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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
116,677
| 2.51971
| 0.93539
| 0.85518
| 1.283
| 75.49
| -0.2392
| 0.0144
| 0.2536
| 1,475.9101
| 0.169306
| -477.402107
| -477.391649
| -477.390705
| -477.438416
| 36.598
|
COC=NC(CO)CO
|
COC=NC(CO)CO
| true
|
CCCCC(CC)CC
| 133.147
| 33.4606
| -0.9857
| 4
| 2
|
|
64,201
| 2.492
| 1.36202
| 1.29871
| 1.3135
| 85.26
| -0.2487
| 0.0733
| 0.3219
| 1,164.4337
| 0.204911
| -388.276426
| -388.267082
| -388.266137
| -388.309876
| 36.893
|
CC1(O)CCC11CCC1
|
CC1(O)CCC12CCC2
| false
|
CC1(C)CCC12CCC2
|
C1CC2(C1)CCC2
| 126.199
| 36.1418
| 1.7015
| 1
| 1
|
28,634
| 5.71256
| 1.00291
| 0.85766
| 2.58
| 91.36
| -0.2365
| -0.04
| 0.1965
| 1,312.5232
| 0.124617
| -363.647086
| -363.638898
| -363.637954
| -363.68032
| 30.426
|
CC1=CN=C(C=C1)C#C
|
C#Cc1ccc(C)cn1
| false
|
CCC1CCC(C)CC1
|
c1ccncc1
| 117.151
| 36.909
| 1.37132
| 1
| 0
|
121,480
| 5.21247
| 0.59112
| 0.5572
| 4.5798
| 84.43
| -0.2265
| 0.0099
| 0.2363
| 2,027.1658
| 0.168379
| -440.262303
| -440.252177
| -440.251233
| -440.298985
| 35.924
|
CCOC=NC1CC1O
|
CCOC=NC1CC1O
| true
|
CCCCCC1CC1C
|
C1CC1
| 129.159
| 34.5298
| 0.1844
| 3
| 1
|
88,207
| 3.37888
| 1.23249
| 1.06404
| 1.6669
| 75.38
| -0.2298
| 0.079
| 0.3088
| 1,190.4585
| 0.172041
| -440.246325
| -440.238051
| -440.237107
| -440.278995
| 31.912
|
CN1CC11COCOC1
|
CN1CC12COCOC2
| false
|
CC1CC12CCCCC2
|
C1OCC2(CN2)CO1
| 129.159
| 32.132
| -0.3251
| 3
| 0
|
2,921
| 5.53463
| 1.71623
| 1.46982
| 0.2141
| 73.74
| -0.2239
| 0.0351
| 0.259
| 906.8307
| 0.172856
| -273.809498
| -273.80199
| -273.801046
| -273.841287
| 27.74
|
CCC1=CCCC1
|
CCC1=CCCC1
| true
|
CCC1CCCC1
|
C1=CCCC1
| 96.173
| 32.225
| 2.5067
| 0
| 0
|
39,815
| 2.7282
| 1.65636
| 1.59791
| 0.4296
| 78.16
| -0.2104
| 0.0873
| 0.2978
| 974.1494
| 0.173201
| -403.088592
| -403.081231
| -403.080287
| -403.119982
| 30.191
|
C1CC11C2CN1CCO2
|
C1CN2CC(O1)C21CC1
| false
|
C1CC2CC(C1)C21CC1
|
C1CN2CC(O1)C21CC1
| 125.171
| 33.278
| 0.2334
| 2
| 0
|
112,264
| 2.47416
| 1.12742
| 0.84529
| 2.6615
| 84.14
| -0.2578
| 0.0306
| 0.2884
| 1,455.8469
| 0.193421
| -404.36575
| -404.355727
| -404.354783
| -404.401124
| 36.485
|
CCC1OC(=N)C1CC
|
CCC1OC(=N)C1CC
| true
|
CCC1CC(C)C1CC
|
N=C1CCO1
| 127.187
| 36.6717
| 1.79867
| 2
| 1
|
106,370
| 3.17533
| 1.13489
| 1.04019
| 0.0901
| 92.35
| -0.2821
| 0.0851
| 0.3672
| 1,333.5163
| 0.230571
| -352.363056
| -352.353982
| -352.353038
| -352.396401
| 36.426
|
CCC12CC(C1)C(C)C2
|
CCC12CC(C)C(C1)C2
| false
|
CCC12CC(C)C(C1)C2
|
C1CC2CC1C2
| 124.227
| 39.229
| 2.8326
| 0
| 0
|
13,597
| 4.23447
| 1.18161
| 1.09344
| 3.7087
| 73.32
| -0.2375
| -0.014
| 0.2235
| 1,182.7069
| 0.163875
| -365.062414
| -365.0533
| -365.052356
| -365.096632
| 32.593
|
CCC(=O)C1NC1C
|
CCC(=O)C1NC1C
| true
|
CCC(C)C1CC1C
|
C1CN1
| 113.16
| 31.6837
| 0.3258
| 2
| 1
|
35,751
| 2.89771
| 1.41945
| 1.26736
| 0.7195
| 86.75
| -0.2549
| 0.0538
| 0.3087
| 1,099.7447
| 0.185161
| -349.922477
| -349.914665
| -349.913721
| -349.954461
| 32.166
|
C#CC1CCC2CC1C2
|
C#CC1CCC2CC1C2
| true
|
CCC1CCC2CC1C2
|
C1CC2CC(C1)C2
| 120.195
| 37.771
| 2.0558
| 0
| 0
|
16,870
| 4.01819
| 1.84125
| 1.38696
| 3.211
| 67.77
| -0.2324
| -0.0164
| 0.2161
| 888.0346
| 0.143685
| -363.85933
| -363.852512
| -363.851568
| -363.890424
| 26.688
|
O=C1CCC2CN2C1
|
O=C1CCC2CN2C1
| true
|
CC1CCC2CC2C1
|
O=C1CCC2CN2C1
| 111.144
| 29.602
| 0.0335
| 2
| 0
|
15,238
| 3.0934
| 1.56748
| 1.37436
| 3.8735
| 66.36
| -0.2274
| 0.0223
| 0.2497
| 966.2468
| 0.129956
