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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
64,059
| 2.50961
| 1.40437
| 1.13892
| 0.2059
| 93.06
| -0.2321
| 0.0234
| 0.2555
| 1,217.8217
| 0.206116
| -351.170099
| -351.160809
| -351.159865
| -351.203956
| 36.501
|
CC1(C)CC=CCC=C1
|
CC1(C)C=CCC=CC1
| false
|
CC1(C)CCCCCC1
|
C1=CCCC=CC1
| 122.211
| 41.295
| 2.9188
| 0
| 0
|
31,238
| 2.48272
| 1.27695
| 0.90667
| 1.8398
| 80.29
| -0.187
| 0.0138
| 0.2008
| 1,330.9464
| 0.15973
| -419.239819
| -419.230391
| -419.229446
| -419.275226
| 33.366
|
CCC1=C(NC)N=CO1
|
CCc1ocnc1NC
| false
|
CCC1CCCC1CC
|
c1cocn1
| 126.159
| 35.4277
| 1.2787
| 3
| 1
|
127,611
| 3.34555
| 1.61992
| 1.10662
| 2.3081
| 82.85
| -0.2047
| -0.0141
| 0.1905
| 1,067.0003
| 0.13879
| -380.897466
| -380.89001
| -380.889066
| -380.929845
| 28.241
|
CN1N=CC2=C1C=CC2
|
Cn1ncc2c1C=CC2
| false
|
CC1CCC2CCCC12
|
C1=Cc2[nH]ncc2C1
| 120.155
| 35.946
| 0.9894
| 2
| 0
|
90,248
| 3.74841
| 1.38702
| 1.33609
| 2.5618
| 75.43
| -0.2449
| 0.0513
| 0.2962
| 1,022.6533
| 0.160621
| -422.915793
| -422.908743
| -422.907799
| -422.946813
| 29.979
|
OC1CC23CCC2C1O3
|
OC1CC23CCC2C1O3
| true
|
CC1CC23CCC2C1C3
|
C1CC23CCC2C1O3
| 126.155
| 30.9518
| 0.2986
| 2
| 1
|
8,404
| 3.758
| 1.61554
| 1.41679
| 1.6741
| 70.95
| -0.224
| 0.0601
| 0.2841
| 952.7591
| 0.165609
| -364.979701
| -364.97177
| -364.970825
| -365.012081
| 30.31
|
CC(O)C12CN(C1)C2
|
CC(O)C12CN(C1)C2
| true
|
CC(C)C12CC(C1)C2
|
C1C2CN1C2
| 113.16
| 30.5538
| -0.3172
| 2
| 1
|
27,063
| 3.18075
| 1.13631
| 0.86884
| 5.4712
| 73.9
| -0.2117
| 0.0061
| 0.2178
| 1,279.1185
| 0.123954
| -437.94466
| -437.935968
| -437.935024
| -437.979005
| 30.862
|
CC1=C(OC=O)C=CN1
|
Cc1[nH]ccc1OC=O
| false
|
CCCC1CCCC1C
|
c1cc[nH]c1
| 125.127
| 32.2217
| 0.85832
| 2
| 1
|
117,264
| 2.73954
| 1.01412
| 0.80308
| 2.6622
| 80.53
| -0.2401
| -0.0129
| 0.2272
| 1,493.8043
| 0.18066
| -424.219622
| -424.209565
| -424.208621
| -424.256469
| 35.014
|
COCC(=O)C1CCC1
|
COCC(=O)C1CCC1
| true
|
CCCC(C)C1CCC1
|
C1CCC1
| 128.171
| 34.224
| 1.002
| 2
| 0
|
71,894
| 2.26542
| 1.76294
| 1.55813
| 0.3089
| 88.94
| -0.2459
| 0.0829
| 0.3288
| 1,051.9266
| 0.206297
| -351.133734
| -351.125255
| -351.12431
| -351.165915
| 34.542
|
CC12CC3CC(C1)C23C
|
