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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
128,373
| 2.73478
| 1.21171
| 0.84971
| 4.5598
| 71.63
| -0.2191
| 0.0135
| 0.2326
| 1,318.7107
| 0.135746
| -455.123672
| -455.114481
| -455.113537
| -455.158445
| 32.384
|
CNC1=NOC=C1CO
|
CNc1nocc1CO
| false
|
CCC1CCCC1CC
|
c1cnoc1
| 128.131
| 31.9725
| 0.2086
| 4
| 2
|
59,290
| 2.68724
| 1.43411
| 1.17158
| 2.6457
| 72.86
| -0.2203
| -0.0081
| 0.2123
| 1,104.4746
| 0.147712
| -439.130166
| -439.121488
| -439.120544
| -439.163619
| 32.926
|
CC(O)C1C=CNC1=O
|
CC(O)C1C=CNC1=O
| true
|
CC(C)C1CCCC1C
|
O=C1CC=CN1
| 127.143
| 32.4535
| -0.3731
| 2
| 2
|
27,212
| 3.51303
| 1.61139
| 1.11237
| 2.6882
| 76.71
| -0.1843
| -0.0143
| 0.17
| 1,018.2195
| 0.116005
| -416.853911
| -416.847175
| -416.846231
| -416.8849
| 26.654
|
OC1=C2C=CCN2C=N1
|
Oc1ncn2c1C=CC2
| false
|
CC1CCC2CCCC12
|
C1=Cc2cncn2C1
| 122.127
| 32.9258
| 0.6155
| 3
| 1
|
114,780
| 3.39866
| 1.3744
| 1.29809
| 2.7134
| 77.84
| -0.2246
| 0.0775
| 0.3021
| 1,075.1666
| 0.172882
| -403.095622
| -403.087992
| -403.087048
| -403.127711
| 30.134
|
COC1CC2CN3C2C13
|
COC1CC2CN3C2C13
| true
|
CCC1CC2CC3C1C23
|
C1CC2C3C1CN23
| 125.171
| 33.186
| 0.0877
| 2
| 0
|
30,390
| 2.89323
| 1.39739
| 0.94781
| 4.6225
| 78.54
| -0.201
| -0.0081
| 0.1929
| 1,187.7527
| 0.125778
| -434.115691
| -434.107383
| -434.106439
| -434.149317
| 30.54
|
CN=C1C=CNC(O)=N1
|
CN=c1cc[nH]c(O)n1
| false
|
CCC1CCCC(C)C1
|
N=c1cc[nH]cn1
| 125.131
| 31.7395
| -0.3542
| 3
| 2
|
103,970
| 3.33311
| 1.17991
| 1.06683
| 2.332
| 82.41
| -0.2245
| 0.0629
| 0.2874
| 1,249.9369
| 0.192685
| -404.300643
| -404.291092
| -404.290148
| -404.334344
| 36.884
|
CCC1(O)CC2C1N2C
|
CCC1(O)CC2C1N2C
| true
|
CCC1(C)CC2C(C)C21
|
C1CC2NC12
| 127.187
| 35.1968
| 0.2138
| 2
| 1
|
63,817
| 3.20693
| 1.54115
| 1.36354
| 0.7132
| 77.64
| -0.2277
| 0.0584
| 0.2861
| 1,029.3076
| 0.17038
| -403.072102
| -403.063965
| -403.06302
| -403.1042
| 32.59
|
CC1(C)OC2C3CN3C12
|
CC1(C)OC2C3CN3C21
| false
|
CC1(C)CC2C3CC3C21
|
C1OC2C1N1CC21
| 125.171
| 33.234
| 0.2302
| 2
| 0
|
35,881
| 2.2453
| 1.59487
| 1.11572
| 3.8883
| 73.75
| -0.2747
| 0.0167
| 0.2914
| 1,096.2755
| 0.124162
| -400.726307
| -400.71776
| -400.716816
| -400.760204
| 30.778
|
C#CC1CCOC1C#N
|
C#CC1CCOC1C#N
| true
|
CCC1CCCC1CC
|
C1CCOC1
| 121.139
| 32.293
| 0.54828
| 2
| 0
|
23,825
| 3.99238
| 2.00968
| 1.33677
| 3.0208
| 53.38
| -0.272
| -0.1043
| 0.1677
| 792.3119
| 0.059882
| -454.713443
| -454.707377
| -454.706433
| -454.744297
| 21.883
|
FC1=NC(=N)ON=C1
|
N=c1nc(F)cno1
| false
|
CC1CCCC(C)C1
|
N=c1nccno1
| 115.067
| 20.1107
| -0.31183
| 4
| 1
|
130,023
| 5.48244
| 1.38857
| 1.10823
| 6.5884
| 60.1
| -0.2574
| -0.0492
| 0.2082
| 963.2598
| 0.067638
| -484.822034
| -484.815706
| -484.814762
| -484.852613
| 24.275
|
NC1=NC2=NON=C2O1
|
Nc1nc2nonc2o1
| false
|
CC1CC2CCCC2C1
|
c1nc2nonc2o1
| 126.075
| 26.2774
| -0.207
| 6
| 1
|
86,415
| 2.12805
| 1.88979
| 1.42815
| 2.4839
| 76.49
| -0.241
| 0.0711
| 0.3121
| 1,029.6185
| 0.184673
| -424.22214
| -424.214176
| -424.213232
| -424.254216
| 32.404
|
CC1CC(O)C2CC1O2
|
CC1CC(O)C2CC1O2
| true
|
CC1CC(C)C2CC1C2
|
C1CC2CC(C1)O2
| 128.171
| 33.0658
| 0.5446
| 2
| 1
|
100,946
| 2.27815
| 0.99171
| 0.73998
| 1.1744
| 85.62
| -0.2439
| 0.0765
| 0.3203
| 1,626.3867
| 0.225823
| -426.61758
| -426.605666
| -426.604722
| -426.655036
| 42.483
|
CCC(OC)C(C)CO
|
CCC(OC)C(C)CO
| true
|
CCC(C)C(CC)CC
| 132.203
| 37.3378
| 1.0398
| 2
| 1
|
|
16,892
| 3.79686
| 1.82175
| 1.38991
