 1.25664
| 2
| 0
|
98,593
| 3.05019
| 1.06471
| 1.02474
| 5.076
| 71.64
| -0.2273
| 0.0083
| 0.2356
| 1,262.1729
| 0.146731
| -476.233254
| -476.223854
| -476.22291
| -476.267976
| 34.35
|
CNC(=O)C1C(O)C1O
|
CNC(=O)C1C(O)C1O
| true
|
CCC(C)C1C(C)C1C
|
C1CC1
| 131.131
| 29.5703
| -1.916
| 3
| 3
|
120,982
| 4.9436
| 0.79961
| 0.75377
| 2.0398
| 83.62
| -0.2114
| 0.0759
| 0.2873
| 1,597.7149
| 0.194052
| -404.296585
| -404.287525
| -404.28658
| -404.330953
| 33.767
|
CCCN1CC2OCC12
|
CCCN1CC2OCC21
| false
|
CCCC1CC2CCC12
|
C1OC2CNC12
| 127.187
| 35.392
| 0.4794
| 2
| 0
|
87,696
| 3.12192
| 1.16178
| 0.97004
| 3.9708
| 80.48
| -0.2228
| 0.0235
| 0.2463
| 1,287.3136
| 0.157515
| -419.179834
| -419.170277
| -419.169333
| -419.214644
| 34.04
|
CC1OC11CN(C)C1=N
|
CC1OC12CN(C)C2=N
| false
|
CC1CC2(CC2C)C1C
|
N=C1NCC12CO2
| 126.159
| 33.6347
| 0.06657
| 2
| 1
|
84,203
| 3.78707
| 1.06435
| 0.83954
| 4.5602
| 79.4
| -0.233
| -0.058
| 0.175
| 1,303.4174
| 0.123806
| -437.952826
| -437.944304
| -437.94336
| -437.986401
| 30.32
|
CN1C=C(CC1=O)C=O
|
CN1C=C(C=O)CC1=O
| false
|
CCC1CC(C)C(C)C1
|
O=C1CC=CN1
| 125.127
| 31.534
| -0.0687
| 2
| 0
|
109,043
| 3.04846
| 1.28727
| 1.04494
| 1.9904
| 76.46
| -0.2441
| -0.0065
| 0.2377
| 1,194.8435
| 0.159219
| -423.014014
| -423.005467
| -423.004523
| -423.047444
| 32.497
|
CCC1=CC2OC2C1O
|
CCC1=CC2OC2C1O
| true
|
CCC1CC2CC2C1C
|
C1=CC2OC2C1
| 126.155
| 33.0418
| 0.4647
| 2
| 1
|
126,134
| 4.61119
| 1.03666
| 0.85529
| 4.8474
| 70.96
| -0.2699
| -0.0594
| 0.2105
| 1,301.12
| 0.12473
| -434.108975
| -434.100702
| -434.099757
| -434.142722
| 29.28
|
CCC(=O)N1C=NN=C1
|
CCC(=O)n1cnnc1
| false
|
CCC(C)C1CCCC1
|
c1nnc[nH]1
| 125.131
| 30.9395
| 0.3283
| 4
| 0
|
5,476
| 3.40893
| 1.93794
| 1.23698
| 3.5848
| 70.76
| -0.202
| -0.0309
| 0.1711
| 909.9111
| 0.109122
| -378.775519
| -378.768347
| -378.767402
| -378.806737
| 26.994
|
NC1=C(NC=C1)C=O
|
Nc1cc[nH]c1C=O
| false
|
CCC1CCCC1C
|
c1cc[nH]c1
| 110.116
| 30.5926
| 0.4094
| 2
| 2
|
677
| 5.709
| 4.53256
| 3.23119
| 1.8302
| 52.03
| -0.2561
| 0.0972
| 0.3533
| 469.3823
| 0.12194
| -270.430832
| -270.425853
| -270.424909
| -270.458919
| 19.278
|
C1CC2OC2C1
|
C1CC2OC2C1
| true
|
C1CC2CC2C1
|
C1CC2OC2C1
| 84.118
| 22.512
| 0.9377
| 1
| 0
|
67,117
| 2.67669
| 2.12838
| 1.77301
| 1.4869
| 63.57
| -0.2283
| 0.061
| 0.2893
| 814.6603
| 0.112404
| -457.626555
| -457.620034
| -457.61909
| -457.657064
| 26.692
|
OC12C3OC11COC2C31
|
OC12C3OCC14OC2C34
| false
|
CC12C3CCC14CC2C34
|
C1OC2C3C4OC13C24
| 126.111
| 25.7838
| -1.1027
| 3
| 1
|
112,735
| 2.42434
| 1.20164
| 1.01655
| 1.3311
| 74.96
| -0.2394
| 0.0677
| 0.307
| 1,285.373
| 0.179295
| -461.339401
| -461.329025
| -461.328081
| -461.37428
| 38.447
|
