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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
62,497
| 2.10545
| 1.42154
| 1.17763
| 3.2348
| 78.19
| -0.232
| 0.0325
| 0.2645
| 1,155.399
| 0.156898
| -419.2092
| -419.199079
| -419.198135
| -419.243253
| 38.092
|
CC1(N)C(C#N)C1(C)O
|
CC1(N)C(C#N)C1(C)O
| true
|
CCC1C(C)(C)C1(C)C
|
C1CC1
| 126.159
| 32.3192
| -0.39182
| 3
| 2
|
118,354
| 2.38464
| 1.05191
| 0.79034
| 3.6546
| 84.23
| -0.2365
| 0.0293
| 0.2658
| 1,519.4313
| 0.193341
| -404.358887
| -404.348739
| -404.347794
| -404.395112
| 36.459
|
CCCN(C=O)C1CC1
|
CCCN(C=O)C1CC1
| true
|
CCCC(CC)C1CC1
|
C1CC1
| 127.187
| 36.083
| 1.0172
| 1
| 0
|
127,550
| 3.29238
| 1.46996
| 1.02274
| 2.4057
| 74.14
| -0.2425
| -0.0577
| 0.1848
| 1,098.4686
| 0.114634
| -450.170538
| -450.162543
| -450.161598
| -450.203829
| 28.937
|
CN1N=CC(=N)NC1=O
|
Cn1ncc(=N)[nH]c1=O
| false
|
CC1CCC(C)C(C)C1
|
N=c1cn[nH]c(=O)[nH]1
| 126.119
| 29.6834
| -1.41213
| 4
| 2
|
127,886
| 3.84486
| 1.20718
| 0.94595
| 4.4331
| 80.52
| -0.2293
| -0.0626
| 0.1667
| 1,229.8658
| 0.123846
| -430.223134
| -430.214523
| -430.213579
| -430.256744
| 30.842
|
CN=C1N=NNC(C)=N1
|
CN=c1nn[nH]c(C)n1
| false
|
CCC1CCCC(C)C1
|
N=c1nc[nH]nn1
| 125.135
| 30.4017
| -0.96138
| 4
| 1
|
15,585
| 2.81643
| 2.11535
| 1.45982
| 1.1988
| 66.11
| -0.254
| 0.0327
| 0.2867
| 887.269
| 0.129328
| -383.702954
| -383.694943
| -383.693999
| -383.735774
| 28.883
|
CC1OCOC1C#C
|
C#CC1OCOC1C
| false
|
CCC1CCCC1C
|
C1COCO1
| 112.128
| 29.12
| 0.381
| 2
| 0
|
109,223
| 4.68412
| 1.01814
| 0.91462
| 1.4928
| 77.68
| -0.2086
| 0.0616
| 0.2701
| 1,321.7985
| 0.160178
| -419.205723
| -419.197131
| -419.196187
| -419.239148
| 32.254
|
COC1=NCC2(CC2)N1
|
COC1=NCC2(CC2)N1
| true
|
CCC1CCC2(CC2)C1
|
C1=NCC2(CC2)N1
| 126.159
| 34.4117
| 0.1246
| 3
| 1
|
81,482
| 3.11992
| 1.47609
| 1.39696
| 1.6491
| 80.66
| -0.2426
| 0.0837
| 0.3262
| 1,052.3172
| 0.184981
| -387.055684
| -387.04837
| -387.047425
| -387.086975
| 30.54
|
CC1C2OC1C1CCC21
|
CC1C2OC1C1CCC12
| false
|
CC1C2CC1C1CCC21
|
C1C2OC1C1CCC21
| 124.183
| 34.039
| 1.4297
| 1
| 0
|
98,281
| 2.61554
| 1.01124
| 0.84584
| 2.5095
| 76.09
| -0.2502
| -0.0305
| 0.2197
| 1,420.876
| 0.169126
| -440.270638
| -440.260666
| -440.259722
| -440.306519
| 35.698
|
CC(C1CN1)C(=O)CO
|
CC(C(=O)CO)C1CN1
| false
|
CCC(C)C(C)C1CC1
|
C1CN1
| 129.159
| 33.0475
| -0.8443
| 3
| 2
|
15,098
| 5.5157
| 0.96261
| 0.88056
| 0.6043
| 82.12
| -0.2418
| -0.0231
| 0.2188
| 1,279.335
| 0.117303
| -325.433615
| -325.425452
| -325.424508
| -325.466631
| 29.566
|
C#CC#CCN1CC1
|
C#CC#CCN1CC1
| true
|
CCCCCC1CC1
|
C1CN1
| 105.14
| 33.049
| -0.0614
| 1
| 0
|
50,787
| 7.25967
| 0.61328
| 0.5655
| 5.4962
| 88.83
| -0.2567
| -0.074
| 0.1827
| 1,799.3804
| 0.087402
| -415.572194
| -415.563113
| -415.562169
| -415.607272
| 31.384
|
N=C(NC=O)C#CC#C
|
C#CC#CC(=N)NC=O
| false
|
CCCCC(C)CCC
| 120.111
| 33.5354
| -0.65373
| 2
| 2
|
|
78,039
| 2.51265
| 1.42778
| 1.26491
| 3.1575
| 77.23
| -0.2407
| 0
| 0.2406
| 1,105.8263
| 0.157883
| -419.165577
| -419.156478
| -419.155534
| -419.198784
| 34.705
|
CC1(C)C2C(O)C(=N)N12
|
CC1(C)C2C(O)C(=N)N21
| false
|
CC1C(C)C2C1C2(C)C
|
N=C1CC2CN12
| 126.159
| 33.4395
| -0.19903
| 2
| 2
|
17,977
| 2.68718
| 2.43812
| 1.50568
| 0.7667
| 64.62
| -0.2421
| 0.0962
| 0.3382
| 868.0675
| 0.155712
| -422.057592
| -422.050379
| -422.049435
| -422.088869
| 27.599
|
C1COCOCCO1
|
C1COCOCCO1
| true
|
C1CCCCCCC1
|
C1COCOCCO1
| 118.132
| 27.59
| 0.0073
| 3
| 0
|
126,929
| 5.34755
| 0.91476
| 0.78885
| 7.402
| 76.63