| -379.899092
| -379.890511
| -379.889567
| -379.932425
| 30.442
|
CNC1C(O)C1C#N
|
CNC1C(O)C1C#N
| true
|
CCC1C(C)C1CC
|
C1CC1
| 112.132
| 27.9575
| -0.91132
| 3
| 2
|
91,334
| 2.61998
| 1.59995
| 1.21471
| 0.4339
| 81.92
| -0.2064
| 0.0818
| 0.2882
| 1,127.1679
| 0.194957
| -404.3232
| -404.314753
| -404.313809
| -404.355588
| 34.116
|
CC1CN2CC(C)(C2)O1
|
CC1CN2CC(C)(C2)O1
| true
|
CC1CC2CC(C)(C1)C2
|
C1CN2CC(C2)O1
| 127.187
| 35.392
| 0.4794
| 2
| 0
|
18,941
| 6.50423
| 1.50437
| 1.43999
| 0.7361
| 75.26
| -0.2523
| 0.0486
| 0.3009
| 890.9711
| 0.130744
| -309.355596
| -309.349165
| -309.348221
| -309.385952
| 25.923
|
C#CC1C2C3CC2C13
|
C#CC1C2C3CC2C13
| true
|
CCC1C2C3CC2C13
|
C1C2C3CC2C13
| 104.152
| 30.9
| 1.1315
| 0
| 0
|
51,060
| 4.3549
| 1.3033
| 1.22374
| 2.5967
| 68.67
| -0.2214
| 0.0113
| 0.2327
| 1,009.3692
| 0.112687
| -416.696503
| -416.689431
| -416.688487
| -416.7288
| 26.829
|
O=CNC12C3C4C1N4C23
|
O=CNC12C3C4C1N4C32
| false
|
CCCC12C3C4C3C1C42
|
C12C3C1N1C2C31
| 122.127
| 28.6237
| -1.4504
| 2
| 1
|
104,407
| 1.95679
| 1.43856
| 1.1575
| 1.3074
| 87.52
| -0.2559
| 0.07
| 0.3259
| 1,274.1245
| 0.228767
| -389.516232
| -389.505881
| -389.504936
| -389.551125
| 39.656
|
CCC1(O)CCCC1C
|
CCC1(O)CCCC1C
| true
|
CCC1(C)CCCC1C
|
C1CCCC1
| 128.215
| 38.2558
| 1.9475
| 1
| 1
|
33,319
| 4.44445
| 0.82518
| 0.77976
| 1.5786
| 96.22
| -0.2292
| -0.0115
| 0.2177
| 1,482.4099
| 0.135381
| -347.472077
| -347.463771
| -347.462827
| -347.505318
| 31.78
|
C#CC#CC1C2CCC12
|
C#CC#CC1C2CCC12
| true
|
CCCCC1C2CCC12
|
C1CC2CC12
| 116.163
| 36.313
| 1.279
| 0
| 0
|
72,296
| 2.80242
| 2.37404
| 1.63952
| 4.0628
| 75.28
| -0.2053
| -0.0496
| 0.1557
| 843.9138
| 0.136086
| -380.729174
| -380.722546
| -380.721602
| -380.759551
| 27.889
|
CC12CN=C3C1C1C2N31
|
CC12CN=C3C1C1C2N31
| true
|
CC12CCC3C4C(C31)C42
|
C1N=C2C3C1C1C3N21
| 120.155
| 33.314
| 0.101
| 2
| 0
|
68,703
| 2.09304
| 1.78259
| 1.18632
| 4.9197
| 73.2
| -0.2833
| -0.0092
| 0.2742
| 1,052.0577
| 0.111851
| -416.799504
| -416.791397
| -416.790452
| -416.832179
| 30.16
|
CC12CC1(C#N)C(=N)O2
|
CC12CC1(C#N)C(=N)O2
| true
|
CCC12CC1(C)CC2C
|
N=C1OC2CC12
| 122.127
| 29.8797
| 0.66625
| 3
| 1
|
28,859
| 3.59925
| 1.29482
| 0.95225
| 3.3678
| 77.13
| -0.2446
| -0.0847
| 0.1598
| 1,132.6672
| 0.103062
| -436.736713
| -436.729569
| -436.728625
| -436.768843
| 27.023
|
OC1=NC=CC(=O)C=C1
|
O=c1ccnc(O)cc1
| false
|
CC1CCCC(C)CC1
|
O=c1cccncc1
| 123.111
| 32.1718
| 0.1474
| 3
| 1
|
11,583
| 6.59515
| 0.84132
| 0.78813
| 3.1397
| 71.47
| -0.2504
| -0.0275
| 0.2229
| 1,392.0447
| 0.106991
| -378.692978
| -378.684447
| -378.683503
| -378.727517
| 28.924
|
NC(=O)C#CC1CN1
|
NC(=O)C#CC1CN1
| true
|
CC(C)CCC1CC1
|
C1CN1
| 110.116
| 28.7611
| -1.5531
| 2
| 2
|
47,290
| 2.60428
| 1.45054
| 1.08535
| 1.723
| 72.83
| -0.2479
| -0.0302
| 0.2177
| 1,126.6955
| 0.148568
| -439.114213
| -439.106008
| -439.105064
| -439.147633
| 30.821
|
N=C1CCCC(=O)CO1
|
N=C1CCCC(=O)CO1
| true
|
CC1CCCC(C)CC1
|
N=C1CCCC(=O)CO1
| 127.143
| 32.5367
| 0.73327
| 3
| 1
|
32,026
| 2.86262
| 1.44602
| 0.96806
| 3.6293
| 83
| -0.1936
| -0.0452
| 0.1484
| 1,173.0894
| 0.125087
| -434.084551
| -434.076139
| -434.075195
| -434.118117
| 30.51
|
CNC1=CN=CC(=N)O1
|
CNc1cncc(=N)o1
| false
|
CCC1CCCC(C)C1
|
N=c1cncco1
| 125.131
| 31.9044
| 0.19577
| 4
| 2
|
131,261
| 3.38994
| 1.83674
| 1.19128
| 5.3738
| 65.01
| -0.207
| 0.0219
| 0.2288
| 928.729
| 0.09216
| -448.945833
| -448.938768
| -448.937824
| -448.977301
| 26.24
|
OC1=CNC2=NC=NN12
|
Oc1c[nH]c2ncnn12
| false
|
CC1CCC2CCCC12
|