COC1CC(O)C1(C)O
|
COC1CC(O)C1(C)O
| true
|
CCC1CC(C)C1(C)C
|
C1CCC1
| 132.159
| 32.0446
| -0.483
| 3
| 2
|
21,860
| 3.41782
| 2.34528
| 1.39087
| 2.4955
| 66.15
| -0.2039
| -0.0386
| 0.1653
| 813.7676
| 0.098238
| -394.788955
| -394.782547
| -394.781603
| -394.819391
| 24.873
|
OC1=CC=NNC1=N
|
N=c1[nH]nccc1O
| false
|
CC1CCCCC1C
|
N=c1cccn[nH]1
| 111.104
| 26.1072
| -0.40523
| 3
| 3
|
128,799
| 6.67813
| 0.8106
| 0.73018
| 2.7143
| 71.91
| -0.2069
| 0.027
| 0.2339
| 1,523.0863
| 0.13743
| -451.343569
| -451.334555
| -451.33361
| -451.378344
| 31.84
|
COCC1=NC(N)=NN1
|
COCc1nc(N)n[nH]1
| false
|
CCCC1CCC(C)C1
|
c1nc[nH]n1
| 128.135
| 31.5081
| -0.4667
| 4
| 2
|
38,257
| 2.9121
| 1.59949
| 1.30172
| 0.3456
| 89.35
| -0.2655
| 0.0899
| 0.3554
| 1,083.2839
| 0.210239
| -351.125727
| -351.118604
| -351.11766
| -351.156715
| 31.106
|
C1C2CC11CCCCC21
|
C1CCC23CC(C2)C3C1
| false
|
C1CCC23CC(C2)C3C1
|
C1CCC23CC(C2)C3C1
| 122.211
| 37.115
| 2.5866
| 0
| 0
|
81,584
| 3.41549
| 1.18731
| 1.02615
| 1.0577
| 87.13
| -0.2208
| 0.0958
| 0.3166
| 1,263.9786
| 0.195199
| -367.122227
| -367.113888
| -367.112944
| -367.15538
| 32.996
|
CC1C2CC1C2N1CC1
|
CC1C2CC1C2N1CC1
| true
|
CC1C2CC1C2C1CC1
|
C1C2CC1C2N1CC1
| 123.199
| 36.122
| 0.9564
| 1
| 0
|
90,886
| 2.39833
| 1.95015
| 1.43983
| 1.1264
| 77.13
| -0.2283
| 0.0655
| 0.2939
| 983.1816
| 0.172068
| -403.112431
| -403.104542
| -403.103598
| -403.14421
| 31.976
|
CC12CC3C1N3CC2O
|
CC12CC3C1N3CC2O
| true
|
CC1CC2C3CC1(C)C23
|
C1CN2C3CC1C32
| 125.171
| 33.0128
| -0.1763
| 2
| 1
|
101,152
| 3.96544
| 0.89227
| 0.77097
| 1.5967
| 74
| -0.2387
| -0.0016
| 0.2371
| 1,458.7412
| 0.158781
| -460.151349
| -460.14211
| -460.141166
| -460.186288
| 33.396
|
OCC(O)C1=CCOC1
|
OCC(O)C1=CCOC1
| true
|
CCC(C)C1CCCC1
|
C1=CCOC1
| 130.143
| 31.9946
| -0.7038
| 3
| 2
|
76,203
| 2.18431
| 1.41376
| 1.17695
| 3.1277
| 79.07
| -0.2372
| 0.0603
| 0.2975
| 1,187.9645
| 0.180139
| -424.189808
| -424.17996
| -424.179015
| -424.224074
| 36.562
|
CC1C(C)(O)C11COC1
|
CC1C(C)(O)C12COC2
| false
|
CC1C(C)(C)C12CCC2
|
C1CC12COC2
| 128.171
| 33.0398
| 0.4037
| 2
| 1
|
88,673
| 2.882
| 1.08165
| 0.98456
| 3.0486
| 83.73
| -0.222
| 0.0782
| 0.3002
| 1,337.2969
| 0.191962
| -404.30484
| -404.29505
| -404.294106
| -404.339377
| 37.483
|
CC1(C)CN1C1CC1O
|
CC1(C)CN1C1CC1O
| true
|
CC1CC1C1CC1(C)C
|
C1CC1N1CC1
| 127.187
| 35.1968
| 0.2138
| 2
| 1
|
81,666
| 3.46742
| 1.29467
| 1.21576
| 4.5403
| 74.82
| -0.2584
| 0.0117
| 0.2701
| 1,099.765
| 0.160782
| -423.061997
| -423.054357
| -423.053413
| -423.093942
| 30.371
|
CC1C2CC1OC(=O)C2
|
CC1C2CC(=O)OC1C2
| false
|
CC1CC2CC(C1)C2C
|
O=C1CC2CC(C2)O1
| 126.155
| 31.768
| 0.9579
| 2
| 0
|
61,551
| 2.83186
| 1.01268
| 0.83647
| 3.0937