CC12CC3CC(C1)C32C
| false
|
CC12CC3CC(C1)C32C
|
C1C2CC3CC1C23
| 122.211
| 37.045
| 2.4425
| 0
| 0
|
58,654
| 1.84182
| 1.46386
| 1.13355
| 3.1175
| 83.77
| -0.2659
| 0.0186
| 0.2845
| 1,243.0615
| 0.180964
| -383.275264
| -383.264935
| -383.263991
| -383.310288
| 37.719
|
CC(C)C1(NC1C)C#N
|
CC(C)C1(C#N)NC1C
| false
|
CCC1(C(C)C)CC1C
|
C1CN1
| 124.187
| 35.7797
| 0.89648
| 2
| 1
|
62,310
| 3.60744
| 1.49002
| 1.21009
| 4.3831
| 70.15
| -0.2549
| 0.0068
| 0.2617
| 994.4578
| 0.112555
| -416.705551
| -416.698318
| -416.697374
| -416.737082
| 28.048
|
OC1(C#N)C2C3CN2C13
|
N#CC1(O)C2C3CN2C31
| false
|
CCC1(C)C2C3CC2C31
|
C1C2C3CN2C13
| 122.127
| 28.3348
| -1.06272
| 3
| 1
|
92,132
| 2.81018
| 1.68485
| 1.49539
| 1.3777
| 79.99
| -0.2199
| 0.0819
| 0.3018
| 1,002.7894
| 0.186224
| -387.102223
| -387.095024
| -387.09408
| -387.133701
| 30.056
|
CC1CC2CC3C(O2)C13
|
CC1CC2CC3C(O2)C13
| true
|
CC1CC2CC3C(C2)C13
|
C1CC2C3CC1OC23
| 124.183
| 34.039
| 1.4297
| 1
| 0
|
99,938
| 3.65103
| 0.72721
| 0.70188
| 5.9211
| 87.23
| -0.2722
| -0.0421
| 0.23
| 1,658.5573
| 0.144161
| -401.926859
| -401.916354
| -401.91541
| -401.963091
| 36.756
|
COC(C)(C)C#CC#N
|
COC(C)(C)C#CC#N
| true
|
CCCCC(C)(C)CC
| 123.155
| 34.477
| 0.93838
| 2
| 0
|
|
30,761
| 2.78607
| 1.43739
| 1.00112
| 12.2366
| 81.04
| -0.1177
| -0.0045
| 0.1132
| 1,149.9399
| 0.135665
| -455.08104
| -455.07277
| -455.071825
| -455.113925
| 31.509
|
NC1=C(C[NH3+])OC=C1[O-]
|
Nc1c([O-])coc1C[NH3+]
| false
|
CCC1CCC(C)C1C
|
c1ccoc1
| 128.131
| 29.1585
| -1.3227
| 3
| 2
|
34,150
| 2.72723
| 1.69069
| 1.35891
| 4.5115
| 76.75
| -0.2524
| 0.0072
| 0.2595
| 979.4397
| 0.139215
| -380.830565
| -380.823718
| -380.822774
| -380.86184
| 27.361
|
N#CC12NC3C1CCC23
|
N#CC12NC3C1CCC32
| false
|
CCC12CC3C1CCC32
|
C1CC2C3NC2C13
| 120.155
| 31.4817
| 0.26038
| 2
| 1
|
13,158
| 4.3447
| 1.42422
| 1.17666
| 2.6072
| 59.51
| -0.2728
| -0.0962
| 0.1766
| 961.7501
| 0.094685
| -398.586701
| -398.57907
| -398.578126
| -398.620491
| 25.37
|
O=C(C#N)C1COC1
|
N#CC(=O)C1COC1
| false
|
CCC(C)C1CCC1
|
C1COC1
| 111.1
| 24.929
| -0.27452
| 3
| 0
|
49,443
| 3.20009
| 1.69977
| 1.4705
| 4.0069
| 68.52
| -0.228
| 0.0164
| 0.2444
| 907.8364
| 0.12612
| -437.859259
| -437.852614
| -437.85167
| -437.890409
| 26.183
|
O=CN1C2C3OCC1C23