c1nc2[nH]ccn2n1
| 124.103
| 29.0025
| -0.237
| 4
| 2
|
40,200
| 2.98174
| 1.54781
| 1.23736
| 2.6044
| 77.66
| -0.2369
| 0.066
| 0.3029
| 1,064.901
| 0.173294
| -403.112251
| -403.104678
| -403.103734
| -403.144526
| 30.182
|
C1NC11COC2CCC12
|
C1CC2C1OCC21CN1
| false
|
C1CC2C1CCC21CC1
|
C1CC2C1OCC21CN1
| 125.171
| 33.1977
| 0.1372
| 2
| 1
|
132,831
| 3.06036
| 1.55136
| 1.02949
| 1.3149
| 73.24
| -0.2654
| -0.0739
| 0.1915
| 1,037.3175
| 0.07765
| -439.643601
| -439.636591
| -439.635647
| -439.675258
| 26.108
|
FC1=CN=CN=C1C#C
|
C#Cc1ncncc1F
| false
|
CCC1CCCCC1C
|
c1cncnc1
| 122.102
| 29.925
| 0.597
| 2
| 0
|
59,436
| 2.39049
| 1.26099
| 1.08224
| 3.2372
| 83.65
| -0.24
| 0.0167
| 0.2567
| 1,274.2549
| 0.191942
| -404.36175
| -404.351308
| -404.350364
| -404.397295
| 37.875
|
CC(C)C1CN1C(C)=O
|
CC(=O)N1CC1C(C)C
| false
|
CC(C)C1CC1C(C)C
|
C1CN1
| 127.187
| 36.013
| 0.8731
| 1
| 0
|
85,270
| 2.85002
| 1.34776
| 1.00492
| 3.5312
| 68.95
| -0.2429
| -0.0371
| 0.2058
| 1,156.2127
| 0.134981
| -458.964795
| -458.956584
| -458.95564
| -458.997774
| 31.106
|
OC1CC(=O)C2(CO2)C1
|
O=C1CC(O)CC12CO2
| false
|
CC1CC(C)C2(CC2)C1
|
O=C1CCCC12CO2
| 128.127
| 28.9308
| -0.5208
| 3
| 1
|
129,212
| 2.50035
| 1.89054
| 1.25619
| 4.9239
| 71.46
| -0.2536
| -0.0928
| 0.1608
| 950.8375
| 0.090672
| -448.912743
| -448.905485
| -448.904541
| -448.944878
| 26.655
|
N=C1NN=CC=NC1=O
|
N=c1[nH]nccnc1=O
| false
|
CC1CCCCCC1C
|
N=c1[nH]nccnc1=O
| 124.103
| 28.5074
| -1.35563
| 4
| 2
|
77,416
| 1.79518
| 1.67532
| 1.57761
| 1.5476
| 86.67
| -0.2101
| 0.0745
| 0.2845
| 1,112.2255
| 0.192625
| -367.131243
| -367.121806
| -367.120862
| -367.164632
| 36.468
|
CC1C2(C)C3CN3C12C
|
CC1C2(C)C3CN3C12C
| true
|
CC1C2(C)C3CC3C12C
|
C1C2C1N1CC21
| 123.199
| 36.17
| 1.0989
| 1
| 0
|
26,774
| 3.55771
| 1.17172
| 0.88734
| 5.8936
| 76.78
| -0.2216
| -0.0555
| 0.1661
| 1,229.0935
| 0.101255
| -432.914613
| -432.906139
| -432.905195
| -432.948004
| 29.995
|
CC1=C(N)N=C(O1)C#N
|
Cc1oc(C#N)nc1N
| false
|
CCC1CC(C)C(C)C1
|
c1cocn1
| 123.115
| 30.3674
| 0.4369
| 4
| 1
|
36,891
| 3.57069
| 1.05161
| 0.97812
| 1.5677
| 82.02
| -0.248
| 0.0927
| 0.3407
| 1,301.5286
| 0.183339
| -387.033541
| -387.025235
| -387.024291
| -387.067142
| 31.984
|
C(C1CO1)C1C2CCC12
|
C1OC1CC1C2CCC21
| false
|
C1CC1CC1C2CCC21
|
C1OC1CC1C2CCC21
| 124.183
| 34.061
| 1.4313
| 1
| 0
|
13,684
| 5.86747
| 0.92319
| 0.87353
| 2.7984
| 67.13
| -0.2532
| 0.0291
| 0.2823
| 1,316.6834
| 0.141167
| -401.00645
| -400.997713
| -400.996768
| -401.041141
| 30.237
|
CC1OC1CNC=O
|
CC1OC1CNC=O
| true
|
CCCCC1CC1C
|
C1CO1
| 115.132
| 28.4017
| -0.4803
| 2
| 1
|
29,760
| 5.14848
| 1.21446
| 1.11002
| 3.8562
| 71.72
| -0.2181
| 0.0152
| 0.2332
| 1,059.6407
| 0.114599
| -416.761236
| -416.754468
| -416.753524
| -416.792397
| 26.589
|
OC1C2C1C1=CN=CN21
|
OC1C2c3cncn3C12
| false
|
CC1C2C3CCCC3C12
|
c1ncn2c1C1CC12
| 122.127
| 30.0118
| -0.1041
| 3
| 1
|
71,803
| 3.8452
| 1.5412
| 1.35733
| 1.5821
| 81.98
| -0.2229
| 0.0935
| 0.3164
| 1,011.3438
| 0.17329
| -365.967175
| -365.960129
| -365.959185
| -365.998057
| 29.762
|
CC12CC3C1C2C1CN31
|
CC12CC3C1C2C1CN13
| false
|
CC12CC3C4CC4C1C32
|
C1C2C3C2C2CN2C13
| 121.183
| 33.986
| 0.7088
| 1
| 0
|
49,778
| 2.11807
| 1.79252
| 1.0732
| 2.6067
| 67.98
| -0.254
| -0.0362
| 0.2177
| 1,062.0933
| 0.09936
| -436.658369
| -436.650169
| -436.649225
| -436.69236
| 28.942
|
O=CC1N=COC1C#C
|
C#CC1OC=NC1C=O
| false
|
CCC1CCCC1CC
|
C1=NCCO1
| 123.111
| 32.05
| -0.3858
| 3
| 0
|
49,952
| 2.35816
| 1.28136
| 0.98048
| 2.9672
| 67.81
| -0.2846
| -0.0766