| 1.8059
| 73.43
| -0.2332
| 0.0299
| 0.2631
| 930.7568
| 0.154812
| -347.811619
| -347.80437
| -347.803426
| -347.842915
| 28.133
|
CC1=CCC2OC2C1
|
CC1=CCC2OC2C1
| true
|
CC1CCC2CC2C1
|
C1=CCC2OC2C1
| 110.156
| 31.652
| 1.4939
| 1
| 0
|
86,452
| 1.75908
| 1.59835
| 0.8931
| 1.6643
| 79.24
| -0.2377
| -0.0142
| 0.2235
| 1,321.5294
| 0.182567
| -424.269798
| -424.260661
| -424.259717
| -424.303515
| 35.055
|
CC1CC(O)CC(=O)C1
|
CC1CC(=O)CC(O)C1
| false
|
CC1CC(C)CC(C)C1
|
O=C1CCCCC1
| 128.171
| 34.0288
| 0.7364
| 2
| 1
|
52,084
| 2.84327
| 1.10422
| 0.90271
| 5.4088
| 67.59
| -0.2669
| -0.0436
| 0.2233
| 1,272.5616
| 0.122112
| -475.018971
| -475.009917
| -475.008972
| -475.054122
| 31.222
|
O=COCC1(CN1)C=O
|
O=COCC1(C=O)CN1
| false
|
CCCCC1(CC)CC1
|
C1CN1
| 129.115
| 28.8137
| -1.2997
| 4
| 1
|
123,314
| 6.10615
| 0.96049
| 0.82994
| 5.392
| 84.32
| -0.2432
| -0.0496
| 0.1936
| 1,272.0655
| 0.076931
| -394.479119
| -394.471448
| -394.470504
| -394.51136
| 28.474
|
C#CC1=NN=C(N1)C#C
|
C#Cc1nnc(C#C)[nH]1
| false
|
CCC1CCC(CC)C1
|
c1nnc[nH]1
| 117.111
| 32.2527
| -0.2327
| 2
| 1
|
38,660
| 2.86089
| 1.72796
| 1.43332
| 0.2992
| 85.4
| -0.2333
| 0.0286
| 0.2619
| 1,001.5557
| 0.18659
| -349.969957
| -349.96294
| -349.961996
| -350.001135
| 29.596
|
C1C2CC3C=CCC3C12
|
C1=CC2CC3CC3C2C1
| false
|
C1CC2CC3CC3C2C1
|
C1=CC2CC3CC3C2C1
| 120.195
| 36.951
| 2.2185
| 0
| 0
|
1,377
| 8.29503
| 1.59739
| 1.33945
| 5.7352
| 53.04
| -0.2656
| -0.067
| 0.1986
| 805.7211
| 0.064901
| -359.31705
| -359.310041
| -359.309097
| -359.34852
| 23.417
|
O=CNC(=O)C#C
|
C#CC(=O)NC=O
| false
|
CCCC(C)CC
| 97.073
| 23.0397
| -1.1078
| 2
| 1
|
|
61,730
| 2.71432
| 0.75536
| 0.6086
| 4.749
| 78.09
| -0.2969
| -0.0647
| 0.2322
| 1,700.2582
| 0.098385
| -436.689229
| -436.679822
| -436.678877
| -436.725175
| 31.467
|
CC(OC=O)C#CC#N
|
CC(C#CC#N)OC=O
| false
|
CCCCC(C)CCC
| 123.111
| 30
| 0.07488
| 3
| 0
|
|
23,516
| 4.74255
| 1.33229
| 1.26624
| 1.8984
| 72.03
| -0.2387
| -0.0021
| 0.2366
| 982.0991
| 0.113637
| -416.659308
| -416.652848
| -416.651904
| -416.690159
| 26.115
|
ON=C1C2C3C4C2C1N34
|
ON=C1C2C3C1N1C2C31
| false
|
CCC1C2C3C1C1C2C31
|
N=C1C2C3C1N1C2C31
| 122.127
| 29.4045
| -0.4888
| 3
| 1
|
62,450
| 3.37903
| 1.1616
| 1.1375
| 4.64
| 83.28
| -0.2726
| 0.0412
| 0.3138
| 1,180.3848
| 0.172683
| -366.036527
| -366.027907
| -366.026963
| -366.069694
| 32.65
|
CC1(C#N)C2CCCC12
|
CC1(C#N)C2CCCC21
| false
|
CCC1(C)C2CCCC21
|
C1CC2CC2C1
| 121.183
| 34.551
| 1.94618
| 1
| 0
|
60,099
| 3.63354
| 1.0118
| 0.93514
| 2.508
| 79.35
| -0.2293
| 0.0685
| 0.2978
| 1,350.6586
| 0.180908
| -424.1619
| -424.152766
| -424.151822
| -424.196116
| 34.985
|
CC(O)CC12CC(C1)O2
|
CC(O)CC12CC(C1)O2
| true
|
CC(C)CC12CC(C1)C2
|
C1C2CC1O2
| 128.171
| 33.1358
| 0.6887
| 2
| 1
|
27,487
| 2.05496
| 1.97534
| 1.01349
| 2.8046
| 68.25
| -0.2671
| -0.0482
| 0.2189
| 1,094.7969
| 0.102146
| -470.090784
| -470.083034
| -470.08209
| -470.123522
| 28.171
|
CC1=NC(=N)NC(=O)O1
|
Cc1nc(=N)[nH]c(=O)o1
| false
|
CC1CC(C)CC(C)C1
|
N=c1ncoc(=O)[nH]1
| 127.103
| 27.7154
| -0.84921
| 4
| 2
|
123,231
| 12.16651
| 0.40379
| 0.39567
| 2.9139
| 78.53
| -0.258
| -0.0286
| 0.2294
| 2,686.576
| 0.177844
| -461.348814
| -461.337398
| -461.336454
| -461.387891
| 37.178
|
CCOCCOCC=O
|
CCOCCOCC=O
| true
|
CCCCCCCCC
| 132.159
| 33.376
| 0.2384
| 3
| 0
|
|
76,350
| 2.60416
| 1.34991
| 1.12218
| 4.4758
| 71.33
| -0.241
| -0.0143
| 0.2267
| 1,137.9742
| 0.157037
| -460.152774
| -460.143266
| -460.142322
| -460.187169
| 34.939
|
CC1C(O)C(O)C1C=O
|