| 76.98
| -0.2464
| -0.0202
| 0.2262
| 1,416.8446
| 0.168693
| -440.270265
| -440.260488
| -440.259543
| -440.305678
| 35.43
|
CC(=O)C(O)CN1CC1
|
CC(=O)C(O)CN1CC1
| true
|
CC(C)C(C)CC1CC1
|
C1CN1
| 129.159
| 33.1278
| -0.7481
| 3
| 1
|
127,602
| 3.35941
| 1.46121
| 1.02498
| 5.0221
| 73.78
| -0.2387
| -0.0543
| 0.1844
| 1,099.6848
| 0.11388
| -450.174273
| -450.16606
| -450.165116
| -450.20707
| 30.125
|
CN1N=CC(N)=NC1=O
|
Cn1ncc(N)nc1=O
| false
|
CC1CCC(C)C(C)C1
|
O=c1nccn[nH]1
| 126.119
| 31.6854
| -1.2425
| 5
| 1
|
7,658
| 3.03258
| 2.14701
| 1.50845
| 1.5519
| 74.98
| -0.2512
| 0.081
| 0.3322
| 907.2052
| 0.176718
| -348.943292
| -348.935095
| -348.934151
| -348.975353
| 32.137
|
CC1(C)C2CC1C2O
|
CC1(C)C2CC1C2O
| true
|
CC1C2CC1C2(C)C
|
C1C2CC1C2
| 112.172
| 31.3848
| 1.0232
| 1
| 1
|
105,096
| 2.32392
| 1.37007
| 1.17756
| 1.1423
| 79.32
| -0.2476
| 0.0876
| 0.3353
| 1,194.9157
| 0.180096
| -424.181113
| -424.171424
| -424.17048
| -424.215584
| 36.098
|
COC1(CC1)C1OC1C
|
COC1(C2OC2C)CC1
| false
|
CCC1(C2CC2C)CC1
|
C1CC1C1CO1
| 128.171
| 33.309
| 0.9527
| 2
| 0
|
65,534
| 2.8187
| 1.59831
| 1.36059
| 4.5523
| 78.71
| -0.249
| 0.029
| 0.278
| 1,014.3848
| 0.161483
| -382.051054
| -382.043383
| -382.042439
| -382.082789
| 30.794
|
CC1(CC2CN1C2)C#N
|
CC1(C#N)CC2CN1C2
| false
|
CCC1(C)CC2CC1C2
|
C1CN2CC1C2
| 122.171
| 33.698
| 0.60418
| 2
| 0
|
72,052
| 2.47455
| 1.65022
| 1.2768
| 3.2497
| 78.94
| -0.2334
| 0.0103
| 0.2437
| 1,033.4409
| 0.13742
| -380.82427
| -380.816624
| -380.81568
| -380.856313
| 29.66
|
CC12NC3CC1C23C#N
|
CC12NC3CC1C32C#N
| false
|
CCC12C3CC1C2(C)C3
|
C1C2NC3C1C23
| 120.155
| 31.4817
| 0.26038
| 2
| 1
|
113,539
| 2.32288
| 1.1801
| 1.12683
| 2.921
| 79.07
| -0.2351
| 0.0666
| 0.3017
| 1,255.254
| 0.181042
| -424.187147
| -424.17754
| -424.176596
| -424.22183
| 35.463
|
CC1OCC11CC1CO
|
CC1OCC12CC2CO
| false
|
CCC1CC12CCC2C
|
C1CC12COC2
| 128.171
| 33.0398
| 0.4037
| 2
| 1
|
74,948
| 2.94989
| 1.47403
| 1.30454
| 1.8626
| 83.01
| -0.2282
| 0.0179
| 0.2461
| 1,087.3295
| 0.185482
| -387.116852
| -387.109177
| -387.108233
| -387.148705
| 31.127
|
CC1=CC2CC(CO2)C1
|
CC1=CC2CC(CO2)C1
| true
|
CC1CC2CCC(C1)C2
|
C1=CC2CC(C1)CO2
| 124.183
| 36.221
| 1.7415
| 1
| 0
|
92,520
| 2.4097
| 1.76354
| 1.37385
| 2.4544
| 67.64
| -0.2404
| -0.0441
| 0.1962
| 987.8454
| 0.135629
| -458.955642
| -458.94769
| -458.946746
| -458.988665
| 29.409
|
CC1OC2COC2C1=O
|
CC1OC2COC2C1=O
| true
|
CC1CC2CCC2C1C
|
O=C1COC2COC12
| 128.127
| 29.082
| -0.2584
| 3
| 0
|
27,799
| 2.11857
| 1.82066
| 0.98514
| 4.8668
| 68.49
| -0.2562
| -0.0544
| 0.2018
| 1,118.6174
| 0.101009
| -473.909825
| -473.902122
| -473.901177
| -473.942317
| 28.471
|
CC1=CC(O)=NC(=O)O1
|
Cc1cc(O)nc(=O)o1
| false