| 0.208
| 1,162.0418
| 0.073492
| -435.428442
| -435.419862
| -435.418918
| -435.46222
| 29.927
|
O=CC1OC1(C#C)C#N
|
C#CC1(C#N)OC1C=O
| false
|
CCC1CC1(CC)CC
|
C1CO1
| 121.095
| 28.114
| -0.52032
| 3
| 0
|
103,955
| 3.33609
| 1.23949
| 1.12314
| 1.7337
| 70.46
| -0.2393
| 0.0561
| 0.2954
| 1,136.8488
| 0.15797
| -460.110783
| -460.10204
| -460.101096
| -460.143719
| 34.087
|
CC1(CO)OC2C(O)C12
|
CC1(CO)OC2C(O)C21
| false
|
CCC1(C)CC2C(C)C21
|
C1OC2CC12
| 130.143
| 29.8606
| -0.8731
| 3
| 2
|
89,529
| 2.20793
| 1.69515
| 1.25413
| 2.3224
| 76.7
| -0.2535
| 0.0585
| 0.3119
| 1,087.0492
| 0.183265
| -424.228234
| -424.219689
| -424.218745
| -424.261068
| 34.246
|
OC1CC2(O)CCCC12
|
OC1CC2(O)CCCC12
| true
|
CC1CC2(C)CCCC12
|
C1CC2CCC2C1
| 128.171
| 32.9146
| 0.2822
| 2
| 2
|
86,944
| 2.66728
| 1.13825
| 1.06073
| 2.5703
| 77.29
| -0.2503
| 0.0186
| 0.2688
| 1,259.6513
| 0.169898
| -440.271187
| -440.261656
| -440.260712
| -440.306117
| 34.936
|
CC1CC(OC=N)C1O
|
CC1CC(OC=N)C1O
| true
|
CCCC1CC(C)C1C
|
C1CCC1
| 129.159
| 33.4445
| 0.37937
| 3
| 2
|
115,300
| 4.07536
| 0.9365
| 0.80233
| 1.8912
| 84.15
| -0.2361
| 0.0348
| 0.2709
| 1,502.7548
| 0.194582
| -404.382634
| -404.373034
| -404.37209
| -404.417219
| 35.431
|
CCC1COC(C)=NC1
|
CCC1CN=C(C)OC1
| false
|
CCC1CCC(C)CC1
|
C1=NCCCO1
| 127.187
| 37.709
| 1.4612
| 2
| 0
|
68,818
| 2.89124
| 1.32484
| 1.10106
| 2.0225
| 72.85
| -0.2254
| -0.0273
| 0.1981
| 1,143.5188
| 0.145137
| -439.041599
| -439.032443
| -439.031498
| -439.075642
| 33.81
|
CC12CC1(O)C(N2)C=O
|
CC12CC1(O)C(C=O)N2
| false
|
CCC1CC2(C)CC12C
|
C1NC2CC12
| 127.143
| 30.9595
| -0.9494
| 3
| 2
|
40,894
| 3.76454
| 1.30642
| 1.28359
| 2.1383
| 76.44
| -0.2255
| 0.0028
| 0.2283
| 1,047.793
| 0.148964
| -401.898139
| -401.8909
| -401.889955
| -401.929898
| 28.393
|
C1OCC11C2C=CCN12
|
C1=CC2N(C1)C21COC1
| false
|
C1CC2C(C1)C21CCC1
|
C1=CC2N(C1)C21COC1
| 123.155
| 33.184
| 0.0094
| 2
| 0
|
61,216
| 3.1498
| 0.94811
| 0.84095
| 4.1272
| 86.4
| -0.2808
| 0.0371
| 0.3178
| 1,448.0994
| 0.193101
| -367.225396
| -367.215386
| -367.214442
| -367.260357
| 37.599
|
CC(CC#N)C1(C)CC1
|
CC(CC#N)C1(C)CC1
| true
|
CCCC(C)C1(C)CC1
|
C1CC1
| 123.199
| 36.735
| 2.33628
| 1
| 0
|
9,546
| 3.29379
| 1.5198
| 1.3356
| 2.1653
| 70.59
| -0.2405
| 0.0675
| 0.3079
| 1,021.5945
| 0.175193
| -386.12215
| -386.112876
| -386.111931
| -386.156017
| 33.758
|
CC1OCC1(C)CO
|
CC1OCC1(C)CO
| true
|
CCC1(C)CCC1C
|
C1COC1
| 116.16
| 30.6068
| 0.4037
| 2
| 1
|
23,361
| 3.08061
| 1.61775
| 1.27813
| 1.0977
| 71.67
| -0.2392
| 0.0178
| 0.2571
| 981.3185
| 0.123693
| -437.786308
| -437.778784
| -437.777839
| -437.817881
| 30.249
|
ON=C1C2C3CC1(O)C23
|
ON=C1C2C3CC1(O)C32
| false
|
CCC1C2C3CC1(C)C32
|
N=C1C2CC3C1C23
| 125.127
| 29.2583
| -0.1728
| 3
| 2
|
3,596
| 5.15813
| 2.00978
| 1.76047
| 2.7926
| 64.15
| -0.2324
| 0.0699
| 0.3023
| 775.2679
| 0.149965
| -305.846541
| -305.839468
| -305.838524
| -305.877501
| 26.345
|
CC1NC1C1CN1
|
CC1NC1C1CN1
| true
|
CC1CC1C1CC1
|
C1NC1C1CN1
| 98.149
| 28.1764
| -0.6815
| 2
| 2
|
93,646
| 1.9304
| 1.65752
| 1.37287
| 2.8555
| 75.64
| -0.2436
| 0.0466
| 0.2902
| 1,072.2614
| 0.158248
| -422.999043
| -422.989608
| -422.988664
| -423.033373
| 35.214
|
OC1CCC(C#C)C1O
|
C#CC1CCC(O)C1O
| false
|
CCC1CCC(C)C1C
|
C1CCCC1
| 126.155
| 33.5706
| -0.2486
| 2
| 2
|
61,415
| 3.22883
| 0.86267
| 0.79299
| 0.6067
| 72.13
| -0.2413
| 0.0303
| 0.2716
| 1,481.725
| 0.157042
| -456.423133
| -456.411938
| -456.410993
| -456.461654
| 38.193
|
CC(CC(N)=O)C(N)=O
|
CC(CC(N)=O)C(N)=O
| true
|
CC(C)CC(C)C(C)C