CC1C(O)C(O)C1C=O
| true
|
CCC1C(C)C(C)C1C
|
C1CCC1
| 130.143
| 30.7316
| -0.827
| 3
| 2
|
22,070
| 2.47884
| 1.15379
| 0.97277
| 0.9728
| 86.57
| -0.2383
| 0.0129
| 0.2512
| 1,343.4025
| 0.191094
| -404.311936
| -404.301591
| -404.300647
| -404.346831
| 39.008
|
CC1C(CC1(C)C)=NO
|
CC1C(=NO)CC1(C)C
| false
|
CCC1CC(C)(C)C1C
|
N=C1CCC1
| 127.187
| 36.7835
| 1.8826
| 2
| 1
|
76,257
| 2.51785
| 1.41143
| 0.98548
| 4.0477
| 73.35
| -0.2497
| -0.0297
| 0.22
| 1,187.1071
| 0.134613
| -455.1598
| -455.150361
| -455.149417
| -455.194499
| 33.031
|
CC1C(O)C(=O)N1C=N
|
CC1C(O)C(=O)N1C=N
| true
|
CCC1C(C)C(C)C1C
|
O=C1CCN1
| 128.131
| 31.0985
| -0.81493
| 3
| 2
|
71,858
| 3.02715
| 1.59217
| 1.28056
| 2.7696
| 76.05
| -0.2424
| -0.0205
| 0.2219
| 1,023.9294
| 0.148635
| -401.947327
| -401.939893
| -401.938949
| -401.978998
| 29.55
|
CC12CC3CC(=O)C1N23
|
CC12CC3CC(=O)C1N32
| false
|
CC1CC2CC3(C)C1C23
|
O=C1CC2CC3C1N23
| 123.155
| 32.061
| 0.1744
| 2
| 0
|
94,172
| 2.33537
| 1.4113
| 1.20462
| 2.4818
| 74.64
| -0.2306
| 0.0344
| 0.2651
| 1,152.638
| 0.169441
| -440.31498
| -440.305074
| -440.304129
| -440.350157
| 36.37
|
CC1COC1(C)C(N)=O
|
CC1COC1(C)C(N)=O
| true
|
CC(C)C1(C)CCC1C
|
C1COC1
| 129.159
| 32.7154
| -0.1033
| 2
| 1
|
5,306
| 4.37113
| 1.57949
| 1.27029
| 1.2727
| 69.67
| -0.2359
| 0.0089
| 0.2447
| 981.9546
| 0.142711
| -363.907633
| -363.899821
| -363.898877
| -363.940497
| 28.479
|
CC(C)C1=NC=CO1
|
CC(C)c1ncco1
| false
|
CC(C)C1CCCC1
|
c1cocn1
| 111.144
| 30.592
| 1.798
| 2
| 0
|
20,833
| 4.89532
| 1.59355
| 1.31432
| 2.247
| 69.02
| -0.2336
| -0.0703
| 0.1633
| 934.5426
| 0.120226
| -358.861156
| -358.854052
| -358.853108
| -358.893431
| 25.458
|
CCC1=NC=CN=N1
|
CCc1nccnn1
| false
|
CCC1CCCCC1
|
c1cnncn1
| 109.132
| 29.205
| 0.434
| 3
| 0
|
109,922
| 2.34914
| 1.28586
| 1.02342
| 3.7849
| 74.43
| -0.2475
| 0.0595
| 0.307
| 1,247.1678
| 0.180515
| -461.344969
| -461.334997
| -461.334053
| -461.379135
| 38.175
|
CC1(O)CC(O)C1CO
|
CC1(O)CC(O)C1CO
| true
|
CCC1C(C)CC1(C)C
|
C1CCC1
| 132.159
| 31.8234
| -0.8895
| 3
| 3
|
25,390
| 2.95308
| 1.39383
| 0.9469
| 4.6684
| 77.49
| -0.2355
| -0.0946
| 0.1409
| 1,139.4733
| 0.102861
| -436.772972
| -436.765819
| -436.764875
| -436.804851
| 26.902
|
O=CC1=CC=CC(=O)N1
|
O=Cc1cccc(=O)[nH]1
| false
|
CCC1CCCC(C)C1
|
O=c1cccc[nH]1
| 123.111
| 32.4502
| 0.1874
| 2
| 1
|
48
| 12.06545
| 11.77731
| 6.71997
| 1.7978
| 34.56
| -0.2424
| 0.0859
| 0.3283
| 236.9759
| 0.086675
| -193.034094
| -193.029968
| -193.029024
| -193.060777
| 12.915
|
C1COC1
|
C1COC1
| true
|
C1CCC1
|
C1COC1
| 58.08
| 15.436
| 0.4067
| 1
| 0
|
107,103
| 4.1624
| 0.9166
| 0.84921
| 3.4722
| 77.54
| -0.2439
| -0.0219
| 0.222
| 1,392.3361
| 0.157271
| -422.990998
| -422.981963
| -422.981018
| -423.025427
| 32.914
|
COC12CC1C(C2)C=O
|
COC12CC(C=O)C1C2
| false
|
CCC1CC2(CC)CC12
|
C1CC2CC12
| 126.155
| 32.018
| 0.6103
| 2
| 0
|
121,839
| 3.95775
| 0.63738
| 0.62745
| 2.2489
| 85.97
| -0.2537
| 0.0621
| 0.3158
| 1,943.7389
| 0.225978
| -426.636237
| -426.624456
| -426.623512
| -426.673355
| 42.984
|
CCCCC(C)(O)CO
|
CCCCC(C)(O)CO
| true
|
CCCCC(C)(C)CC
| 132.203
| 37.2346
| 0.9199
| 2
| 2
|
|
127,950
| 3.96834
| 1.21104
| 0.93335
| 4.8524
| 70.4
| -0.2612
| -0.0852
| 0.176
| 1,175.8947
| 0.101553
| -466.180909
| -466.172791
| -466.171847
| -466.214358
| 28.687
|
CN=C1NN=NC(=O)N1
|
CN=c1[nH]nnc(=O)[nH]1
| false
|
CCC1CCCC(C)C1
|
N=c1[nH]nnc(=O)[nH]1
| 127.107
| 28.4904
| -1.9765
| 4
| 2
|
107,848
| 3.36498
| 1.42277
| 1.35071
| 1.0315
| 81.81
| -0.2381
| 0.0918
| 0.3299