|
CC1CC(C)CC(C)C1
|
O=c1nccco1
| 127.099
| 29.1748
| 0.04882
| 4
| 1
|
124,299
| 5.04333
| 0.94189
| 0.80263
| 5.1999
| 67.66
| -0.2695
| -0.0371
| 0.2324
| 1,349.7513
| 0.110302
| -453.945733
| -453.937173
| -453.936229
| -453.980905
| 29.507
|
CC(=O)CC1=CN=NO1
|
CC(=O)Cc1cnno1
| false
|
CC(C)CC1CCCC1
|
c1conn1
| 126.115
| 28.683
| 0.2011
| 4
| 0
|
19,707
| 5.48884
| 1.81267
| 1.64312
| 0.3636
| 67.89
| -0.215
| 0.0877
| 0.3027
| 822.3903
| 0.143658
| -363.783056
| -363.776768
| -363.775824
| -363.813107
| 25.448
|
CN1C2C3COC2C13
|
CN1C2C3COC2C31
| false
|
CC1C2C3CCC2C13
|
C1OC2C3NC2C13
| 111.144
| 28.569
| -0.3024
| 2
| 0
|
95,408
| 2.78114
| 1.14336
| 0.88591
| 1.203
| 88.15
| -0.2274
| 0.027
| 0.2544
| 1,386.1569
| 0.206707
| -388.312003
| -388.302656
| -388.301712
| -388.345701
| 36.511
|
CC1=CCCC(O)CC1
|
CC1=CCCC(O)CC1
| true
|
CC1CCCC(C)CC1
|
C1=CCCCCC1
| 126.199
| 38.2318
| 1.8676
| 1
| 1
|
45,562
| 3.27114
| 1.37941
| 1.19261
| 4.0425
| 71.35
| -0.2409
| 0.0363
| 0.2772
| 1,066.0651
| 0.151189
| -439.13898
| -439.131585
| -439.130641
| -439.172013
| 28.314
|
O=C1CC2COCC2N1
|
O=C1CC2COCC2N1
| true
|
CC1CC2CCCC2C1
|
O=C1CC2COCC2N1
| 127.143
| 30.8567
| -0.4787
| 2
| 1
|
77,409
| 2.57129
| 1.60759
| 1.34759
| 2.0411
| 75.46
| -0.2302
| 0.0605
| 0.2907
| 1,033.7195
| 0.158288
| -422.974263
| -422.965681
| -422.964737
| -423.006711
| 33.867
|
CC12C3CC3C1(O)C2O
|
CC12C3CC3C1(O)C2O
| true
|
CC1C2(C)C3CC3C12C
|
C1C2C1C1CC21
| 126.155
| 30.6606
| -0.252
| 2
| 2
|
37,144
| 3.35565
| 1.70417
| 1.69577
| 1.3727
| 62.45
| -0.2553
| 0.0462
| 0.3015
| 847.5174
| 0.11321
| -457.666988
| -457.660614
| -457.65967
| -457.697586
| 25.493
|
C1OCC23OC12C1OC31
|
C1OCC23OC12C1OC13
| false
|
C1CC23CC2(C1)C1CC13
|
C1OCC23OC12C1OC13
| 126.111
| 26.027
| -0.6946
| 3
| 0
|
122,288
| 4.55039
| 0.77478
| 0.74601
| 2.6247
| 84
| -0.2251
| 0.0814
| 0.3065
| 1,635.5342
| 0.194079
| -404.260303
| -404.251083
| -404.250139
| -404.295509
| 33.93
|
CCOCC12CN(C1)C2
|
CCOCC12CN(C1)C2
| true
|
CCCCC12CC(C1)C2
|
C1C2CN1C2
| 127.187
| 35.366
| 0.3385
| 2
| 0
|
132,643
| 3.19402
| 1.36673
| 0.95773
| 3.7437
| 69.43
| -0.2002
| -0.0105
| 0.1897
| 1,109.5683
| 0.101674
| -478.04122
| -478.033653
| -478.032708
| -478.072944
| 29.612
|
NC1=NC(F)=CC=C1O
|
Nc1nc(F)ccc1O
| false
|
CC1CCC(C)C(C)C1
|
c1ccncc1
| 128.106
| 30.2722
| 0.5085
| 3
| 2
|
47,144
| 3.37582
| 1.35196
| 1.0433
| 4.6342
| 77.5
| -0.2286
| -0.0292
| 0.1994
| 1,133.2897
| 0.138523
| -418.032006
| -418.024194
| -418.02325
| -418.064607
| 29.461
|
O=C1NCC=C1C1CN1
|
O=C1NCC=C1C1CN1
| true
|
CC1CCCC1C1CC1
|
O=C1NCC=C1C1CN1
| 124.143
| 32.8834
| -0.9856
| 2
| 2
|
42,324
| 2.65895
| 1.44094
| 1.19657
| 4.0928
| 62.67
| -0.2772
| -0.0946
| 0.1827