| 130.147
| 32.1698
| -1.0168
| 2
| 2
|
|
9,350
| 7.49615
| 0.77288
| 0.71559
| 1.9911
| 69.18
| -0.2445
| 0.0177
| 0.2622
| 1,601.0586
| 0.164024
| -402.234447
| -402.22437
| -402.223426
| -402.271205
| 33.692
|
CCCOC(=O)CN
|
CCCOC(=O)CN
| true
|
CCCCC(C)CC
| 117.148
| 30.3044
| -0.1017
| 3
| 1
|
|
122,282
| 4.56081
| 0.72186
| 0.70093
| 1.6945
| 87.05
| -0.2303
| 0.0905
| 0.3208
| 1,744.4338
| 0.20492
| -388.235583
| -388.226138
| -388.225194
| -388.270671
| 35.553
|
CCCCC12CC(C1)O2
|
CCCCC12CC(C1)O2
| true
|
CCCCC12CC(C1)C2
|
C1C2CC1O2
| 126.199
| 36.363
| 2.108
| 1
| 0
|
130,519
| 4.00619
| 1.80534
| 1.24451
| 1.8969
| 71.47
| -0.2554
| -0.1193
| 0.136
| 888.3723
| 0.080162
| -431.647625
| -431.641852
| -431.640908
| -431.677719
| 22.664
|
O1N=CN=C2N=CC=C12
|
c1cc2oncnc-2n1
| false
|
C1CCC2CCCC2C1
|
c1cc2oncnc-2n1
| 121.099
| 28.715
| 0.5694
| 4
| 0
|
123,934
| 3.57488
| 1.66116
| 1.17392
| 5.0478
| 66.77
| -0.2035
| 0.0115
| 0.215
| 977.0225
| 0.116935
| -450.109038
| -450.102427
| -450.101483
| -450.139996
| 26.097
|
C1COC2=C(N1)N=NN2
|
C1COc2[nH]nnc2N1
| false
|
C1CCC2CCCC2C1
|
C1COc2[nH]nnc2N1
| 126.119
| 30.3674
| -0.391
| 4
| 2
|
70,347
| 2.73897
| 1.79958
| 1.4908
| 3.059
| 77.44
| -0.2307
| 0.0752
| 0.3059
| 975.4954
| 0.173285
| -403.116239
| -403.10891
| -403.107965
| -403.147419
| 30.469
|
CC12NC1CC1CC2O1
|
CC12NC1CC1CC2O1
| true
|
CC12CC1CC1CC2C1
|
C1C2CC(O2)C2NC12
| 125.171
| 33.2237
| 0.2781
| 2
| 1
|
49,968
| 2.08356
| 1.3915
| 0.98508
| 2.6347
| 69.24
| -0.2596
| -0.0762
| 0.1834
| 1,180.7224
| 0.108889
| -457.776362
| -457.767361
| -457.766417
| -457.810742
| 31.062
|
O=CC1CC1(C=O)C=O
|
O=CC1CC1(C=O)C=O
| true
|
CCC1CC1(CC)CC
|
C1CC1
| 126.111
| 28.732
| -0.4106
| 3
| 0
|
27,137
| 3.10937
| 1.3276
| 0.93037
| 2.5047
| 73.56
| -0.1779
| 0.0068
| 0.1847
| 1,169.7643
| 0.113457
| -454.000956
| -453.992416
| -453.991472
| -454.035541
| 30.63
|
OC1=C(NC=O)NC=C1
|
O=CNc1[nH]ccc1O
| false
|
CCCC1CCCC1C
|
c1cc[nH]c1
| 126.115
| 32.1442
| 0.2886
| 2
| 3
|
35,729
| 2.38492
| 1.48375
| 1.01222
| 5.2379
| 73.19
| -0.2567
| 0.0012
| 0.2579
| 1,163.7794
| 0.135913
| -417.954292
| -417.945925
| -417.944981
| -417.988421
| 29.948
|
N#CC1OCC1N1CC1
|
N#CC1OCC1N1CC1
| true
|
CCC1CCC1C1CC1
|
C1OCC1N1CC1
| 124.143
| 30.714
| -0.40702
| 3
| 0
|
132,727
| 2.31524
| 1.75579
| 1.01101
| 1.0592
| 78.3
| -0.2506
| -0.0122
| 0.2384
| 1,129.2595
| 0.1356
| -426.050296
| -426.041966
| -426.041022
| -426.083266
| 30.99
|
CC1=C(C)C(F)=CC=N1
|
Cc1nccc(F)c1C
| false
|
CC1CCCC(C)C1C
|
c1ccncc1
| 125.146
| 33.669
| 1.83754
| 1
| 0
|
89,860
| 2.87847
| 1.16467
| 0.97115
| 4.1707
| 76.94
| -0.2893
| -0.0038
| 0.2855
| 1,252.7701
| 0.146444
| -401.933798
| -401.925135
| -401.924191
| -401.967637
| 32.226
|
CC1CC2(C1)OC2C#N
|
CC1CC2(C1)OC2C#N
| true
|
CCC1CC12CC(C)C2
|
C1CC2(C1)CO2
| 123.155
| 31.615
| 1.07748
| 2
| 0
|
51,531
| 5.48079
| 0.7073
| 0.69585
| 1.5785
| 71.81
| -0.291
| -0.005
| 0.286
| 1,564.4049
| 0.1236
| -437.910047
| -437.901429
| -437.900485
| -437.944856
| 30.114
|
O=COC1CC(C1)C#N
|
N#CC1CC(OC=O)C1
| false
|
CCCC1CC(CC)C1
|
C1CCC1
| 125.127
| 29.274
| 0.46158
| 3
| 0
|
88,362
| 2.09424
| 1.50613
| 1.15801
| 1.4255
| 83.94
| -0.2536
| 0.0501
| 0.3037
| 1,182.1415
| 0.179712
| -387.039652
| -387.029689
| -387.028745
| -387.073598
| 38.797
|
CC(C)(C#C)C1CC1O
|
C#CC(C)(C)C1CC1O
| false
|
CCC(C)(C)C1CC1C
|
C1CC1
| 124.183
| 36.7278
| 1.0266
| 1
| 1
|
10,894
| 2.96264
| 1.96825
| 1.51096
| 3.8886
| 65.73
| -0.2336
| -0.0089
| 0.2246
| 877.2992
| 0.128692
| -383.727563