| 1,063.8287
| 0.184417
| -387.049987
| -387.042432
| -387.041488
| -387.081903
| 30.863
|
COC12CC3C(CC13)C2
|
COC12CC3CC1C3C2
| false
|
CCC12CC3CC1C3C2
|
C1C2CC3C1CC23
| 124.183
| 34.061
| 1.4313
| 1
| 0
|
68,118
| 3.08447
| 1.28038
| 1.08685
| 3.8719
| 72.79
| -0.2535
| -0.0466
| 0.2069
| 1,131.0299
| 0.121936
| -437.838316
| -437.829736
| -437.828792
| -437.871795
| 31.006
|
CC12CC(N1)(C=O)C2=O
|
CC12CC(C=O)(N1)C2=O
| false
|
CCC12CC(C)(C1)C2C
|
O=C1C2CC1N2
| 125.127
| 29.9597
| -0.7412
| 3
| 1
|
82,117
| 3.04309
| 1.14989
| 0.9581
| 5.464
| 79.02
| -0.2454
| 0.0345
| 0.2799
| 1,259.509
| 0.159824
| -382.038484
| -382.02986
| -382.028916
| -382.072144
| 32.31
|
CC1C2CN2C1CC#N
|
CC1C(CC#N)N2CC12
| false
|
CCCC1C(C)C2CC12
|
C1CN2CC12
| 122.171
| 33.676
| 0.60258
| 2
| 0
|
18,152
| 3.66839
| 1.62024
| 1.3871
| 4.3555
| 65.01
| -0.2312
| -0.0163
| 0.2149
| 914.7092
| 0.13001
| -383.708161
| -383.700665
| -383.69972
| -383.740272
| 27.828
|
OC1C2CC(C=O)C12
|
O=CC1CC2C(O)C12
| false
|
CCC1CC2C(C)C12
|
C1CC2CC12
| 112.128
| 27.1578
| -0.1879
| 2
| 1
|
107,411
| 3.06318
| 1.17944
| 1.05666
| 1.3375
| 81.68
| -0.2192
| 0.0706
| 0.2898
| 1,260.6473
| 0.194856
| -404.337922
| -404.328936
| -404.327992
| -404.371317
| 35.116
|
CCC12CN1CC(O)C2
|
CCC12CC(O)CN1C2
| false
|
CCC12CC(C)CC1C2
|
C1CC2CN2C1
| 127.187
| 35.2188
| 0.2154
| 2
| 1
|
8,004
| 3.06025
| 1.51827
| 1.16586
| 0.2039
| 84.66
| -0.2943
| 0.0774
| 0.3716
| 1,161.1607
| 0.224231
| -314.301013
| -314.291881
| -314.290936
| -314.334697
| 35.327
|
CC1CC(C)C(C)C1
|
CC1CC(C)C(C)C1
| true
|
CC1CC(C)C(C)C1
|
C1CCCC1
| 112.216
| 36.726
| 2.6885
| 0
| 0
|
96,116
| 2.09846
| 1.71116
| 1.17149
| 1.2052
| 84.6
| -0.2471
| 0.0747
| 0.3217
| 1,167.014
| 0.206947
| -388.300203
| -388.291288
| -388.290344
| -388.33306
| 35.96
|
CC1CCCC2CC12O
|
CC1CCCC2CC12O
| true
|
CC1CCCC2CC12C
|
C1CCC2CC2C1
| 126.199
| 36.0718
| 1.5574
| 1
| 1
|
114,375
| 6.43946
| 0.80628
| 0.7622
| 3.6207
| 75.95
| -0.2445
| 0.0016
| 0.246
| 1,483.9772
| 0.146056
| -439.040985
| -439.032209
| -439.031265
| -439.074878
| 31.591
|
COC1CC2C1N2C=O
|
COC1CC2C1N2C=O
| true
|
CCC1CC2C(CC)C12
|
C1CC2NC12
| 127.143
| 30.893
| -0.3857
| 2
| 0
|
86,500
| 7.92138
| 0.5847
| 0.57148
| 1.5491
| 101.17
| -0.2363
| -0.0105
| 0.2258
| 1,943.7283
| 0.157711
| -348.698035
| -348.688589
| -348.687644
| -348.732605
| 35.191
|
CC1CC(C1)C#CC#C
|
C#CC#CC1CC(C)C1
| false
|
CCCCC1CC(C)C1
|
C1CCC1
| 118.179
| 38.497
| 1.6691
| 0
| 0
|
86,035
| 3.60048
| 0.94341
| 0.88874
| 3.639
| 80.35
| -0.2268
| 0.0274
| 0.2542
| 1,382.1773
| 0.17075
| -399.313427
| -399.303912
| -399.302968
| -399.347916
| 35.267
|
CN1CC(N)(CC#N)C1
|
CN1CC(N)(CC#N)C1
| true
|
CCCC1(C)CC(C)C1
|
C1CNC1
| 125.175
| 34.6454
| -0.45702
| 3
| 1
|
126,325
| 2.92712
| 1.42496
| 1.03055
| 1.448
| 74.61
| -0.2577
| -0.0764
| 0.1813
| 1,134.5168
| 0.125639
| -434.083825
| -434.075869
| -434.074924
| -434.11671
| 29.251
|
CCC1=CN=NNC1=O
|
CCc1cnn[nH]c1=O
| false
|
CCC1CCCCC1C
|
O=c1ccnn[nH]1
| 125.131
| 32.0307
| -0.2727
| 3
| 1
|
103,123
| 2.41529
| 1.19239
| 1.00679
| 2.5182
| 77.1
| -0.2502
| 0.0026
| 0.2528
| 1,275.3429
| 0.16823
| -440.283198
| -440.27289
| -440.271945
| -440.318419
| 36.888
|
CC1N(C=O)C1(C)CO
|
CC1N(C=O)C1(C)CO
| true
|
CCC1C(C)C1(C)CC
|
C1CN1
| 129.159
| 32.8558
| -0.4021
| 2
| 1
|
107,641
| 2.60603
| 1.51331
| 1.14377
| 2.4986
| 73.88
| -0.2432
| 0.0689
| 0.3121
| 1,116.9351
| 0.172928
| -440.270286
| -440.261867
| -440.260923
| -440.30315
| 33.04
|
OCC12NC1CCC2O
|
OCC12NC1CCC2O
| true
|