| -0.2406
| -0.0696
| 0.171
| 1,405.0068
| 0.124029
| -430.202559
| -430.194064
| -430.19312
| -430.236942
| 29.916
|
CCNC1=CN=NN=N1
|
CCNc1cnnnn1
| false
|
CCCC1CCCCC1
|
c1cnnnn1
| 125.135
| 31.7857
| -0.3016
| 5
| 1
|
94,703
| 3.21446
| 1.23941
| 1.06172
| 0.5595
| 78
| -0.2239
| 0.0713
| 0.2953
| 1,207.9056
| 0.182834
| -424.216389
| -424.207688
| -424.206744
| -424.249193
| 34.536
|
CC12CC1CC(O)CO2
|
CC12CC1CC(O)CO2
| true
|
CC1CCC2(C)CC2C1
|
C1COC2CC2C1
| 128.171
| 33.0878
| 0.5462
| 2
| 1
|
104,576
| 2.28919
| 1.36331
| 1.07837
| 2.6994
| 75.32
| -0.2434
| -0.0158
| 0.2276
| 1,210.2492
| 0.169338
| -440.277097
| -440.267261
| -440.266317
| -440.312348
| 35.885
|
CC(=O)CC1(CO)CN1
|
CC(=O)CC1(CO)CN1
| true
|
CCC1(CC(C)C)CC1
|
C1CN1
| 129.159
| 33.1175
| -0.7002
| 3
| 2
|
24,165
| 5.2596
| 0.96677
| 0.85774
| 0.9341
| 74.3
| -0.2083
| 0.0248
| 0.2331
| 1,327.0589
| 0.136319
| -421.820105
| -421.812375
| -421.811431
| -421.853136
| 29.42
|
C1CC1OC1=COC=C1
|
c1cc(OC2CC2)co1
| false
|
C1CCC(CC2CC2)C1
|
c1cc(OC2CC2)co1
| 124.139
| 32.358
| 1.8208
| 2
| 0
|
86,859
| 3.01834
| 1.25268
| 1.03811
| 2.7072
| 66.81
| -0.2878
| -0.007
| 0.2809
| 1,129.652
| 0.113285
| -453.968406
| -453.960385
| -453.95944
| -454.001432
| 29.535
|
OC1CC(OC1=N)C#N
|
N#CC1CC(O)C(=N)O1
| false
|
CCC1CC(C)C(C)C1
|
N=C1CCCO1
| 126.115
| 28.8365
| -0.36295
| 4
| 2
|
12,808
| 3.45803
| 2.02315
| 1.53205
| 1.9938
| 72.6
| -0.2402
| 0.0075
| 0.2477
| 884.6036
| 0.154574
| -347.80652
| -347.799174
| -347.79823
| -347.83784
| 28.613
|
CC12OC1CCC=C2
|
CC12C=CCCC1O2
| false
|
CC12CCCCC1C2
|
C1=CC2OC2CC1
| 110.156
| 31.652
| 1.4939
| 1
| 0
|
51,413
| 3.88256
| 1.0054
| 0.98042
| 2.9422
| 80.71
| -0.2363
| -0.0202
| 0.216
| 1,266.3647
| 0.159725
| -385.862487
| -385.854656
| -385.853712
| -385.895807
| 30.19
|
O=CCC1C2C=CC1C2
|
O=CCC1C2C=CC1C2
| true
|
CCCC1C2CCC1C2
|
C1=CC2CC1C2
| 122.167
| 34.908
| 1.3975
| 1
| 0
|
50,781
| 7.47747
| 0.48019
| 0.46747
| 2.8536
| 86.51
| -0.2453
| -0.0265
| 0.2188
| 2,297.9799
| 0.156749
| -385.858587
| -385.848551
| -385.847607
| -385.896614
| 34.53
|
O=CCC#CCC1CC1
|
O=CCC#CCC1CC1
| true
|
CCCCCCC1CC1
|
C1CC1
| 122.167
| 35.798
| 1.3789
| 1
| 0
|
98,766
| 3.26633
| 1.2089
| 0.98641
| 4.9692
| 72.64
| -0.2383
| 0.018
| 0.2563
| 1,222.804
| 0.147008
| -439.061277
| -439.052406
| -439.051462
| -439.095918
| 31.972
|
CNC(=O)C1OC2CC12
|
CNC(=O)C1OC2CC21
| false
|
CCC(C)C1CC2CC21
|
C1OC2CC12
| 127.143
| 30.8347
| -0.4803
| 2
| 1
|
18,616
| 2.91091
| 1.96384
| 1.61297
| 0.2217
| 80.27
| -0.2154
| 0.0306
| 0.246
| 928.8955
| 0.177788
| -311.879618
| -311.871729
| -311.870785
| -311.911321
| 30.781
|
CC1C2CC=C(C)C12
|
CC1=CCC2C(C)C12
| false
|
CC1CCC2C(C)C12
|
C1=CC2CC2C1
| 108.184
| 34.518
| 2.2185
| 0
| 0
|
98,831
| 2.93547
| 1.09129
| 0.96355
| 3.4147
| 71.8
| -0.2511
| -0.0369
| 0.2142
| 1,290.0496
| 0.157152
| -460.1519
| -460.14236
| -460.141415
| -460.187306
| 33.882
|
CC1COC1C(=O)CO
|
CC1COC1C(=O)CO
| true
|
CCC(C)C1CCC1C
|
C1COC1
| 130.143
| 30.9968
| -0.4173
| 3
| 1
|
36,651
| 4.42766
| 0.78238
| 0.75413
| 2.0551
| 81.34
| -0.2378
| 0.0558
| 0.2936
| 1,542.1609
| 0.15809
| -385.806848
| -385.798032
| -385.797088
| -385.841365
| 32.851
|
C#CCCC1C2COC12
|
C#CCCC1C2COC12
| true
|
CCCCC1C2CCC12
|
C1OC2CC12
| 122.167
| 34.787
| 1.0446
| 1
| 0
|
24,321
| 3.94645
| 1.67144
| 1.17415
| 3.3966
| 83.19
| -0.1922
| -0.0336
| 0.1586
| 974.295
| 0.117883
| -379.748128
| -379.742072
| -379.741128
| -379.778278
| 25.249
|
N1C=C2C=CC=NC2=C1
|
c1cnc2c[nH]cc2c1
| false
|
C1CCC2CCCC2C1
|