| -383.719591
| -383.718646
| -383.759669
| 29.569
|
CC1C(=O)C2CC12O
|
CC1C(=O)C2CC12O
| true
|
CC1C(C)C2(C)CC12
|
O=C1CC2CC12
| 112.128
| 27.2278
| -0.0438
| 2
| 1
|
56,991
| 2.90091
| 1.20335
| 0.95828
| 1.6271
| 80.69
| -0.2473
| 0.0332
| 0.2805
| 1,253.9408
| 0.158089
| -385.815677
| -385.806788
| -385.805843
| -385.849407
| 33.993
|
OC(C#C)C1CC2CC12
|
C#CC(O)C1CC2CC21
| false
|
CCC(C)C1CC2CC21
|
C1CC2CC12
| 122.167
| 34.5438
| 0.6365
| 1
| 1
|
57,116
| 3.006
| 1.2245
| 0.95153
| 3.6727
| 65.02
| -0.2739
| 0.0058
| 0.2797
| 1,191.1402
| 0.124212
| -475.01843
| -475.009829
| -475.008884
| -475.052528
| 30.317
|
OC(C#N)C1COCO1
|
N#CC(O)C1COCO1
| false
|
CCC(C)C1CCCC1
|
C1COCO1
| 129.115
| 27.3118
| -0.75622
| 4
| 1
|
83,218
| 2.7507
| 1.48204
| 1.27075
| 5.4001
| 71.8
| -0.2447
| 0.0185
| 0.2632
| 1,030.1395
| 0.138505
| -417.997573
| -417.989996
| -417.989052
| -418.029679
| 29.508
|
OC1C2CNC(C#N)C12
|
N#CC1NCC2C(O)C12
| false
|
CCC1CCC2C(C)C12
|
C1NCC2CC12
| 124.143
| 30.3905
| -0.91132
| 3
| 2
|
75,427
| 3.14555
| 1.22817
| 0.95209
| 3.1337
| 83.17
| -0.2481
| 0.0021
| 0.2502
| 1,266.1436
| 0.17197
| -403.16546
| -403.156749
| -403.155805
| -403.198958
| 33.151
|
CC1=CCOC(=N)CC1
|
CC1=CCOC(=N)CC1
| true
|
CC1CCCC(C)CC1
|
N=C1CCC=CCO1
| 125.171
| 36.6697
| 1.72037
| 2
| 1
|
74,319
| 2.92787
| 1.31833
| 0.97054
| 3.915
| 83.23
| -0.2056
| -0.004
| 0.2016
| 1,216.7525
| 0.148232
| -401.976047
| -401.967925
| -401.96698
| -402.00876
| 30.919
|
CC1=CN(C=O)C2CC12
|
CC1=CN(C=O)C2CC12
| true
|
CCC1CC(C)C2CC12
|
C1=CC2CC2N1
| 123.155
| 33.555
| 0.7507
| 1
| 0
|
38,583
| 3.34815
| 1.63696
| 1.4586
| 0.2761
| 85.67
| -0.2488
| 0.0872
| 0.336
| 988.7346
| 0.186274
| -349.875715
| -349.869202
| -349.868257
| -349.906056
| 29.095
|
C1C2CC3C4CC3(C4)C12
|
C1C2CC3C4CC3(C4)C12
| true
|
C1C2CC3C4CC3(C4)C12
|
C1C2CC3C4CC3(C4)C12
| 120.195
| 34.861
| 2.0524
| 0
| 0
|
79,446
| 3.04327
| 1.49059
| 1.25158
| 0.0783
| 89.03
| -0.265
| 0.096
| 0.361
| 1,129.9804
| 0.208195
| -351.128988
| -351.121099
| -351.120155
| -351.160737
| 32.87
|
CC1C2C3CC2C(C)C13
|
CC1C2CC3C1C(C)C23
| false
|
CC1C2CC3C1C(C)C23
|
C1C2CC3C1CC23
| 122.211
| 36.905
| 2.1543
| 0
| 0
|
44,737
| 2.95319
| 1.65159
| 1.4486
| 3.5925
| 75.36
| -0.2353
| 0.0006
| 0.236
| 958.4474
| 0.151736
| -402.000122
| -401.993313
| -401.992369
| -402.031199
| 28.247
|
O=C1CC2CC(N1)C=C2
|
O=C1CC2C=CC(C2)N1
| false
|
CC1CC2CCC(C1)C2
|
O=C1CC2C=CC(C2)N1
| 123.155
| 33.7947
| 0.451
| 1
| 1
|
84,058
| 3.43345
| 1.21132
| 0.99705
| 4.044
| 77.09
| -0.2571
| -0.0513
| 0.2058
| 1,159.9418
| 0.125328
| -400.754644
| -400.746848
| -400.745903
| -400.787031
| 29.705
|
OC1C=C(C#N)C2CC12
|
N#CC1=CC(O)C2CC12
| false
|
CCC1CC(C)C2CC12
|
C1=CC2CC2C1
| 121.139
| 31.2998
| 0.44698
| 2
| 1
|
69,916
| 2.7408
| 1.78472
| 1.43045
| 3.6449
| 71.52
| -0.2331
| 0.0024
| 0.2355
| 941.0362
| 0.136808
| -421.795166
| -421.788026
| -421.787082
| -421.826378
| 29.285
|
OC12CC1C1CC2C1=O
|
O=C1C2CC1C1(O)CC21
| false
|
CC1C2CC1C1(C)CC21
|
O=C1C2CC1C1CC21
| 124.139
| 29.6608
| -0.0438
| 2
| 1
|
125,579
| 3.28551
| 1.37436
| 0.97487
| 1.5088
| 78.75
| -0.2078
| -0.0333
| 0.1746
| 1,163.0651
| 0.12624
| -434.102368
| -434.094538
| -434.093594
| -434.134555
| 30.243
|
CC1=NNC(=N)C(O)=C1
|
Cc1cc(O)c(=N)[nH]n1
| false
|
CC1CCC(C)C(C)C1
|
N=c1cccn[nH]1
| 125.131
| 30.8442
| -0.09681
| 3
| 3
|
11,254
| 5.06532
| 1.39767
| 1.22187
| 1.6287
| 72.66
| -0.2464
| 0.0068
| 0.2532
| 1,006.3004
| 0.129072
| -346.571037
| -346.563208
| -346.562263
| -346.603376
| 29.171
|
CC1OC(C=C1)C#C
|
C#CC1C=CC(C)O1