CCC12CC1CCC2C
|
C1CC2NC2C1
| 129.159
| 31.9813
| -1.156
| 3
| 3
|
99,182
| 5.50333
| 0.7142
| 0.69968
| 2.303
| 70.48
| -0.2536
| 0.0532
| 0.3068
| 1,636.042
| 0.146954
| -476.235417
| -476.225862
| -476.224918
| -476.271561
| 32.45
|
COC(=O)NC1COC1
|
COC(=O)NC1COC1
| true
|
CCC(C)CC1CCC1
|
C1COC1
| 131.131
| 30.1477
| -0.2588
| 3
| 1
|
51,089
| 3.79276
| 1.07573
| 1.03253
| 3.3575
| 75.67
| -0.2388
| -0.0194
| 0.2194
| 1,217.0182
| 0.159334
| -423.016059
| -423.008051
| -423.007107
| -423.049535
| 30.543
|
O=CCC12CC(C1)CO2
|
O=CCC12CC(CO1)C2
| false
|
CCCC12CCC(C1)C2
|
C1OC2CC1C2
| 126.155
| 32.088
| 0.7544
| 2
| 0
|
100,079
| 3.22886
| 0.98363
| 0.90766
| 3.5847
| 71.82
| -0.26
| 0.058
| 0.318
| 1,356.981
| 0.167791
| -477.470201
| -477.459372
| -477.458428
| -477.505719
| 39.335
|
CC(C)(CO)OC(N)=O
|
CC(C)(CO)OC(N)=O
| true
|
CCC(C)(C)CC(C)C
| 133.147
| 31.8332
| -0.1474
| 3
| 2
|
|
55,422
| 2.56337
| 1.45159
| 0.99672
| 2.1818
| 72.6
| -0.2467
| -0.0324
| 0.2144
| 1,175.8994
| 0.148692
| -439.163948
| -439.155585
| -439.154641
| -439.19744
| 31.756
|
NC(=O)C1CCCC1=O
|
NC(=O)C1CCCC1=O
| true
|
CC(C)C1CCCC1C
|
O=C1CCCC1
| 127.143
| 31.5424
| -0.1591
| 2
| 1
|
12,752
| 3.27238
| 1.86289
| 1.4987
| 5.1668
| 65.57
| -0.2704
| 0.0236
| 0.294
| 872.0087
| 0.118201
| -362.645282
| -362.637884
| -362.636939
| -362.676934
| 27.298
|
CC12OC1CC2C#N
|
CC12OC1CC2C#N
| true
|
CCC1CC2CC12C
|
C1CC2OC12
| 109.128
| 26.998
| 0.68738
| 2
| 0
|
130,331
| 3.06561
| 1.46698
| 1.04993
| 4.424
| 68.49
| -0.235
| -0.0213
| 0.2137
| 1,089.7391
| 0.113733
| -450.052272
| -450.044606
| -450.043662
| -450.084925
| 28.612
|
NC1=NON=C1N1CC1
|
Nc1nonc1N1CC1
| false
|
CC1CCCC1C1CC1
|
c1nonc1N1CC1
| 126.119
| 30.9234
| -0.5282
| 5
| 1
|
128,150
| 2.78036
| 1.2744
| 0.88048
| 3.8696
| 79.13
| -0.2103
| -0.052
| 0.1583
| 1,260.8459
| 0.125637
| -434.091721
| -434.08318
| -434.082235
| -434.125225
| 30.593
|
CNC1=C(NN=C1)C=O
|
CNc1cn[nH]c1C=O
| false
|
CCC1CCCC1CC
|
c1cn[nH]c1
| 125.131
| 33.5219
| 0.2639
| 3
| 2
|
56,178
| 3.60525
| 0.83406
| 0.78736
| 2.4938
| 76.22
| -0.2626
| 0.0587
| 0.3213
| 1,531.2332
| 0.169761
| -440.324169
| -440.314208
| -440.313264
| -440.360238
| 36.333
|
CC1(COC(N)=O)CC1
|
CC1(COC(N)=O)CC1
| true
|
CC(C)CCC1(C)CC1
|
C1CC1
| 129.159
| 32.8764
| 0.8818
| 2
| 1
|
70,790
| 2.84758
| 1.68161
| 1.42362
| 2.5967
| 74.32
| -0.2364
| 0.0719
| 0.3083
| 987.6073
| 0.159327
| -422.986127
| -422.97845
| -422.977506
| -423.017612
| 31.431
|
CC12CC3(O)C(C1)OC23
|
CC12CC3OC1C3(O)C2
| false
|
CC12CC3CC1C3(C)C2
|
C1C2CC3C1OC23
| 126.155
| 30.9518
| 0.2986
| 2
| 1
|
53,690
| 5.09317
| 0.46739
| 0.44247
| 1.2848
| 92.25
| -0.2389
| 0.0634
| 0.3024
| 2,523.6928
| 0.202331
| -388.277492
| -388.265582
| -388.264638
| -388.317214
| 41.027
|
CC#CCCCC(C)O
|
CC#CCCCC(C)O
| true
|
CCCCCCC(C)C
| 126.199
| 38.9818
| 1.5608
| 1
| 1
|
|
56,715
| 2.86373
| 1.30706
| 1.04691
| 1.2981
| 66.49
| -0.2908
| -0.0121
| 0.2787
| 1,107.9283
| 0.100191
| -432.847728
| -432.838965
| -432.838021
| -432.881583
| 30.996
|
NC(C#N)C1(CO1)C#N
|
N#CC(N)C1(C#N)CO1
| false
|
CCC(C)C1(CC)CC1
|
C1CO1
| 123.115
| 27.8844
| -0.87014
| 4
| 1
|
20,831
| 5.01928
| 1.37672
| 1.14267
| 3.4534
| 62.78
| -0.2298
| 0.016
| 0.2458
| 1,026.6453
| 0.12074
| -396.021057
| -396.013514
| -396.012569
| -396.05362
| 27.305
|
CCC1=NC(O)=NN1
|
CCc1nc(O)n[nH]1
| false
|
CCC1CCC(C)C1
|
c1nc[nH]n1
| 113.12
| 27.4255
| 0.0727
| 3
| 2
|
92,096
| 2.67174
| 1.53863
| 1.09608
| 0.9572
| 84.33
| -0.2347
| 0.02
| 0.2547
| 1,166.5215
| 0.183633