|
O=CN1C2COC3C2C31
| false
|
CCC1C2CCC3C1C23
|
C1OC2C3NC1C32
| 125.127
| 28.709
| -0.7758
| 2
| 0
|
100,441
| 5.56903
| 0.49563
| 0.46517
| 0.9675
| 102.09
| -0.2287
| -0.0085
| 0.2202
| 2,386.8784
| 0.15531
| -385.838614
| -385.827334
| -385.82639
| -385.877686
| 37.714
|
COC(C)C#CC#CC
|
CC#CC#CC(C)OC
| false
|
CCCCCC(C)CC
| 122.167
| 37.697
| 1.048
| 1
| 0
|
|
103,398
| 2.34524
| 1.55054
| 1.40345
| 1.3517
| 76.8
| -0.2368
| 0.0033
| 0.2401
| 1,059.0184
| 0.158002
| -419.155094
| -419.146073
| -419.145129
| -419.188482
| 33.741
|
COC1(C)C2CN2C1=N
|
COC1(C)C(=N)N2CC21
| false
|
CCC1(C)C(C)C2CC21
|
N=C1CC2CN12
| 126.159
| 33.6347
| 0.06657
| 2
| 1
|
4,264
| 4.16192
| 1.86149
| 1.29656
| 5.5368
| 62.62
| -0.2492
| -0.0421
| 0.2071
| 877.5715
| 0.096237
| -398.655631
| -398.648879
| -398.647935
| -398.686791
| 24.515
|
CC1=CC(=O)N=CO1
|
Cc1cc(=O)nco1
| false
|
CC1CCCC(C)C1
|
O=c1ccocn1
| 111.1
| 27.51
| 0.34322
| 3
| 0
|
100,392
| 1.79672
| 1.3545
| 0.94776
| 2.6975
| 74.05
| -0.2697
| -0.0503
| 0.2194
| 1,310.1957
| 0.15458
| -460.198318
| -460.187819
| -460.186875
| -460.234202
| 36.533
|
CCC(C)(OC=O)C=O
|
CCC(C)(C=O)OC=O
| false
|
CCCC(C)(CC)CC
| 130.143
| 31.909
| 0.527
| 3
| 0
|
|
33,067
| 4.64567
| 0.74465
| 0.67646
| 2.6907
| 83.87
| -0.1928
| 0.048
| 0.2408
| 1,684.8079
| 0.171005
| -403.188445
| -403.178646
| -403.177702
| -403.223955
| 35.305
|
CC1=CC(CCO)=CN1
|
Cc1cc(CCO)c[nH]1
| false
|
CCCC1CCC(C)C1
|
c1cc[nH]c1
| 125.171
| 36.3195
| 0.85792
| 1
| 2
|
121,148
| 2.95446
| 0.8962
| 0.75952
| 0.1845
| 93.72
| -0.2592
| 0.0887
| 0.3479
| 1,642.1228
| 0.228701
| -352.341125
| -352.331153
| -352.330209
| -352.376456
| 37.83
|
CCCC1CCC11CC1
|
CCCC1CCC12CC2
| false
|
CCCC1CCC12CC2
|
C1CC2(C1)CC2
| 124.227
| 39.299
| 2.9767
| 0
| 0
|
23,882
| 3.50462
| 1.39984
| 1.23343
| 2.4519
| 47.54
| -0.2773
| -0.0492
| 0.2282
| 976.6195
| 0.089678
| -530.123843
| -530.115485
| -530.114541
| -530.158279
| 28.219
|
CCC(=O)C(F)(F)F
|
CCC(=O)C(F)(F)F
| true
|
CCC(C)C(C)(C)C
| 126.077
| 21.353
| 1.5278
| 1
| 0
|
|
18,524
| 5.53407
| 1.14803
| 1.07654
| 2.5805
| 68.65
| -0.2473
| 0.0799
| 0.3272
| 1,151.7601
| 0.152449
| -384.888993
| -384.880974
| -384.88003
| -384.922038
| 29.189
|
CCOC1CC2OC12
|
CCOC1CC2OC12
| true
|
CCCC1CC2CC12
|
C1CC2OC12