| 1,039.6439
| 0.100415
| -473.82768
| -473.819443
| -473.818499
| -473.86177
| 28.031
|
O=C(C#N)C1OCCO1
|
N#CC(=O)C1OCCO1
| false
|
CCC(C)C1CCCC1
|
C1COCO1
| 127.099
| 26.312
| -0.54802
| 4
| 0
|
110,512
| 2.57636
| 1.52691
| 1.23378
| 1.0815
| 82.6
| -0.238
| 0.0927
| 0.3307
| 1,128.1662
| 0.182062
| -387.03805
| -387.029428
| -387.028484
| -387.071184
| 33.337
|
COC1C2C3CC1(C)C23
|
COC1C2C3CC1(C)C32
| false
|
CCC1C2C3CC1(C)C32
|
C1C2CC3C1C23
| 124.183
| 33.991
| 1.2872
| 1
| 0
|
15,970
| 2.95497
| 1.79866
| 1.29444
| 2.8697
| 72.69
| -0.2443
| -0.0238
| 0.2205
| 976.8136
| 0.153039
| -347.787591
| -347.77967
| -347.778726
| -347.820874
| 29.181
|
O=CC1CCC11CC1
|
O=CC1CCC12CC2
| false
|
CCC1CCC12CC2
|
C1CC2(C1)CC2
| 110.156
| 30.455
| 1.3755
| 1
| 0
|
124,390
| 3.25664
| 1.23175
| 0.95337
| 4.7556
| 75.64
| -0.2524
| 0.0027
| 0.255
| 1,197.9684
| 0.124555
| -396.896944
| -396.888523
| -396.887579
| -396.931162
| 30.689
|
CC(C#C)C1=CN=NN1
|
C#CC(C)c1cnn[nH]1
| false
|
CCC(C)C1CCCC1
|
c1c[nH]nn1
| 121.143
| 33.6307
| 0.5414
| 2
| 1
|
88,825
| 2.90131
| 1.13793
| 0.9142
| 1.1795
| 90.27
| -0.219
| 0.08
| 0.2989
| 1,394.2846
| 0.216861
| -368.376953
| -368.36715
| -368.366206
| -368.411855
| 37.128
|
CC1CN1C1CCC1C
|
CC1CCC1N1CC1C
| false
|
CC1CCC1C1CC1C
|
C1CC(N2CC2)C1
| 125.215
| 38.354
| 1.489
| 1
| 0
|
59,611
| 2.87301
| 1.21056
| 1.11208
| 5.1194
| 70.86
| -0.2896
| 0.044
| 0.3336
| 1,191.4489
| 0.15923
| -460.225919
| -460.217009
| -460.216064
| -460.260102
| 32.434
|
CC(C)C1COC(=O)O1
|
CC(C)C1COC(=O)O1
| true
|
CC1CCC(C(C)C)C1
|
O=C1OCCO1
| 130.143
| 31.059
| 1.1778
| 3
| 0
|
31,132
| 1.97321
| 1.65922
| 0.96684
| 1.3747
| 83.04
| -0.1705
| 0.0592
| 0.2298
| 1,251.5981
| 0.171871
| -399.360185
| -399.350074
| -399.34913
| -399.395179
| 37.214
|
CCC1=C(N)NC=C1N
|
CCc1c(N)c[nH]c1N
| false
|
CCC1C(C)CCC1C
|
c1cc[nH]c1
| 125.175
| 38.9955
| 0.7415
| 2
| 3
|
96,461
| 2.07208
| 1.76282
| 1.22437
| 1.7268
| 84.51
| -0.2567
| 0.0644
| 0.3211
| 1,134.849
| 0.208386
| -388.292173
| -388.28363
| -388.282686
| -388.324711
| 34.618
|
OC1CCCCC2CC12
|
OC1CCCCC2CC12
| true
|
CC1CCCCC2CC12
|
C1CCC2CC2CC1
| 126.199
| 36.0718
| 1.5574
| 1
| 1
|
24,000
| 3.33679
| 1.42521
| 1.01149
| 2.3491
| 89.13
| -0.1938
| 0.0065
| 0.2004
| 1,131.8193
| 0.125414
| -363.587992
| -363.580306
| -363.579362
| -363.620435
| 29.285
|
C#CC1=CC=C2CCN12
|
C#Cc1ccc2n1CC2
| false
|
CCC1CCC2CCC12
|
c1cc2n(c1)CC2
| 117.151
| 36.071
| 1.0255
| 1
| 0
|
54,423
| 2.60971
| 1.46106
| 1.17619
| 2.6913
| 73.31
| -0.2392
| 0.0182
| 0.2574
| 1,098.9528
| 0.14654
| -439.086143
| -439.077166
| -439.076222
| -439.119766
| 33.633
|
CC12CC1(CO2)C(N)=O
|
CC12CC1(C(N)=O)CO2
| false
|
CC(C)C12CCC1(C)C2
|
C1OC2CC12
| 127.143