c1cnc2c[nH]cc2c1
| 118.139
| 36.0937
| 1.5629
| 1
| 1
|
116,015
| 2.40691
| 1.25007
| 0.88466
| 0.7417
| 74.37
| -0.2474
| 0.0122
| 0.2596
| 1,327.6791
| 0.158115
| -460.153465
| -460.144019
| -460.143075
| -460.188288
| 33.566
|
COC1OCC=C1CO
|
COC1OCC=C1CO
| true
|
CCC1CCCC1CC
|
C1=CCOC1
| 130.143
| 31.9178
| -0.0922
| 3
| 1
|
17,185
| 4.06191
| 1.86584
| 1.59094
| 1.4437
| 60.7
| -0.2349
| 0.054
| 0.2889
| 815.8114
| 0.118424
| -399.667496
| -399.660655
| -399.659711
| -399.698666
| 25.879
|
OCC12NC3C1OC23
|
OCC12NC3C1OC32
| false
|
CCC12CC3C1CC32
|
N1C2C3OC2C13
| 113.116
| 25.4015
| -1.5297
| 3
| 2
|
28,224
| 5.03386
| 1.30013
| 1.0503
| 1.2982
| 65.33
| -0.1904
| 0.0014
| 0.1918
| 1,079.2655
| 0.101304
| -473.810839
| -473.803409
| -473.802465
| -473.843029
| 26.774
|
CC1=NC2=C(OCO2)O1
|
Cc1nc2c(o1)OCO2
| false
|
CC1CC2CCCC2C1
|
c1nc2c(o1)OCO2
| 127.099
| 27.363
| 0.71172
| 4
| 0
|
75,773
| 2.67303
| 1.24721
| 1.09727
| 3.1634
| 75.61
| -0.2417
| -0.0217
| 0.22
| 1,164.4807
| 0.131742
| -421.798054
| -421.788524
| -421.787579
| -421.832297
| 35.252
|
CC1C(=O)CC1(O)C#C
|
C#CC1(O)CC(=O)C1C
| false
|
CCC1(C)CC(C)C1C
|
O=C1CCC1
| 124.139
| 32.5708
| -0.0404
| 2
| 1
|
125,748
| 2.0843
| 1.6121
| 0.95424
| 1.9826
| 75.23
| -0.2435
| -0.0052
| 0.2383
| 1,226.9371
| 0.146345
| -439.093566
| -439.084097
| -439.083153
| -439.128234
| 33.654
|
CC1=C(CO)C(C)=NO1
|
Cc1noc(C)c1CO
| false
|
CCC1C(C)CCC1C
|
c1cnoc1
| 127.143
| 31.8998
| 0.78374
| 3
| 1
|
92,088
| 2.55672
| 1.58741
| 1.24119
| 0.7889
| 78.12
| -0.2255
| 0.083
| 0.3085
| 1,105.0381
| 0.182059
| -424.206842
| -424.198085
| -424.197141
| -424.239918
| 34.151
|
CC1OC2CC2OC1C
|
CC1OC2CC2OC1C
| true
|
CC1CC2CC2CC1C
|
C1COC2CC2O1
| 128.171
| 33.287
| 0.9511
| 2
| 0
|
128,550
| 2.53989
| 1.50624
| 0.95121
| 3.0628
| 73.69
| -0.2366
| -0.0634
| 0.1732
| 1,149.5548
| 0.08733
| -452.674579
| -452.666473
| -452.665529
| -452.707813
| 28.733
|
COC1=C(ON=N1)C#C
|
C#Cc1onnc1OC
| false
|
CCC1CCCC1CC
|
c1conn1
| 124.099
| 28.785
| 0.0595
| 4
| 0
|
55,507
| 3.39055
| 0.94323
| 0.76969
| 3.7344
| 68.09
| -0.249
| -0.0996
| 0.1495
| 1,427.1727
| 0.121102
| -475.090781
| -475.08095
| -475.080006
| -475.127327
| 33.97
|
CC(=O)C(=O)CC(N)=O
|
CC(=O)C(=O)CC(N)=O
| true
|
CC(C)CC(C)C(C)C
| 129.115
| 29.4994
| -0.9801
| 3
| 1
|
|
109,082
| 4.15247
| 1.02142
| 0.9303
| 1.6724
| 85.1
| -0.2332
| 0.0231
| 0.2562
| 1,348.0145
| 0.183732
| -387.093032
| -387.084604
| -387.08366
| -387.126485
| 32.205
|
CCC1=CC2COC2C1
|
CCC1=CC2COC2C1
| true
|
CCC1CC2CCC2C1
|
C1=CC2COC2C1
| 124.183
| 36.221
| 1.7415
| 1
| 0
|
57,986
| 4.03099
| 0.70856
| 0.6244
| 2.2635
| 78.5
| -0.2614
| -0.0315
| 0.2299
| 1,751.1769
| 0.155208
| -423.016141
| -423.005676
| -423.004731
| -423.052676
| 37.258
|
CC(O)C(=O)CCC#C
|
C#CCCC(=O)C(C)O
| false
|
CCCCC(C)C(C)C
| 126.155
| 34.7548
| 0.3497
| 2
| 1
|
|
107,908
| 3.64515
| 1.24352
| 1.16938
| 3.3525
| 64.93
| -0.2346
| -0.009
| 0.2256
| 1,062.4511
| 0.111391
| -457.698493
| -457.690909
| -457.689965
| -457.731022
| 28.6
|
OCC12OC3C1C2C3=O
|
O=C1C2OC3(CO)C1C23
| false
|
CCC12CC3C(C)C1C32
|
O=C1C2OC3C1C23
| 126.111
| 26.6768
| -1.055
| 3
| 1
|
6,371
| 5.06976
| 0.98406
| 0.85959
| 3.408
| 72.26
| -0.2509
| -0.0221
| 0.2288
| 1,384.8064
| 0.174253
| -386.174569
| -386.164781
| -386.163837
| -386.209769
| 34.828
|
CCC(=O)CC(C)O
|
CCC(=O)CC(C)O
| true
|
CCC(C)CC(C)C
| 116.16
| 31.5958
| 0.7364
| 2
| 1
|
|
3,746
| 6.76738
| 2.20545
| 1.68098
| 2.3359
| 56.45
| -0.2132
| 0.028
| 0.2412
| 708.1475
| 0.103371
| -340.657975
| -340.651529
| -340.650585