| 114.144
| 28.692
| 0.5626
| 2
| 0
|
70,087
| 2.2026
| 1.86353
| 1.46298
| 1.2929
| 75.9
| -0.2237
| 0.0084
| 0.2321
| 995.3692
| 0.158127
| -423.019593
| -423.010999
| -423.010054
| -423.05197
| 34.416
|
CC1(O)C=CC2CC12O
|
CC1(O)C=CC2CC21O
| false
|
CC1(C)CCC2CC21C
|
C1=CC2CC2C1
| 126.155
| 32.8206
| 0.0582
| 2
| 2
|
56,660
| 2.03342
| 1.47303
| 1.1651
| 4.4244
| 71.65
| -0.2379
| 0.0247
| 0.2626
| 1,138.2318
| 0.147184
| -435.239954
| -435.230145
| -435.2292
| -435.274606
| 36.207
|
NC(C#N)C1(N)CC1O
|
N#CC(N)C1(N)CC1O
| false
|
CCC(C)C1(C)CC1C
|
C1CC1
| 127.147
| 31.1306
| -1.70062
| 4
| 3
|
125,306
| 3.11408
| 1.8097
| 1.16096
| 3.3767
| 76.53
| -0.2301
| -0.0203
| 0.2098
| 1,011.2739
| 0.127164
| -396.972267
| -396.965181
| -396.964237
| -397.003734
| 27.1
|
CC1=CCC2=NC=NN12
|
CC1=CCc2ncnn21
| false
|
CC1CCC2CCCC12
|
C1=Cn2ncnc2C1
| 121.143
| 33.673
| 0.695
| 3
| 0
|
53,132
| 3.75431
| 1.03064
| 0.91422
| 1.6893
| 85.51
| -0.2203
| 0.0396
| 0.26
| 1,330.2718
| 0.146803
| -364.690063
| -364.681526
| -364.680582
| -364.726973
| 31.503
|
CC#CC1C2C3CN3C12
|
CC#CC1C2C3CN3C12
| true
|
CCCC1C2C3CC3C12
|
C1C2C1N1CC21
| 119.167
| 34.712
| 0.3221
| 1
| 0
|
74,908
| 2.87113
| 1.57666
| 1.1276
| 1.2064
| 74.6
| -0.2276
| 0.022
| 0.2496
| 1,093.8472
| 0.148315
| -439.075449
| -439.067463
| -439.066519
| -439.108039
| 30.497
|
CC1=NC2CC2OCO1
|
CC1=NC2CC2OCO1
| true
|
CC1CCCC2CC2C1
|
C1=NC2CC2OCO1
| 127.143
| 32.339
| 0.55
| 3
| 0
|
53,058
| 5.10757
| 0.72268
| 0.66163
| 1.9223
| 93.76
| -0.22
| -0.016
| 0.2041
| 1,742.0953
| 0.157578
| -385.883524
| -385.873701
| -385.872757
| -385.92021
| 34.282
|
CC#CC1=CC(C)OC1
|
CC#CC1=CC(C)OC1
| true
|
CCCC1CCC(C)C1
|
C1=CCOC1
| 122.167
| 36.947
| 1.3548
| 1
| 0
|
118,983
| 3.40782
| 0.8994
| 0.87853
| 1.5671
| 87.75
| -0.2474
| 0.0157
| 0.2631
| 1,499.3839
| 0.205215
| -388.311599
| -388.301687
| -388.300743
| -388.34675
| 37.355
|
CCCC1(O)CCC=C1
|
CCCC1(O)C=CCC1
| false
|
CCCC1(C)CCCC1
|
C1=CCCC1
| 126.199
| 38.2318
| 1.8676
| 1
| 1
|
24,465
| 3.95223
| 1.66851
| 1.17321
| 5.0927
| 85.02
| -0.1953
| -0.0319
| 0.1634
| 974.0713
| 0.118218
| -379.743931
| -379.737899
| -379.736955
| -379.774089
| 25.029
|
N1C=CC2=CC=NC2=C1
|
c1cc2cc[nH]cc-2n1
| false
|
C1CCC2CCCC2C1
|
c1cc2cc[nH]cc-2n1
| 118.139