| 30.6014
| -0.3493
| 2
| 1
|
116,657
| 1.85524
| 1.12314
| 0.7496
| 2.3686
| 85.18
| -0.2399
| 0.0242
| 0.2641
| 1,557.4922
| 0.166984
| -403.107938
| -403.097019
| -403.096075
| -403.144821
| 38.108
|
COC=NC(C)CC#C
|
C#CCC(C)N=COC
| false
|
CCCCC(C)CCC
| 125.171
| 38.413
| 1.0729
| 2
| 0
|
|
111,819
| 2.2713
| 1.57019
| 1.116
| 3.6767
| 80.27
| -0.2349
| 0.0341
| 0.269
| 1,168.187
| 0.171747
| -403.16147
| -403.152769
| -403.151825
| -403.195519
| 32.25
|
CCN1C2CCC2C1=O
|
CCN1C(=O)C2CCC21
| false
|
CCC1C(C)C2CCC12
|
O=C1NC2CCC12
| 125.171
| 33.899
| 0.6271
| 1
| 0
|
93,738
| 3.21604
| 1.18968
| 1.11656
| 3.5128
| 72.11
| -0.2378
| -0.0288
| 0.2089
| 1,180.3911
| 0.156396
| -460.181288
| -460.171833
| -460.170889
| -460.215966
| 34.177
|
CC1COC(C)(O1)C=O
|
CC1COC(C)(C=O)O1
| false
|
CCC1(C)CCC(C)C1
|
C1COCO1
| 130.143
| 30.968
| 0.3368
| 3
| 0
|
111,289
| 3.21751
| 1.18082
| 1.02242
| 1.9072
| 78.44
| -0.2452
| 0.0786
| 0.3238
| 1,269.0717
| 0.180837
| -424.200542
| -424.191042
| -424.190098
| -424.234543
| 35.911
|
CCC1C2OC2(C)C1O
|
CCC1C(O)C2(C)OC12
| false
|
CCC1C(C)C2(C)CC12
|
C1CC2OC12
| 128.171
| 33.0658
| 0.5446
| 2
| 1
|
45,871
| 2.11963
| 1.7886
| 1.2997
| 1.7066
| 67.99
| -0.244
| -0.0472
| 0.1968
| 993.4166
| 0.099894
| -436.662998
| -436.655
| -436.654056
| -436.696234
| 28.902
|
O=C1CN=COC1C#C
|
C#CC1OC=NCC1=O
| false
|
CCC1CCCCC1C
|
O=C1CN=COC1
| 123.111
| 32.072
| -0.3842
| 3
| 0
|
5,627
| 3.17436
| 1.92857
| 1.21802
| 0.9932
| 67.15
| -0.206
| 0.031
| 0.2369
| 972.3897
| 0.130271
| -383.758312
| -383.750417
| -383.749473
| -383.790638
| 28.555
|
COC1=COC=C1C
|
COc1cocc1C
| false
|
CCC1CCCC1C
|
c1ccoc1
| 112.128
| 29.997
| 1.59662
| 2
| 0
|
38,942
| 3.05834
| 1.80894
| 1.5572
| 1.8393
| 72.62
| -0.2352
| 0.0807
| 0.316
| 916.024
| 0.163369
| -423.005072
| -422.998699
| -422.997755
| -423.035494
| 27.173
|
C1C2OC3C2CCOC13
|
C1CC2C3CC(O1)C2O3
| false
|
C1CC2CC3CC2C3C1
|
C1CC2C3CC(O1)C2O3
| 126.155
| 31.125
| 0.5626
| 2
| 0
|
120,814
| 2.63
| 0.93032
| 0.76706
| 5.0013
| 76.86
| -0.2537
| 0.0235
| 0.2772
| 1,493.8567
| 0.158805
| -419.181576
| -419.172122
| -419.171178
| -419.217083
| 33.942
|
OCCN1CC1CC#N
|
N#CCC1CN1CCO
| false
|
CCCC1CC1CCC
|
C1CN1
| 126.159
| 32.6768
| -0.42342
| 3
| 1
|
34,720
| 3.53233
| 1.42489
| 1.39563
| 0.761
| 83.36
| -0.2498
| 0.0557
| 0.3055
| 1,011.0243
| 0.162069
| -348.735328
| -348.728365
| -348.727421
| -348.766391
| 29.416
|
C#CC1C2C3CC1CC23
|
C#CC1C2CC3C(C2)C13
| false
|
CCC1C2CC3C(C2)C13
|
C1C2CC3C1C3C2
| 118.179
| 35.517
| 1.5216
| 0
| 0
|
15,963
| 3.26102
| 1.88402
| 1.38452
| 2.8294
| 65.43
| -0.2505
| 0.0143
| 0.2647
| 890.4946
| 0.118719
| -362.636997
| -362.629721
| -362.628777
| -362.66892
| 26.723
|
N#CC1COC11CC1