| -340.688556
| 23.232
|
CN1C=CC(O)=N1
|
Cn1ccc(O)n1
| false
|
CC1CCC(C)C1
|
c1cn[nH]c1
| 98.105
| 24.8728
| 0.1257
| 3
| 1
|
11,355
| 4.54025
| 1.19624
| 1.05613
| 2.1127
| 77.63
| -0.2395
| 0.0173
| 0.2568
| 1,183.8131
| 0.177353
| -349.024977
| -349.016277
| -349.015333
| -349.058682
| 32.105
|
CCC1=CC(O)CC1
|
CCC1=CC(O)CC1
| true
|
CCC1CCC(C)C1
|
C1=CCCC1
| 112.172
| 33.6148
| 1.4775
| 1
| 1
|
93,260
| 2.15766
| 1.63449
| 1.1893
| 3.2461
| 77.93
| -0.2352
| -0.0148
| 0.2205
| 1,129.9644
| 0.181008
| -424.266885
| -424.257196
| -424.256252
| -424.300895
| 36.738
|
CC1(C)C(O)CCC1=O
|
CC1(C)C(=O)CCC1O
| false
|
CC1CCC(C)C1(C)C
|
O=C1CCCC1
| 128.171
| 34.0288
| 0.7364
| 2
| 1
|
70,655
| 2.4785
| 1.59459
| 1.18805
| 3.4346
| 72.18
| -0.2486
| 0.0214
| 0.2699
| 1,055.8534
| 0.137311
| -418.000611
| -417.992653
| -417.991709
| -418.032929
| 30.875
|
OC12CC1CNC2C#N
|
N#CC1NCC2CC21O
| false
|
CCC1CCC2CC12C
|
C1NCC2CC12
| 124.143
| 30.4605
| -0.76722
| 3
| 2
|
65,111
| 3.17787
| 1.09766
| 0.99113
| 0.2067
| 92.1
| -0.2217
| 0.0326
| 0.2543
| 1,344.8342
| 0.206613
| -351.165996
| -351.156896
| -351.155951
| -351.199989
| 35.3
|
CC1(CC1)C1=CCCC1
|
CC1(C2=CCCC2)CC1
| false
|
CC1(C2CCCC2)CC1
|
C1=C(C2CC2)CCC1
| 122.211
| 39.275
| 2.8968
| 0
| 0
|
21,731
| 3.53787
| 1.91357
| 1.31326
| 5.1637
| 59.81
| -0.2359
| -0.0236
| 0.2123
| 885.8372
| 0.109339
| -411.996617
| -411.98946
| -411.988516
| -412.027953
| 26.778
|
NCC1=NON=C1N
|
NCc1nonc1N
| false
|
CCC1CCCC1C
|
c1cnon1
| 114.108
| 26.6018
| -0.8895
| 5
| 2
|
23,719
| 6.03645
| 1.56275
| 1.24138
| 1.9966
| 55.86
| -0.247
| -0.0592
| 0.1878
| 849.3959
| 0.073455
| -438.740947
| -438.73511
| -438.734166
| -438.770982
| 22.183
|
OC1=NC=C(F)N=C1
|
Oc1cnc(F)cn1
| false
|
CC1CCC(C)CC1
|
c1cnccn1
| 114.079
| 23.6548
| 0.3213
| 3
| 1
|
43,461
| 2.85002
| 1.53221
| 1.08913
| 1.9189
| 66.9
| -0.2609
| -0.0475
| 0.2134
| 1,063.2515
| 0.111591
| -457.813677
| -457.806055
| -457.80511
| -457.846248
| 28.63
|
O=C1CC(=O)C2(CC2)O1
|
O=C1CC(=O)C2(CC2)O1
| true
|
CC1CC(C)C2(CC2)C1
|
O=C1CC(=O)C2(CC2)O1
| 126.111
| 27.681
| 0.035
| 3
| 0
|
40,983
| 3.94054
| 1.57542
| 1.49931
| 0.3583
| 84.85
| -0.2184
| 0.0047
| 0.2231
| 951.3037
| 0.16118
| -348.633409
| -348.627067
| -348.626122
| -348.663551
| 28.038
|
C1CC23C1C1C2C=CC31
|
C1=CC2C3C1C21CCC31
| false
|
C1CC2C3C1C21CCC31
|
C1=CC2C3C1C21CCC31
| 118.179
| 34.767
| 1.8284
| 0
| 0
|
76,296
| 2.52567
| 1.63907
| 1.134
| 2.0818
| 64.16
| -0.2689
| -0.0239
| 0.245
| 1,034.6845
| 0.113744
| -491.123916
| -491.116025
| -491.115081
| -491.156328
| 30.047
|
OC1C(O)C(=O)NC1=N
|
N=C1NC(=O)C(O)C1O
| false
|
CC1CC(C)C(C)C1C
|
N=C1CCC(=O)N1
| 130.103
| 27.883
| -2.18473
| 4
| 4
|
120,660
| 2.95525
| 0.98706
| 0.85004
| 1.5354
| 80.06
| -0.2348
| 0.0751
| 0.3099
| 1,450.3378
| 0.180953
| -424.175292
| -424.165819
| -424.164875
| -424.210395
| 34.368
|
CCOC1CC11COC1
|
CCOC1CC12COC2
| false
|
CCCC1CC12CCC2
|
C1CC12COC2
| 128.171
| 33.283
| 0.8118
| 2
| 0
|
43,630
| 5.3974
| 0.84481
| 0.77011
| 2.0066
| 72.76
| -0.2534
| 0.0305
| 0.2839
| 1,431.0695
| 0.148055
| -439.080433
| -439.071979
| -439.071035
| -439.115067
| 30.358
|
O=C1CC(N1)C1COC1
|
O=C1CC(C2COC2)N1
| false
|
CC1CC(C2CCC2)C1
|
O=C1CC(C2COC2)N1
| 127.143
| 30.8567
| -0.4787
| 2
| 1
|
8,829
| 3.17209
| 1.48899
| 1.17602
| 1.7226
| 63.72
| -0.2483
| -0.0013
| 0.247
| 1,040.0346
| 0.116734
| -399.781914
| -399.772772
| -399.771827
| -399.816152
| 31.438
|
COC(=O)C(N)C#C
|
C#CC(N)C(=O)OC
| false
|
CCC(C)C(C)CC
| 113.116
| 28.8244
| -0.8801
| 3
| 1
|
|
107,023