| -387.080403
| -387.072179
| -387.071234
| -387.11288
| 32.932
|
CC1OC2CC2CC=C1
|
CC1C=CCC2CC2O1
| false
|
CC1CCCC2CC2C1
|
C1=CCC2CC2OC1
| 124.183
| 36.199
| 1.7399
| 1
| 0
|
121,629
| 4.06905
| 0.69166
| 0.6188
| 3.2022
| 76.69
| -0.2645
| 0.0059
| 0.2704
| 1,858.6339
| 0.179556
| -461.408084
| -461.397118
| -461.396174
| -461.445711
| 38.044
|
CCCOC(=O)C(C)O
|
CCCOC(=O)C(C)O
| true
|
CCCCC(C)C(C)C
| 132.159
| 32.9308
| 0.3204
| 3
| 1
|
|
100,940
| 2.46111
| 0.88039
| 0.75898
| 2.2993
| 78.17
| -0.2545
| 0.0638
| 0.3183
| 1,597.9289
| 0.203513
| -462.549714
| -462.538382
| -462.537438
| -462.58648
| 40.854
|
CCC(CO)C(O)CO
|
CCC(CO)C(O)CO
| true
|
CCC(C)C(CC)CC
| 134.175
| 33.9594
| -0.6419
| 3
| 3
|
|
52,428
| 2.44294
| 0.86898
| 0.67301
| 3.6532
| 76.9
| -0.2559
| 0.0213
| 0.2772
| 1,632.1023
| 0.144432
| -439.025882
| -439.01569
| -439.014745
| -439.062881
| 34.839
|
N=COCCOCC#C
|
C#CCOCCOC=N
| false
|
CCCCCCCCC
| 127.143
| 34.3877
| 0.25987
| 3
| 1
|
|
38,013
| 3.45753
| 2.1344
| 1.7999
| 0.6395
| 81.22
| -0.2084
| -0.0334
| 0.175
| 819.2134
| 0.150652
| -364.677402
| -364.671616
| -364.670672
| -364.706975
| 25.966
|
C1C2C=C3CC4C3C1N24
|
C1=C2CC3C2C2CC1N32
| false
|
C1C2CC3C2C2CC1C32
|
C1=C2CC3C2C2CC1N32
| 119.167
| 34.01
| 0.7714
| 1
| 0
|
81,097
| 2.14061
| 1.52315
| 1.4499
| 1.1645
| 73.86
| -0.2157
| -0.0429
| 0.1728
| 1,045.1565
| 0.145442
| -439.001798
| -438.992891
| -438.991947
| -439.035662
| 32.88
|
CN1C2CC1(C=O)C2O
|
CN1C2CC1(C=O)C2O
| true
|
CCC12CC(C1C)C2C
|
C1C2CC1N2
| 127.143
| 30.9698
| -0.9973
| 3
| 1
|
4,376
| 3.77747
| 1.82793
| 1.23184
| 2.2764
| 67.38
| -0.2102
| 0.0075
| 0.2176
| 909.1037
| 0.108801
| -382.61021
| -382.603564
| -382.60262
| -382.640636
| 26.49
|
OC1=CC=CC(O)=C1
|
Oc1cccc(O)c1
| false
|
CC1CCCC(C)C1
|
c1ccccc1
| 110.112
| 29.7716
| 1.0978
| 2
| 2
|
3,647
| 9.98363
| 1.98632
| 1.65671
| 3.4069
| 52.87
| -0.2819
| -0.0669
| 0.215
| 664.3624
| 0.0549
| -338.156727
| -338.151318
| -338.150374
| -338.185926
| 19.386
|
C#CC1=NON=C1
|
C#Cc1cnon1
| false
|
CCC1CCCC1
|
c1cnon1
| 94.073
| 22.233
| 0.0509
| 3
| 0
|
26,611
| 2.39398
| 1.89543
| 1.05895
| 3.2815
| 76.24
| -0.1816
| -0.0206
| 0.161
| 1,054.4534
| 0.114235
| -453.985828
| -453.978106
| -453.977162
| -454.017635
| 30.478
|
NC1=C(O)C(=N)OC=C1
|
N=c1occc(N)c1O
| false
|
CC1CCCC(C)C1C
|
N=c1cccco1
| 126.115
| 30.6399
| 0.04687
| 4
| 3
|
71,295
| 2.5813
| 1.96639
| 1.46294
| 0.922
| 77.78
| -0.2172
| 0.0922
| 0.3094
| 971.903
| 0.172712
| -403.106236
| -403.098826
| -403.097882
| -403.137501
| 30.685
|
CC12CC3C1N3CCO2
|
CC12CC3C1N3CCO2
| true
|
CC12CCCC3C(C1)C32
|
C1CN2C3CC(O1)C32
| 125.171
| 33.256
| 0.2318
| 2
| 0
|
97,760
| 6.00423
| 0.58257
| 0.57815
| 2.5223
| 76.22
| -0.252
| 0.0137
| 0.2657
| 1,873.5812
| 0.123092
| -437.86557
| -437.856187
| -437.855243
| -437.901925
| 32.439
|
OCC#CC1CC(=O)N1
|
O=C1CC(C#CCO)N1
| false
|
CCCCC1CC(C)C1
|
O=C1CCN1
| 125.127
| 31.4095
| -1.1294
| 2
| 2
|
63,166
| 2.22121
| 1.63653
| 1.28467
| 1.5604
| 85.52
| -0.241
| 0.0833
| 0.3243
| 1,138.2814
| 0.205553
| -388.293542
| -388.284112
| -388.283168
| -388.326771
| 36.683
|
CC1(C)C2COCC12C
|
CC1(C)C2COCC21C
| false
|
CC1(C)C2CCCC21C
|
C1OCC2CC12
| 126.199
| 36.197
| 1.6789
| 1
| 0
|
105,578
| 2.06853
| 1.5705
| 1.34338
| 3.1001
| 62.44
| -0.2826
| -0.0417
| 0.2409
| 1,023.8734
| 0.099316
| -473.83075
| -473.822127
| -473.821183
| -473.864459
| 29.712
|
COC1(COC1=O)C#N
|
COC1(C#N)COC1=O
| false
|
CCC1(CC)CCC1C
|
O=C1CCO1
| 127.099
| 26.312
| -0.54802
| 4
| 0
|
21,711
| 8.39175
| 1.20328