|
N#CC1COC12CC2
| false
|
CCC1CCC12CC2
|
C1CC2(CC2)O1
| 109.128
| 27.02
| 0.68898
| 2
| 0
|
69,491
| 2.8975
| 1.38797
| 1.27287
| 1.0576
| 81.46
| -0.2377
| 0.0804
| 0.3181
| 1,112.4984
| 0.1827
| -387.073152
| -387.064793
| -387.063849
| -387.105279
| 34.28
|
CC12CC1CC1(O)CC21
|
CC12CC1CC1(O)CC12
| false
|
CC12CC3CC3(C)C1C2
|
C1C2CC2C2CC12
| 124.183
| 33.8878
| 1.1673
| 1
| 1
|
102,925
| 2.54718
| 0.87264
| 0.70952
| 2.2433
| 70.43
| -0.2654
| -0.0477
| 0.2177
| 1,538.2874
| 0.134034
| -455.136375
| -455.126471
| -455.125527
| -455.172757
| 33.8
|
OCC(NCC#N)C=O
|
N#CCNC(C=O)CO
| false
|
CCCCC(CC)CC
| 128.131
| 30.5535
| -1.34062
| 4
| 2
|
|
768
| 9.67915
| 3.70809
| 2.6898
| 1.525
| 43.82
| -0.2181
| 0.006
| 0.2241
| 451.4203
| 0.076571
| -297.530335
| -297.525359
| -297.524415
| -297.558364
| 18.02
|
NC1=NNN=C1
|
Nc1cn[nH]n1
| false
|
CC1CCCC1
|
c1cn[nH]n1
| 84.082
| 20.7951
| -0.6131
| 3
| 2
|
36,208
| 3.85333
| 1.09172
| 1.01611
| 3.899
| 81.19
| -0.2369
| -0.004
| 0.233
| 1,211.809
| 0.149568
| -364.796947
| -364.789393
| -364.788449
| -364.829706
| 29.303
|
N#CCC1=CC2CC1C2
|
N#CCC1=CC2CC1C2
| true
|
CCCC1CC2CC1C2
|
C1=CC2CC1C2
| 119.167
| 34.527
| 1.86628
| 1
| 0
|
20,596
| 3.4048
| 1.79921
| 1.20302
| 5.61
| 63.51
| -0.2375
| 0.0078
| 0.2453
| 958.6324
| 0.119365
| -395.980279
| -395.97225
| -395.971306
| -396.013612
| 27.748
|
CC1=C(CO)NN=N1
|
Cc1nn[nH]c1CO
| false
|
CCC1CCCC1C
|
c1c[nH]nn1
| 113.12
| 27.0425
| -0.39458
| 3
| 2
|
6,247
| 4.83599
| 1.26215
| 1.00092
| 3.5836
| 65.23
| -0.2567
| -0.0466
| 0.2101
| 1,074.2116
| 0.095279
| -394.799402
| -394.79129
| -394.790346
| -394.832238
| 29.253
|
NC(=O)NC(=N)C#C
|
C#CC(=N)NC(N)=O
| false
|
CCC(C)CC(C)C
| 111.104
| 29.2788
| -0.73483
| 2
| 3
|
|
5,786
| 6.30481
| 1.51368
| 1.34836
| 0.2887
| 63.61
| -0.2357
| 0.0029
| 0.2386
| 888.5019
| 0.109112
| -378.714238
| -378.707859
| -378.706915
| -378.745486
| 23.598
|
C1CN1C1=COC=N1
|
c1nc(N2CC2)co1
| false
|
C1CCC(C2CC2)C1
|
c1nc(N2CC2)co1
| 110.116
| 28.716
| 0.4946
| 3
| 0
|
45,371
| 2.7201
| 1.62322
| 1.43853
| 3.4434
| 73.72
| -0.2378
| -0.015
| 0.2228
| 988.1772
| 0.161984
| -423.068295
| -423.061064
| -423.06012
| -423.100159
| 28.93
|
O=C1CC2COC(C2)C1
|
O=C1CC2COC(C1)C2
| false
|
CC1CC2CCC(C1)C2
|
O=C1CC2COC(C1)C2
| 126.155
| 32.088
| 0.7544
| 2
| 0
|
113,859
| 2.89928
| 1.03916
| 0.84017
| 1.8856
| 79.2
| -0.2409
| 0.0705
| 0.3114
| 1,410.9132
| 0.181705
| -424.171091
| -424.161694
| -424.16075
| -424.206417
| 33.73
|
COC1CC1C1COC1
|
COC1CC1C1COC1
| true
|
CCC1CC1C1CCC1
|
C1CC1C1COC1
| 128.171
| 33.213
| 0.6677
| 2
| 0
|
77,419
| 1.91209
| 1.61825
| 1.60824
| 1.9174
| 82.26
| -0.2167
| 0.065
| 0.2817
| 1,084.3086
| 0.179651
| -387.017916
| -387.008363