| false
|
CCC1CCC(C)C1
|
C1=CCOC1
| 108.14
| 32.308
| 0.9631
| 1
| 0
|
12,429
| 3.7578
| 2.05707
| 1.40039
| 1.3814
| 65.8
| -0.2558
| -0.0504
| 0.2054
| 836.3823
| 0.109957
| -378.760028
| -378.753414
| -378.75247
| -378.791065
| 24.62
|
O=C1NC=NCC=C1
|
O=C1C=CCN=CN1
| false
|
CC1CCCCCC1
|
O=C1C=CCN=CN1
| 110.116
| 30.6417
| -0.2993
| 2
| 1
|
133,691
| 2.57814
| 1.16328
| 0.96581
| 3.1873
| 57.13
| -0.276
| 0.0136
| 0.2896
| 1,205.0898
| 0.107166
| -585.454046
| -585.444848
| -585.443903
| -585.489
| 32.021
|
CC(OC=N)C(F)(F)F
|
CC(OC=N)C(F)(F)F
| true
|
CCCC(C)C(C)(C)C
| 141.092
| 25.3857
| 1.56087
| 2
| 1
|
|
57,211
| 2.43216
| 1.21979
| 1.17443
| 6.1871
| 74.69
| -0.2409
| 0.0329
| 0.2737
| 1,194.6166
| 0.170744
| -440.31078
| -440.301423
| -440.300479
| -440.344827
| 35.491
|
CC(C([O-])=O)C1([NH3+])CC1
|
CC(C(=O)[O-])C1([NH3+])CC1
| false
|
CC(C)C(C)C1(C)CC1
|
C1CC1
| 129.159
| 29.0241
| -1.8531
| 2
| 1
|
50,102
| 3.34149
| 0.94238
| 0.82322
| 4.5904
| 78.55
| -0.2412
| 0.0089
| 0.2501
| 1,426.0448
| 0.158754
| -419.161437
| -419.152547
| -419.151603
| -419.196136
| 32.026
|
O=CN1CC1CN1CC1
|
O=CN1CC1CN1CC1
| true
|
CCC1CC1CC1CC1
|
C1NC1CN1CC1
| 126.159
| 32.998
| -0.8574
| 2
| 0
|
100,884
| 2.5536
| 0.95564
| 0.82945
| 3.0154
| 82.75
| -0.2804
| 0.0277
| 0.3082
| 1,533.8524
| 0.192054
| -404.378024
| -404.366997
| -404.366053
| -404.414422
| 39.296
|
CCC(O)C(CC)C#N
|
CCC(O)C(C#N)CC
| false
|
CCC(C)C(CC)CC
| 127.187
| 35.6918
| 1.30708
| 2
| 1
|
|
52,644
| 3.84232
| 0.81003
| 0.70691
| 3.9685
| 80.07
| -0.2655
| -0.0865
| 0.1791
| 1,574.7439
| 0.120569
| -400.746094
| -400.735613
| -400.734669
| -400.783868
| 34.637
|
CC#CC(C)C(=O)C#N
|
CC#CC(C)C(=O)C#N
| true
|
CCCC(C)C(C)CC
| 121.139
| 33.234
| 0.73848
| 2
| 0
|
|
101,570
| 4.22761
| 0.64488
| 0.61843
| 2.3619
| 90.06
| -0.2405
| -0.0065
| 0.234
| 1,979.3602
| 0.225524
| -389.531409
| -389.519623
| -389.518678
| -389.569634
| 41.709
|
CCC(C)CC(=O)CC
|
CCC(=O)CC(C)CC
| false
|
CCC(C)CC(C)CC
| 128.215
| 39.37
| 2.4017
| 1
| 0
|
|
125,282
| 5.32034
| 1.30855
| 1.05715
| 4.9498
| 69.35
| -0.2406
| -0.0547
| 0.1859
| 1,049.6502
| 0.089334
| -452.72521
| -452.71823
| -452.717286
| -452.756676
| 25.929
|
CC1=CC2=C(O1)N=NO2
|
Cc1cc2onnc2o1
| false
|
CC1CC2CCCC2C1
|
c1cc2onnc2o1
| 124.099
| 28.807
| 1.12422
| 4
| 0
|
94,477
| 3.39167
| 0.88691
| 0.79133
| 2.7899
| 81.38
| -0.2471
| 0.021
| 0.2681
| 1,490.5444
| 0.145671
| -401.907106
| -401.897613
| -401.896669
| -401.943153
| 33.732
|
CC1COC1=NCC#C
|
C#CCN=C1OCC1C
| false
|
CCCCC1CCC1C
|
N=C1CCO1
| 123.155
| 36.251
| 0.6844
| 2
| 0
|
97,582
| 2.84059
| 0.73082
| 0.63319
| 3.0994
| 84.64
| -0.2488
| 0.0289
| 0.2777
| 1,840.187
| 0.17947
| -424.204648
| -424.193451
| -424.192507
| -424.242631
| 39.673
|
CCC#CC(O)C(C)O
|
CCC#CC(O)C(C)O
| true
|
CCCCC(C)C(C)C
| 128.171
| 35.7546
| 0.1415
| 2
| 2
|
|
122,467
| 3.94337
| 0.70436
| 0.63188
| 2.3139
| 79.77
| -0.2556
| 0.0175
| 0.2731
| 1,785.7906
| 0.155521
| -422.957619
| -422.947517
| -422.946573
| -422.993895
| 35.498
|
CCOCC1OC1C#C
|
C#CC1OC1COCC
| false
|
CCCCC1CC1CC
|
C1CO1
| 126.155
| 33.987
| 0.4235
| 2
| 0
|
100,422
| 3.03746
| 0.86941
| 0.68456
| 4.0322
| 75.55
| -0.2312
| 0.0146
| 0.2458
| 1,598.9532
| 0.156611
| -456.387995
| -456.377201
| -456.376257
| -456.425854
| 36.973
|
COC(C)=NCC(N)=O
|
COC(C)=NCC(N)=O
| true
|
CCC(C)CCC(C)C
| 130.147
| 34.1794
| -0.4635
| 3
| 1
|
|
103,755
| 3.03448
| 1.06585
| 0.92757
| 2.3512
| 82.88
| -0.2293
| 0.0746
| 0.3039
| 1,400.4057
| 0.202152
| -425.408355
| -425.397436
| -425.396491