| 1.06563
| 3.325
| 61.76
| -0.237
| -0.0226
| 0.2144
| 1,020.5852
| 0.085339
| -410.846057
| -410.839151
| -410.838206
| -410.877504
| 24.235
|
NC=NC1=NOC=N1
|
NC=Nc1ncon1
| false
|
CCCC1CCCC1
|
c1ncon1
| 112.092
| 26.6374
| -0.3119
| 4
| 1
|
107,035
| 3.83298
| 1.07063
| 0.95735
| 0.2436
| 91.27
| -0.2228
| 0.0226
| 0.2454
| 1,360.5546
| 0.205978
| -351.164314
| -351.155108
| -351.154164
| -351.197909
| 35.985
|
CCC12CC1C(C)C=C2
|
CCC12C=CC(C)C1C2
| false
|
CCC12CCC(C)C1C2
|
C1=CC2CC2C1
| 122.211
| 39.135
| 2.6086
| 0
| 0
|
105,818
| 2.39381
| 1.53644
| 1.22391
| 2.5295
| 78.93
| -0.2182
| 0.0656
| 0.2838
| 1,124.8437
| 0.169545
| -403.035007
| -403.026128
| -403.025184
| -403.068494
| 33.666
|
COC12C(C)C1N1CC21
|
COC12C(C)C1N1CC12
| false
|
CCC12C(C)C1C1CC12
|
C1C2C1N1CC21
| 125.171
| 33.186
| 0.0877
| 2
| 0
|
117,651
| 2.50054
| 0.90137
| 0.796
| 1.2962
| 92.01
| -0.2608
| 0.0734
| 0.3342
| 1,628.2767
| 0.249234
| -390.694547
| -390.682498
| -390.681553
| -390.731465
| 44.961
|
CC(C)C(C)(C)CCO
|
CC(C)C(C)(C)CCO
| true
|
CCCC(C)(C)C(C)C
| 130.231
| 40.3218
| 2.051
| 1
| 1
|
|
66,094
| 2.50864
| 1.48337
| 1.31074
| 3.9456
| 81.74
| -0.285
| 0.0423
| 0.3273
| 1,086.1245
| 0.172542
| -366.0379
| -366.029594
| -366.02865
| -366.070365
| 32.742
|
CC1(CCC2CC12)C#N
|
CC1(C#N)CCC2CC21
| false
|
CCC1(C)CCC2CC21
|
C1CC2CC2C1
| 121.183
| 34.551
| 1.94618
| 1
| 0
|
99,887
| 2.33193
| 1.29594
| 1.04774
| 1.8931
| 71.68
| -0.285
| 0.0204
| 0.3054
| 1,196.7502
| 0.145892
| -439.069142
| -439.059584
| -439.05864
| -439.103582
| 34.622
|
CC(CO)(C#N)C1CO1
|
CC(C#N)(CO)C1CO1
| false
|
CCC(C)(CC)C1CC1
|
C1CO1
| 127.143
| 30.5458
| -0.09262
| 3
| 1
|
71,351
| 3.2872
| 1.55382
| 1.23263
| 1.7
| 77.47
| -0.2381
| 0.0714
| 0.3096
| 1,035.6579
| 0.147306
| -401.826346
| -401.818874
| -401.81793
| -401.857907
| 30.299
|
OC12CN3C1C1(CC1)C23
|
OC12CN3C1C1(CC1)C32
| false
|
CC12CC3C1C1(CC1)C32
|
C1C2C3N1C2C31CC1
| 123.155
| 30.8988
| -0.4223
| 2
| 1
|
2,393
| 5.19369
| 2.03559
| 1.81698
| 1.6209
| 64.52
| -0.2205
| 0.0816
| 0.3021
| 771.1722
| 0.147904
| -309.686061
| -309.678913
| -309.677969
| -309.717168
| 26.513
|
CC1CC11CCO1
|
CC1CC12CCO2
| false
|
CC1CC12CCC2
|
C1CC2(CC2)O1
| 98.145
| 27.081
| 1.1853
| 1
| 0
|
123,185
| 11.93386
| 0.38488
| 0.37808
| 2.9065
| 92.94
| -0.2445
| 0.0283
| 0.2728
| 2,946.7938
| 0.214674
| -405.554583
| -405.542814
| -405.54187
| -405.593801
| 39.861
|
CCCCCOC=NC
|
CCCCCOC=NC
| true
|
CCCCCCCCC
| 129.203
| 39.893
| 1.8513
| 2
| 0
|
|
11,134
| 6.05664
| 0.87781
| 0.82837
| 1.2217
| 79.08
| -0.2606
| 0.0774
| 0.338
| 1,453.3247
| 0.199779
| -350.197067
| -350.187699
| -350.186755
| -350.231443
| 34.332
|
CCC1CC(CO)C1
|
CCC1CC(CO)C1
| true
|
CCC1CC(CC)C1
|
C1CCC1
| 114.188
| 33.5908
| 1.4149
| 1
| 1
|
128,926
| 3.75083
| 1.20691
| 0.96167
| 4.264
| 69.09
| -0.2143
| 0.0083
| 0.2225
| 1,146.5972
| 0.10288
| -429.062754
| -429.054802
| -429.053857
| -429.09596
| 28.416
|
N#CCN=C1NC=NN1
|
N#CCN=c1[nH]cn[nH]1
| false
|
CCCCC1CCCC1
|
N=c1[nH]cn[nH]1
| 123.119
| 28.9814
| -0.83792
| 3
| 2
|
61,101
| 2.39837
| 1.25167
| 1.03839
| 3.1603
| 70.2
| -0.3495
| -0.0343
| 0.3151
| 1,157.3369
| 0.099416
| -395.759801
| -395.750565
| -395.74962
| -395.794074
| 31.971
|
CC(CC#N)(C#N)C#N
|
CC(C#N)(C#N)CC#N
| false
|
CCCC(C)(CC)CC
| 119.127
| 29.563
| 0.95354
| 3
| 0
|
|
24,199
| 4.14923
| 1.62436
| 1.40086
| 1.1033
| 74.34
| -0.1989
| 0.016
| 0.215
| 918.9805
| 0.127749
| -400.682138
| -400.676026
| -400.675082
| -400.712873
| 25.145
|
C1C2CN1C1=C2OC=C1
|
c1cc2c(o1)C1CN2C1