| -387.007419
| -387.05191
| 35.961
|
CC1C2(C)C3OC3C12C
|
CC1C2(C)C3OC3C12C
| true
|
CC1C2(C)C3CC3C12C
|
C1C2C1C1OC21
| 124.183
| 34.039
| 1.4297
| 1
| 0
|
3,702
| 3.71138
| 3.47428
| 1.81917
| 1.4768
| 55.55
| -0.212
| 0.0121
| 0.224
| 663.9821
| 0.103997
| -336.82739
| -336.820658
| -336.819714
| -336.857867
| 24.145
|
CC1=NNN=C1N
|
Cc1n[nH]nc1N
| false
|
CC1CCCC1C
|
c1cn[nH]n1
| 98.109
| 25.5321
| -0.30468
| 3
| 2
|
48,783
| 3.6539
| 1.38024
| 1.22375
| 0.8331
| 72.95
| -0.2356
| -0.0425
| 0.193
| 1,031.4198
| 0.137568
| -417.966998
| -417.959825
| -417.958881
| -417.998491
| 28.278
|
O=CC12NC1CN1CC21
|
O=CC12NC1CN1CC12
| false
|
CCC12CC1CC1CC12
|
C1C2NC2C2CN12
| 124.143
| 31.0797
| -1.4063
| 3
| 1
|
383
| 7.60375
| 2.27643
| 1.85366
| 2.1065
| 43.5
| -0.2878
| -0.0038
| 0.2839
| 617.6379
| 0.084113
| -322.425235
| -322.418738
| -322.417794
| -322.455292
| 22.348
|
OCC(O)C#N
|
N#CC(O)CO
| false
|
CCC(C)CC
| 87.078
| 18.7056
| -1.13682
| 3
| 2
|
|
126,108
| 7.04573
| 0.67765
| 0.62297
| 3.1591
| 82.12
| -0.2621
| -0.0531
| 0.209
| 1,742.3727
| 0.112718
| -416.787615
| -416.779237
| -416.778293
| -416.822472
| 28.879
|
CCC#CC1=NC=NO1
|
CCC#Cc1ncno1
| false
|
CCCCC1CCCC1
|
c1ncon1
| 122.127
| 31.467
| 0.8311
| 3
| 0
|
67,998
| 2.94548
| 1.85285
| 1.3546
| 3.7861
| 69.64
| -0.2364
| 0.0044
| 0.2408
| 945.1601
| 0.124843
| -437.849816
| -437.842827
| -437.841883
| -437.880961
| 27.933
|
CC12OC(=N)C3OC1C23
|
CC12OC(=N)C3OC1C32
| false
|
CC1CC2(C)C3CC1C32
|
N=C1OC2C3OC1C23
| 125.127
| 29.3677
| 0.14977
| 3
| 1
|
30,931
| 2.33658
| 1.36994
| 0.90279
| 4.5423
| 68.87
| -0.2138
| 0.0137
| 0.2275
| 1,243.5008
| 0.123957
| -475.081678
| -475.07286
| -475.071916
| -475.115535
| 31.801
|
CC1=C(CO)NC(=O)O1
|
Cc1oc(=O)[nH]c1CO
| false
|
CCC1CC(C)CC1C
|
O=c1[nH]cco1
| 129.115
| 29.9885
| -0.23138
| 3
| 2
|
49,603
| 2.96474
| 1.56449
| 1.11441
| 6.3093
| 72.38
| -0.2334
| -0.004
| 0.2293
| 1,054.7306
| 0.125893
| -434.080234
| -434.072631
| -434.071687
| -434.1126
| 28.974
|
N=C1NC2CC2N1C=O
|
N=C1NC2CC2N1C=O
| true
|
CCC1C(C)CC2CC21
|
N=C1NC2CC2N1
| 125.131
| 30.9584
| -0.87633
| 2
| 2
|
55,056
| 4.14844
| 0.89487
| 0.82569
| 6.7623
| 71.77
| -0.2504
| -0.0068
| 0.2436
| 1,364.3708
| 0.123806
| -434.076493
| -434.067345
| -434.066401
| -434.111242
| 32.358
|
NC(=O)C1CN1CC#N
|
N#CCN1CC1C(N)=O
| false
|
CCCC1CC1C(C)C
|
C1CN1
| 125.131
| 30.1684
| -1.32052
| 3
| 1
|
59,980
| 2.8362
| 0.78348
| 0.72339
| 1.3372
| 92.63
| -0.2597
| 0.0672
| 0.3268
| 1,791.3944
| 0.249189
| -390.709023
| -390.696948
| -390.696004
| -390.746603
| 44.556
|
CC(C)CC(O)C(C)C
|
CC(C)CC(O)C(C)C
| true
|
CC(C)CC(C)C(C)C
| 130.231
| 40.2998
| 2.0494
| 1
| 1
|
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