| 2.83199
| 1.25275
| 1.04276
| 0.8744
| 85.63
| -0.2392
| 0.0793
| 0.3185
| 1,278.7228
| 0.203992
| -388.256499
| -388.246514
| -388.24557
| -388.290963
| 37.613
|
COC12CC1C(C)C2C
|
COC12CC1C(C)C2C
| true
|
CCC12CC1C(C)C2C
|
C1CC2CC12
| 126.199
| 36.175
| 1.6773
| 1
| 0
|
56,039
| 3.71932
| 0.99939
| 0.92092
| 3.2646
| 68.18
| -0.2485
| 0.0528
| 0.3013
| 1,300.8034
| 0.148432
| -476.2713
| -476.26243
| -476.261486
| -476.306415
| 31.84
|
NC(=O)OC1CCOC1
|
NC(=O)OC1CCOC1
| true
|
CC(C)CC1CCCC1
|
C1CCOC1
| 131.131
| 29.8924
| -0.1294
| 3
| 1
|
92,170
| 2.62224
| 1.93086
| 1.34362
| 2.2415
| 78.16
| -0.1947
| 0.0844
| 0.2792
| 1,006.257
| 0.171397
| -403.093004
| -403.085213
| -403.084269
| -403.124742
| 31.562
|
CN1CC2OC3C2C13C
|
CN1CC2OC3C2C31C
| false
|
CC1CC2CC3C2C13C
|
C1NC2C3OC1C23
| 125.171
| 33.186
| 0.0877
| 2
| 0
|
132,540
| 3.07992
| 1.35008
| 0.94412
| 2.0014
| 72.56
| -0.2281
| -0.0234
| 0.2047
| 1,168.5094
| 0.112799
| -461.983114
| -461.975326
| -461.974382
| -462.015611
| 29.244
|
CC1=CN=C(O)C(F)=C1
|
Cc1cnc(O)c(F)c1
| false
|
CC1CCC(C)C(C)C1
|
c1ccncc1
| 127.118
| 30.5968
| 1.23472
| 2
| 1
|
42,378
| 8.56032
| 0.5908
| 0.55451
| 3.0199
| 83.38
| -0.2635
| -0.0976
| 0.1659
| 1,811.6792
| 0.074018
| -398.307119
| -398.297994
| -398.29705
| -398.342172
| 31.068
|
O=C(CC#CC#C)C#N
|
C#CC#CCC(=O)C#N
| false
|
CCCCCC(C)CC
| 117.107
| 31.846
| 0.10578
| 2
| 0
|
|
22,246
| 3.38088
| 0.7546
| 0.71116
| 2.3482
| 76.35
| -0.2441
| 0.0066
| 0.2508
| 1,663.7851
| 0.167246
| -477.36815
| -477.357189
| -477.356245
| -477.405015
| 38.297
|
COCC(O)C(C)=NO
|
COCC(O)C(C)=NO
| true
|
CCCC(C)C(C)CC
| 133.147
| 32.7783
| -0.1562
| 4
| 2
|
|
12,876
| 2.72546
| 2.33592
| 1.81028
| 2.7453
| 64.91
| -0.2321
| 0.0023
| 0.2344
| 796.7003
| 0.130475
| -383.723966
| -383.716817
| -383.715873
| -383.754724
| 28.464
|
OC1C2CC=CC12O
|
OC1C2CC=CC12O
| true
|
CC1C2CCCC12C
|
C1=CC2CC2C1
| 112.128
| 28.2036
| -0.3319
| 2
| 2
|
83,350
| 2.13433
| 1.96154
| 1.56216
| 1.3624
| 81.27
| -0.2364
| 0.0223
| 0.2587
| 994.529
| 0.184058
| -387.102025
| -387.093917
| -387.092972
| -387.133828
| 33.404
|
CC1C2CCC1(O)C=C2
|
CC1C2C=CC1(O)CC2
| false
|
CC1C2CCC1(C)CC2
|
C1=CC2CCC1C2
| 124.183
| 35.9778
| 1.3334
| 1
| 1
|
58,657
| 1.88815
| 1.52541
| 1.18449
| 4.6129
| 80.48
| -0.2481
| 0.0235
| 0.2716
| 1,186.0644
| 0.169612
| -399.30458
| -399.294431
| -399.293487
| -399.339247
| 37.127
|
CC(N)C1(CN1C)C#N
|
CC(N)C1(C#N)CN1C
| false
|
CCC1(C(C)C)CC1C
|
C1CN1
| 125.175
| 34.6234
| -0.45862
| 3
| 1
|
128,251
| 3.14477
| 1.37184
| 0.971
| 6.5294
| 74.44
| -0.2349
| -0.0578
| 0.1771
| 1,157.6928
| 0.113934
| -446.282816
| -446.27444
| -446.273496
| -446.316369
| 29.953
|
CNC1=NC(=N)N=NN1
|
CNc1nc(=N)nn[nH]1
| false
|
CCC1CCCC(C)C1
|
N=c1nc[nH]nn1
| 126.123
| 29.5791
| -1.27913
| 5
| 3
|
68,893
| 2.28023
| 1.75848
| 1.27629
| 1.2872
| 84.08
| -0.2278
| 0.0235
| 0.2514
| 1,085.6687
| 0.182773
| -387.094127
| -387.085406
| -387.084462
| -387.126785
| 34.823
|
CC12CC1(O)CCC=C2
|
CC12C=CCCC1(O)C2
| false
|
CC12CCCCC1(C)C2
|
C1=CC2CC2CC1
| 124.183
| 36.0478
| 1.4775
| 1
| 1
|
94,746
| 3.75405
| 1.14757
| 1.00776
| 3.5043
| 80.98
| -0.2576
| 0.0182
| 0.2758
| 1,218.7239
| 0.161241
| -382.084566
| -382.076328
| -382.075383
| -382.117174
| 31.864
|
CC1CCC2(NC12)C#N
|
CC1CCC2(C#N)NC12
| false
|
CCC12CCC(C)C1C2
|
C1CC2NC2C1
| 122.171
| 33.6657
| 0.65048
| 2
| 1
|
19,797
| 2.99224
| 2.73737
| 1.88796
| 3.261
| 62.56
| -0.2238
| 0.0592
| 0.283
| 739.4956
| 0.133409
| -379.860373
| -379.854111
| -379.853167
| -379.890454