| -425.44379
| 40.555
|
CCC1(O)CC1(C)OC
|
CCC1(O)CC1(C)OC
| true
|
CCC1(C)CC1(C)CC
|
C1CC1
| 130.187
| 35.2718
| 0.9363
| 2
| 1
|
115,604
| 2.7434
| 1.03115
| 0.9351
| 1.4075
| 82.19
| -0.2432
| 0.0712
| 0.3144
| 1,401.0598
| 0.203617
| -425.404227
| -425.393649
| -425.392705
| -425.439843
| 38.701
|
COC1CCC1(C)CO
|
COC1CCC1(C)CO
| true
|
CCC1CCC1(C)CC
|
C1CCC1
| 130.187
| 35.2238
| 0.7938
| 2
| 1
|
102,558
| 2.02482
| 1.32655
| 0.98424
| 1.5458
| 74.19
| -0.2489
| 0.0567
| 0.3056
| 1,286.1043
| 0.180826
| -461.331254
| -461.321075
| -461.320131
| -461.366289
| 37.961
|
OCC(CO)C1(O)CC1
|
OCC(CO)C1(O)CC1
| true
|
CCC(CC)C1(C)CC1
|
C1CC1
| 132.159
| 31.8454
| -0.8879
| 3
| 3
|
108,769
| 2.89469
| 1.10915
| 0.87278
| 3.8264
| 84.06
| -0.2119
| -0.0459
| 0.1659
| 1,370.1797
| 0.172102
| -403.179477
| -403.170516
| -403.169572
| -403.213676
| 33.338
|
CCC1=CC(=O)CNC1
|
CCC1=CC(=O)CNC1
| true
|
CCC1CCCC(C)C1
|
O=C1C=CCNC1
| 125.171
| 36.2507
| 0.4951
| 2
| 1
|
86,138
| 1.98145
| 1.70147
| 1.09398
| 3.5917
| 83.03
| -0.2327
| 0.0376
| 0.2703
| 1,212.1216
| 0.194519
| -404.411709
| -404.401854
| -404.40091
| -404.446768
| 36.136
|
CC1CC(C)C(=O)N1C
|
CC1CC(C)N(C)C1=O
| false
|
CC1CC(C)C(C)C1C
|
O=C1CCCN1
| 127.187
| 36.013
| 0.8731
| 1
| 0
|
88,808
| 3.27367
| 1.08457
| 0.89553
| 3.5445
| 72.89
| -0.2399
| 0.0054
| 0.2453
| 1,298.2353
| 0.147304
| -439.070672
| -439.062089
| -439.061145
| -439.10481
| 31.092
|
CN1CC1C1COC1=O
|
CN1CC1C1COC1=O
| true
|
CC1CCC1C1CC1C
|
O=C1OCC1C1CN1
| 127.143
| 30.867
| -0.5266
| 3
| 0
|
102,786
| 2.27391
| 1.27012
| 0.90209
| 3.1185
| 74.26
| -0.2362
| -0.0474
| 0.1888
| 1,308.8005
| 0.158054
| -456.389016
| -456.37893
| -456.377986
| -456.424741
| 35.726
|
CCN(CC=O)C(N)=O
|
CCN(CC=O)C(N)=O
| true
|
CCCC(CC)C(C)C
| 130.147
| 32.8944
| -0.4141
| 2
| 1
|
|
12,971
| 2.37333
| 2.24659
| 1.76596
| 1.8105
| 67.39
| -0.2299
| 0.0686
| 0.2985
| 873.663
| 0.152405
| -384.899279
| -384.891155
| -384.890211
| -384.931135
| 31.028
|
CC1OC2C(O)C12C
|
CC1OC2C(O)C12C
| true
|
CC1CC2C(C)C12C
|
C1OC2CC12
| 114.144
| 28.4488
| 0.1545
| 2
| 1
|
108,439
| 2.30203
| 1.73557
| 1.22347
| 2.8043
| 73.11
| -0.2583
| 0.0083
| 0.2666
| 1,070.9521
| 0.14724
| -439.061417
| -439.053079
| -439.052134
| -439.09447
| 31.189
|
CCC12OCC1OC2=N
|
CCC12OCC1OC2=N
| true
|
CCC12CCC1CC2C
|
N=C1OC2COC12
| 127.143
| 31.5737
| 0.54147
| 3
| 1
|
22,536
| 2.03963
| 1.33304
| 0.89106
| 0.7333
| 79.45
| -0.2517
| 0.0019
| 0.2536
| 1,294.3411
| 0.118958
| -400.629951
| -400.619651
| -400.618707
| -400.665933
| 36.626
|
CC(=NO)C(C#C)C#C
|
C#CC(C#C)C(C)=NO
| false
|
CCC(C)C(CC)CC
| 121.139
| 36.0515
| 0.7191
| 2
| 1
|
|
102,155
| 2.28304
| 1.14845
| 0.83248
| 3.7455
| 73.57
| -0.2541
| -0.0376
| 0.2165
| 1,377.5281
| 0.143991
| -439.104337
| -439.093889
| -439.092945
| -439.140832
| 35.472
|
COC(CC#N)C(C)=O
|
COC(CC#N)C(C)=O
| true
|
CCCC(CC)C(C)C
| 127.143
| 31.708
| 0.50408
| 3
| 0
|
|
76,608
| 2.27951
| 1.50771
| 1.05698
| 2.753
| 75.04
| -0.2468
| -0.0757
| 0.1711
| 1,167.2066
| 0.144807
| -439.094657
| -439.084968
| -439.084024
| -439.129353
| 34.171
|
CC1C(C)N1C(=O)C=O
|
CC1C(C)N1C(=O)C=O
| true
|
CCC(C)C1C(C)C1C
|
C1CN1
| 127.143
| 31.834
| -0.1955
| 2
| 0
|
46,288
| 3.12582
| 1.33863
| 1.2422
| 1.0683
| 73.8
| -0.2512
| -0.0308
| 0.2203
| 1,066.6553
| 0.135493
| -421.835531
| -421.827769
| -421.826825
| -421.868321
| 29.313
|
O=C1COC11CC=CC1
|
O=C1COC12CC=CC2
| false
|
CC1CCC12CCCC2
|
O=C1COC12CC=CC2
| 124.139
| 32.064
| 0.6745
| 2
| 0
|
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