| false
|
C1CC2C3CC(C3)C2C1
|
c1cc2c(o1)C1CN2C1
| 121.139
| 33.662
| 1.1968
| 2
| 0
|
119,214
| 2.35024
| 1.21898
| 0.92683
| 4.6154
| 74.42
| -0.251
| 0.0261
| 0.2771
| 1,292.1729
| 0.146218
| -439.067815
| -439.05831
| -439.057366
| -439.102306
| 34.256
|
COCC1(CC1O)C#N
|
COCC1(C#N)CC1O
| false
|
CCCC1(CC)CC1C
|
C1CC1
| 127.143
| 30.5458
| -0.09262
| 3
| 1
|
97,105
| 2.541
| 1.36651
| 1.03569
| 0.9293
| 80.44
| -0.237
| 0.0164
| 0.2534
| 1,222.6402
| 0.158147
| -419.166656
| -419.157364
| -419.15642
| -419.201006
| 33.355
|
CN=C1OCC11CN1C
|
CN=C1OCC12CN2C
| false
|
CCC1CCC12CC2C
|
N=C1OCC12CN2
| 126.159
| 34.672
| -0.2709
| 3
| 0
|
125,998
| 4.57831
| 1.35532
| 1.09937
| 4.4706
| 69.58
| -0.234
| 0.0223
| 0.2564
| 1,071.2232
| 0.127575
| -434.092484
| -434.085315
| -434.084371
| -434.124593
| 26.692
|
CC1CN2N=CN=C2O1
|
CC1Cn2ncnc2O1
| false
|
CC1CC2CCCC2C1
|
c1nc2n(n1)CCO2
| 125.131
| 30.112
| 0.059
| 4
| 0
|
112,953
| 3.19299
| 1.0289
| 0.90171
| 1.3404
| 67.95
| -0.2423
| 0.0223
| 0.2645
| 1,305.5843
| 0.147141
| -476.234436
| -476.22511
| -476.224165
| -476.2697
| 33.705
|
NC(=O)C1CC(CO)O1
|
NC(=O)C1CC(CO)O1
| true
|
CCC1CC(C(C)C)C1
|
C1COC1
| 131.131
| 29.5582
| -1.3785
| 3
| 2
|
86,362
| 2.08423
| 1.29589
| 0.89487
| 3.8742
| 80.74
| -0.2769
| 0.0101
| 0.2871
| 1,358.9597
| 0.180577
| -424.248998
| -424.239082
| -424.238137
| -424.284819
| 35.607
|
CC1CC(C)C1OC=O
|
CC1CC(C)C1OC=O
| true
|
CCCC1C(C)CC1C
|
C1CCC1
| 128.171
| 33.882
| 1.2039
| 2
| 0
|
133,686
| 3.5511
| 0.8641
| 0.8098
| 2.4368
| 52.01
| -0.2884
| -0.0526
| 0.2358
| 1,336.5765
| 0.094971
| -605.339539
| -605.33068
| -605.329735
| -605.374469
| 30.955
|
OC(CC(F)(F)F)C=O
|
O=CC(O)CC(F)(F)F
| false
|
CCC(C)CC(C)(C)C
| 142.076
| 22.7428
| 0.4986
| 2
| 1
|
|
13,132
| 3.97083
| 1.04575
| 0.90514
| 1.325
| 78.31
| -0.2612
| 0.0815
| 0.3427
| 1,339.7824
| 0.199949
| -350.193431
| -350.184105
| -350.183161
| -350.227638
| 34.281
|
CC1CCC1CCO
|
CC1CCC1CCO
| true
|
CCCC1CCC1C
|
C1CCC1
| 114.188
| 33.5908
| 1.4149
| 1
| 1
|
82,501
| 3.37018
| 1.44969
| 1.40235
| 0.9239
| 78.46
| -0.2118
| 0.0786
| 0.2904
| 1,040.958
| 0.171329
| -403.090987
| -403.083286
| -403.082342
| -403.122566
| 31.423
|
CN1C2CC3(C)OC2C13
|
CN1C2CC3(C)OC2C13
| true
|
CC1C2CC3(C)CC2C13
|
C1C2NC3C1OC23
| 125.171
| 33.234
| 0.2302
| 2
| 0
|
5,146
| 6.26334
| 1.32101
| 1.0982
| 3.281
| 67.76
| -0.2222
| 0.0311
| 0.2533
| 1,012.4001
| 0.10817
| -341.589856
| -341.582651
| -341.581707
| -341.621857
| 26.606
|
C#CCC1=CNC=N1
|
C#CCc1c[nH]cn1
| false
|
CCCC1CCCC1
|
c1c[nH]cn1
| 106.128
| 31.1247
| 0.5854
| 1
| 1
|
110,378
| 3.61048
| 1.06339
| 1.01427
| 1.3356
| 82.05
| -0.2326
| 0.0753
| 0.3079
| 1,277.9489
| 0.183538
| -387.026507
| -387.018304
| -387.017359
| -387.059319
| 32.457
|
OCC1C2C1C1CCC21
|
OCC1C2C3CCC3C12
| false
|
CCC1C2C3CCC3C12
|
C1CC2C1C1CC21
| 124.183
| 33.7698
| 0.8807
| 1
| 1
|
74,929
| 2.63073
| 1.92187
| 1.35658
| 1.0785
| 72.64
| -0.2171
| 0.0035
| 0.2205
| 962.3475
| 0.135091
| -421.776638
| -421.769026
| -421.768081
| -421.808222
| 30.502
|
CC1=CC2OC3C2C13O
|
CC1=CC2OC3C2C13O
| true
|
CC1CC2CC3C2C13C
|
C1=CC2C3OC1C23
| 124.139
| 30.8578
| 0.0746
| 2
| 1
|
38,492
| 3.00531
| 1.74397
| 1.57895
| 1.9654
| 80.86
| -0.2124
| 0.0839
| 0.2963
| 949.5528
| 0.17431
| -365.957944
| -365.951085
| -365.950141
| -365.988682
| 29.391
|
C1C2CC34CCC3(N4)C12
|
C1C2CC34CCC3(N4)C12
| true
|
C1C2CC34CCC3(C4)C12
|
C1C2CC34CCC3(N4)C12
| 121.183
| 34.0457
| 0.9008
| 1
| 1
|
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