| 25.59
|
OC1C2NC2C2NC12
|
OC1C2NC2C2NC12
| true
|
CC1C2CC2C2CC12
|
C1C2NC2C2NC12
| 112.132
| 27.4302
| -1.9583
| 3
| 3
|
17,714
| 6.96667
| 1.52487
| 1.46264
| 2.7197
| 65.57
| -0.2236
| 0.0011
| 0.2247
| 861.1667
| 0.118629
| -362.574107
| -362.567679
| -362.566734
| -362.604449
| 25.101
|
CN1C2C3C1C2C3=O
|
CN1C2C3C(=O)C2C31
| false
|
CC1C2C3C(C)C2C13
|
O=C1C2C3NC2C13
| 109.128
| 27.326
| -0.5023
| 2
| 0
|
121,665
| 4.1346
| 0.73607
| 0.67282
| 3.5638
| 75.2
| -0.2485
| 0.0199
| 0.2685
| 1,677.0602
| 0.159924
| -456.344371
| -456.334803
| -456.333858
| -456.380222
| 34.005
|
OCCNC(=O)C1CN1
|
O=C(NCCO)C1CN1
| false
|
CCCCC(C)C1CC1
|
C1CN1
| 130.147
| 31.8862
| -1.9333
| 3
| 3
|
18,703
| 3.30818
| 2.28935
| 1.56833
| 1.9667
| 68.07
| -0.244
| 0.0264
| 0.2704
| 835.2929
| 0.143934
| -363.861954
| -363.855039
| -363.854094
| -363.89296
| 26.939
|
CC1N=COC2CC12
|
CC1N=COC2CC12
| true
|
CC1CCCC2CC12
|
C1=NCC2CC2O1
| 111.144
| 30.934
| 0.8219
| 2
| 0
|
106,755
| 2.12807
| 1.69139
| 1.13429
| 3.4355
| 73.7
| -0.233
| 0.0071
| 0.2401
| 1,128.5189
| 0.145841
| -439.069003
| -439.059883
| -439.058939
| -439.102902
| 33.394
|
COC12CC1(C)NC2=O
|
COC12CC1(C)NC2=O
| true
|
CCC12CC1(C)CC2C
|
O=C1NC2CC12
| 127.143
| 30.9047
| -0.3362
| 2
| 1
|
48,710
| 3.52141
| 1.32663
| 1.13627
| 3.0515
| 79.88
| -0.242
| -0.0134
| 0.2285
| 1,106.9318
| 0.160651
| -385.887992
| -385.880517
| -385.879573
| -385.919786
| 30.132
|
O=CC12CC1C1CC1C2
|
O=CC12CC3CC3C1C2
| false
|
CCC12CC3CC3C1C2
|
C1C2CC2C2CC12
| 122.167
| 32.818
| 1.2314
| 1
| 0
|
20,269
| 4.4492
| 2.63176
| 2.39012
| 1.65
| 70.09
| -0.2224
| 0.0923
| 0.3147
| 664.7833
| 0.146446
| -326.660327
| -326.655309
| -326.654365
| -326.689007
| 22.267
|
C1C2C3C1N1C2CC31
|
C1C2C3C1N1C2CC31
| true
|
C1C2C3CC4C2C1C34
|
C1C2C3C1N1C2CC31
| 107.156
| 29.417
| 0.4612
| 1
| 0
|
73,410
| 2.58625
| 2.28191
| 1.59512
| 1.617
| 80.29
| -0.228
| 0.0852
| 0.3131
| 913.5491
| 0.1735
| -365.969016
| -365.962123
| -365.961179
| -365.99974
| 29.26
|
CC12CCC3C4C(C13)N24
|
CC12CCC3C4C(C31)N42
| false
|
CC12CCC3C4C(C31)C42
|
C1CC2C3C1C1C3N21
| 121.183
| 34.034
| 0.8513
| 1
| 0
|
81,676
| 3.57645
| 1.31004
| 1.21566
| 2.7584
| 72.73
| -0.2468
| 0.022
| 0.2688
| 1,065.2745
| 0.1494
| -439.082999
| -439.075468
| -439.074524
| -439.11496
| 30.072
|
OC1C2CC1OC(=N)C2
|
N=C1CC2CC(O1)C2O
| false
|
CC1CC2CC(C1)C2C
|
N=C1CC2CC(C2)O1
| 127.143
| 31.3305
| 0.13337
| 3
| 2
|
132,595
| 3.15773
| 1.29686
| 0.92008
| 2.4614
| 72.98
| -0.1933
| 0.006
| 0.1993
| 1,159.8006
| 0.113089
| -461.977432
| -461.969651
| -461.968707
| -462.009276
| 30.81
|
NC1=CC(F)=CC=C1O
|
Nc1cc(F)ccc1O
| false
|
CC1CCC(C)C(C)C1
|
c1ccccc1
| 127.118
| 32.4772
| 1.1135
| 2
| 2
|
2,914
| 5.20152
| 2.27975
| 1.97268
| 2.3665
| 49.95
| -0.254
| -0.0337
| 0.2202
| 658.9679
| 0.101662
| -381.585231
| -381.578743
| -381.577799
| -381.616587
| 21.841
|
O=CC1COCO1
|
O=CC1COCO1
| true
|
CCC1CCCC1
|
C1COCO1
| 102.089
| 21.756
| -0.4418
| 3
| 0
|
35,635
| 3.27435
| 1.37813
| 1.07815
| 4.4654
| 77.42
| -0.2473
| -0.0042
| 0.2431
| 1,098.5338
| 0.138865
| -380.872652
| -380.86523
| -380.864286
| -380.904585
| 28.956
|
N#CC1CC=CC2NC12
|
N#CC1CC=CC2NC12
| true
|
CCC1CCCC2CC12
|
C1=CC2NC2CC1
| 120.155
| 33.5717
| 0.42648
| 2
| 1
|
55,529
| 4.33162
| 0.89828
| 0.85421
| 3.3526
| 72.06
| -0.2638
| -0.0197
| 0.2441
| 1,390.3328
| 0.13488
| -455.154902
| -455.145718
| -455.144774
| -455.190193
| 32.12
|
CC(=N)OC(=O)C1CN1
|
CC(=N)OC(=O)C1CN1
| true
|
CC(C)CC(C)C1CC1
|
C1CN1
| 128.131
| 31.2834
| -0.50143
| 4
| 2
|
88,821
| 2.89204
| 1.10703
| 0.88415
| 1.5793
| 86.51
| -0.2379
| 0.0849
| 0.3228
| 1,412.3136
| 0.205201
| -388.264194
| -388.254412
| -388.253468
| -388.299615
| 36.203
|
CC1CC1C1OCC1C
|
CC1CC1C1OCC1C
| true
|
CC1CCC1C1CC1C
|
C1CC(C2CC2)O1
| 126.199
| 36.175
| 1.6773
| 1
| 0
|
2,484
| 4.74486
| 2.60119
| 2.39945
| 1.2978
| 63.27
| -0.2571
| 0.083
| 0.3401
| 645.9474
| 0.151089
| -309.706371
| -309.700467
| -309.699523
| -309.735674
| 24.118
|
OC1CC2CC1C2
|
OC1CC2CC1C2
| true
|
CC1CC2CC1C2
|
C1CC2CC1C2
| 98.145
| 26.8378
| 0.7772
| 1
| 1
|
112,679
| 2.65023
| 1.33488
| 1.10536
| 2.3608
| 71.7
| -0.244
| -0.0237
| 0.2204
| 1,171.9661
| 0.157651
| -460.189622
| -460.18042
| -460.179476
| -460.224006
| 33.426
|
COC1CC(=O)C(C)O1
|
COC1CC(=O)C(C)O1
| true
|
CCC1CC(C)C(C)C1
|
O=C1CCOC1
| 130.143
| 30.968
| 0.3368
| 3
| 0
|
51,106
| 5.00935
| 0.963
| 0.91257
| 2.8679
| 72.17
| -0.2459
| -0.0185
| 0.2274
| 1,250.5302
| 0.12371
| -437.896253
| -437.888122
| -437.887178
| -437.929855
| 30.046
|
O=CNC12CC1C(=O)C2
|
O=CNC12CC(=O)C1C2
| false
|
CCCC12CC(C)C1C2
|
O=C1CC2CC12
| 125.127
| 29.6617
| -0.5361
| 2
| 1
|
126,344
| 2.84086
| 1.39479
| 1.00535
| 0.6941
| 79.74
| -0.2358
| -0.0549
| 0.1809
| 1,173.8946
| 0.136706
| -417.990763
| -417.98262
| -417.981675
| -418.023744
| 30.463
|
CCC1=CON=CC1=N
|
CCc1concc1=N
| false
|
CCC1CCCCC1C
|
N=c1cconc1
| 124.143
| 31.7357
| 0.71647
| 3
| 1
|
63,610
| 2.91161
| 1.0595
| 0.94423
| 4.1157
| 82.31
| -0.2514
| -0.0605
| 0.1908
| 1,318.7913
| 0.144374
| -401.906923
| -401.8972
| -401.896256
| -401.941608
| 35.622
|
CC1(C)NC1C(=O)C#C
|
C#CC(=O)C1NC1(C)C
| false
|
CCC(C)C1CC1(C)C
|
C1CN1
| 123.155
| 34.8427
| -0.0609
| 2
| 1
|
75,518
| 2.5887
| 1.45257
| 1.11772
| 1.9142
| 82.85
| -0.2344
| 0.0129
| 0.2473
| 1,166.704
| 0.1718
| -403.14984
| -403.141286
| -403.140342
| -403.182825
| 32.793
|
CC1=CCCN=COC1
|
CC1=CCCN=COC1
| true
|
CC1CCCCCCC1
|
C1=CCOC=NCC1
| 125.171
| 37.685
| 1.3813
| 2
| 0
|
18,696
| 3.36556
| 2.41675
| 1.56565
| 3.5854
| 57.21
| -0.2671
| -0.0037
| 0.2634
| 775.9912
| 0.108772
| -419.691648
| -419.685369
| -419.684425
| -419.722246
| 23.845
|
O=C1OCOC2CC12
|
O=C1OCOC2CC12
| true
|
CC1CCCC2CC12
|
O=C1OCOC2CC12
| 114.1
| 23.939
| -0.0942
| 3
| 0
|
85,087
| 2.59069
| 1.34595
| 0.93357
| 4.1537
| 70.17
| -0.2649
| -0.0914
| 0.1735
| 1,203.951
| 0.111652
| -457.826668
| -457.818493
| -457.817549
| -457.859826
| 29.269
|
CC1OC(=O)C(C=O)=C1
|
CC1C=C(C=O)C(=O)O1
| false
|
CCC1CC(C)CC1C
|
O=C1C=CCO1
| 126.111
| 29.701
| 0.057
| 3
| 0
|
75,091
| 3.30811
| 1.46005
| 1.08049
| 4.2497
| 76.49
| -0.2118
| -0.0042
| 0.2076
| 1,099.7123
| 0.137504
| -418.033862
| -418.025955
| -418.025011
| -418.066387
| 30.17
|
CC1=CNC(=O)N2CC12
|
CC1=CNC(=O)N2CC12
| true
|
CC1CCC(C)C2CC12
|
O=C1NC=CC2CN12
| 124.143
| 32.7827
| 0.2976
| 1
| 1
|
106,823
| 2.44723
| 1.47677
| 1.10513
| 2.1087
| 71.43
| -0.2512
| 0.0663
| 0.3174
| 1,133.1023
| 0.158738
| -460.139416
| -460.130534
| -460.12959
| -460.17287
| 33.629
|
OCC12CC1(O)COC2
|
OCC12COCC1(O)C2
| false
|
CCC12CCCC1(C)C2
|
C1OCC2CC12
| 130.143
| 29.9046
| -0.8699
| 3
| 2
|
46,277
| 3.19128
| 1.48411
| 1.2436
| 5.2148
| 64.64
| -0.2635
| -0.0009
| 0.2625
| 994.2599
| 0.112554
| -457.736022
| -457.728872
| -457.727928
| -457.767981
| 26.879
|
O=C1OCC11CC2OC12
|
O=C1OCC12CC1OC12
| false
|
CC1CCC12CC1CC12
|
O=C1OCC12CC1OC12
| 126.111
| 26.67
| -0.2993
| 3
| 0
|
90,896
| 2.33822
| 1.97779
| 1.43309
| 1.519
| 80.72
| -0.2236
| 0.0831
| 0.3067
| 1,011.0568
| 0.18317
| -387.071622
| -387.063652
| -387.062707
| -387.103403
| 32.609
|
CC1OC2C3CC1(C)C23
|
CC1OC2C3CC1(C)C32
| false
|
CC1CC2C3CC1(C)C23
|
C1OC2C3CC1C32
| 124.183
| 34.039
| 1.4297
| 1
| 0
|
27,437
| 2.50576
| 1.65396
| 1.05607
| 6.3125
| 80.18
| -0.2263
| -0.0761
| 0.1502
| 1,084.9759
| 0.114305
| -416.845113
| -416.837499
| -416.836555
| -416.877162
| 29.291
|
NC1=CC(=O)N=CC=C1
|
Nc1cccnc(=O)c1
| false
|
CC1CCCCC(C)C1
|
O=c1cccccn1
| 122.127
| 34.9194
| 0.024
| 3
| 1
|
20,609
| 3.58008
| 1.95665
| 1.27522
| 3.9577
| 65.82
| -0.2497
| -0.0451
| 0.2046
| 878.0609
| 0.081884
| -377.477636
| -377.470366
| -377.469422
| -377.509258
| 26.051
|
CC1=C(N=NO1)C#C
|
C#Cc1nnoc1C
| false
|
CCC1CCCC1C
|
c1conn1
| 108.1
| 26.97
| 0.35932
| 3
| 0
|
67,513
| 2.49062
| 1.51067
| 1.13897
| 2.5751
| 70.73
| -0.2351
| -0.0379
| 0.1972
| 1,070.6098
| 0.122436
| -437.781406
| -437.773485
| -437.77254
| -437.814122
| 30.22
|
OC12C(C=O)C1N1CC21
|
O=CC1C2N3CC3C12O
| false
|
CCC1C2C3CC3C12C
|
C1C2C1N1CC21
| 125.127
| 28.7858
| -1.3874
| 3
| 1
|
14,703
| 13.81155
| 0.51072
| 0.49862
| 0.0006
| 73.93
| -0.2447
| 0.0561
| 0.3008
| 2,127.1143
| 0.151482
| -384.902995
| -384.892738
| -384.891794
| -384.940988
| 34.019
|
OCCC#CCCO
|
OCCC#CCCO
| true
|
CCCCCCCC
| 114.144
| 31.1816
| -0.2454
| 2
| 2
|
|
85,697
| 2.19107
| 1.53024
| 1.14971
| 3.4169
| 69.16
| -0.2849
| -0.0082
| 0.2768
| 1,102.4964
| 0.122519
| -437.8523
| -437.843808
| -437.842864
| -437.885911
| 30.714
|
CC1OC(C#N)C11CO1
|
CC1OC(C#N)C12CO2
| false
|
CCC1CC(C)C12CC2
|
C1OCC12CO2
| 125.127
| 28.631
| 0.06628
| 3
| 0
|
28,354
| 3.21506
| 1.40501
| 0.98403
| 2.0823
| 79.57
| -0.194
| -0.0273
| 0.1667
| 1,156.1049
| 0.126257
| -434.150281
| -434.142091
| -434.141147
| -434.182699
| 31.268
|
CC1=CN=C(N)C(=O)N1
|
Cc1cnc(N)c(=O)[nH]1
| false
|
CC1CCC(C)C(C)C1
|
O=c1cncc[nH]1
| 125.131
| 34.0071
| -0.33948
| 3
| 2
|
118,229
| 2.03972
| 1.02138
| 0.74898
| 0.9567
| 87.42
| -0.2394
| 0.0879
| 0.3272
| 1,661.5095
| 0.224692
| -426.620501
| -426.608512
| -426.607568
| -426.658685
| 42.226
|
COCC(C)OC(C)C
|
COCC(C)OC(C)C
| true
|
CCCC(C)CC(C)C
| 132.203
| 37.559
| 1.4463
| 2
| 0
|
|
57,095
| 2.53708
| 1.30273
| 1.11596
| 1.2334
| 76.03
| -0.2497
| 0.0476
| 0.2973
| 1,180.6484
| 0.15832
| -422.991023
| -422.981854
| -422.98091
| -423.025362
| 33.498
|
CC(C#C)C1COCO1
|
C#CC(C)C1COCO1
| false
|
CCC(C)C1CCCC1
|
C1COCO1
| 126.155
| 33.689
| 0.6286
| 2
| 0
|
103,254
| 4.09292
| 1.03364
| 1.00257
| 3.7553
| 68.66
| -0.2758
| -0.0033
| 0.2726
| 1,208.8062
| 0.134256
| -458.95193
| -458.94322
| -458.942276
| -458.985397
| 32.14
|
CC1(CO)C2OC(=O)C12
|
CC1(CO)C2OC(=O)C21
| false
|
CCC1(C)C2CC(C)C21
|
O=C1OC2CC12
| 128.127
| 28.5628
| -0.4598
| 3
| 1
|
77,609
| 2.10546
| 1.61964
| 1.28483
| 3.8573
| 78.29
| -0.2567
| 0.0164
| 0.273
| 1,079.3927
| 0.146852
| -401.940649
| -401.931726
| -401.930781
| -401.9739
| 33.409
|
CC12CCC1(C#N)C2O
|
CC12CCC1(C#N)C2O
| true
|
CCC12CCC1(C)C2C
|
C1CC2CC12
| 123.155
| 31.3938
| 0.67098
| 2
| 1
|
3,249
| 6.02706
| 2.29139
| 2.1072
| 1.5928
| 64.43
| -0.2255
| 0.08
| 0.3055
| 677.7337
| 0.137931
| -288.573089
| -288.567103
| -288.566159
| -288.602558
| 23.807
|
C1C2N1CC21CC1
|
C1C2N1CC21CC1
| true
|
C1C2CC3(CC3)C12
|
C1C2N1CC21CC1
| 95.145
| 27.028
| 0.4644
| 1
| 0
|
106,302
| 3.20909
| 1.21565
| 1.12128
| 1.3992
| 85.41
| -0.2373
| 0.0862
| 0.3235
| 1,247.1381
| 0.205647
| -388.296652
| -388.287564
| -388.28662
| -388.329984
| 35.927
|
CCC12CC(C)(CC1)O2
|
CCC12CCC(C)(C1)O2
| false
|
CCC12CCC(C)(C1)C2
|
C1CC2CC1O2
| 126.199
| 36.363
| 2.108
| 1
| 0
|
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