| 35.2097
| 1.5145
| 1
| 1
|
27,050
| 3.01965
| 1.21025
| 0.93687
| 2.2517
| 76.35
| -0.218
| -0.0221
| 0.1959
| 1,228.0687
| 0.134756
| -421.872116
| -421.86331
| -421.862365
| -421.9067
| 31.2
|
CC1=C(CC=O)C=CO1
|
Cc1occc1CC=O
| false
|
CCCC1CCCC1C
|
c1ccoc1
| 124.139
| 33.213
| 1.32942
| 2
| 0
|
62,722
| 2.4471
| 2.07099
| 1.62851
| 1.4178
| 78.48
| -0.2156
| 0.0004
| 0.2161
| 919.6047
| 0.159569
| -385.875081
| -385.86745
| -385.866506
| -385.906265
| 32.105
|
CC1(O)C2C=CC1C=C2
|
CC1(O)C2C=CC1C=C2
| true
|
CC1(C)C2CCC1CC2
|
C1=CC2C=CC1C2
| 122.167
| 35.8838
| 1.1094
| 1
| 1
|
91,365
| 2.57894
| 1.62287
| 1.35527
| 2.3557
| 77.07
| -0.2449
| 0.0886
| 0.3335
| 1,065.2119
| 0.184183
| -424.24708
| -424.23907
| -424.238126
| -424.279209
| 32.169
|
CC1OC2CC1C(C)O2
|
CC1OC2CC1C(C)O2
| true
|
CC1CC2CC(C)C1C2
|
C1OC2CC1CO2
| 128.171
| 32.989
| 1.1562
| 2
| 0
|
51,786
| 4.25164
| 0.96734
| 0.86418
| 4.4589
| 78.37
| -0.2402
| 0.029
| 0.2692
| 1,358.4084
| 0.161078
| -419.188743
| -419.180515
| -419.179571
| -419.22265
| 30.798
|
N=COC1CCC2NC12
|
N=COC1CCC2NC21
| false
|
CCCC1CCC2CC12
|
C1CC2NC2C1
| 126.159
| 33.6024
| 0.11287
| 3
| 2
|
132,444
| 3.19431
| 1.39873
| 0.97337
| 6.0158
| 68.15
| -0.2065
| -0.0424
| 0.1641
| 1,090.1572
| 0.088773
| -497.90625
| -497.898764
| -497.897819
| -497.938145
| 28.569
|
NC1=CC=C(F)C(=O)O1
|
Nc1ccc(F)c(=O)o1
| false
|
CC1CCC(C)C(C)C1
|
O=c1cccco1
| 129.09
| 29.3484
| 0.3611
| 3
| 1
|
77,713
| 2.8397
| 1.62531
| 1.52322
| 1.8335
| 79.52
| -0.2205
| 0.0082
| 0.2286
| 987.4346
| 0.160303
| -385.841491
| -385.83398
| -385.833036
| -385.872928
| 30.344
|
CC1C23COC12C=CC3
|
CC1C23CC=CC12OC3
| false
|
CC1C23CCCC12CC3
|
C1=CC23CC2(C1)CO3
| 122.167
| 34.037
| 1.3514
| 1
| 0
|
60,867
| 2.04525
| 1.27993
| 1.13967
| 2.5382
| 82.12
| -0.2383
| -0.0208
| 0.2174
| 1,220.2478
| 0.155558
| -385.855446
| -385.845462
| -385.844517
| -385.890865
| 36.295
|
CC(C=O)C1(CC1)C#C
|
C#CC1(C(C)C=O)CC1
| false
|
CCC(C)C1(CC)CC1
|
C1CC1
| 122.167
| 35.728
| 1.2348
| 1
| 0
|
7,835
| 4.00249
| 1.05715
| 0.93256
| 1.6057
| 79.16
| -0.2566
| 0.0834
| 0.34
| 1,351.1538
| 0.198082
| -350.199869
| -350.190059
| -350.189115
| -350.234985
| 35.589
|
CC(C)CC1OC1C
|
CC(C)CC1OC1C
| true
|
CC(C)CC1CC1C
|
C1CO1
| 114.188
| 33.79
| 1.8198
| 1
| 0
|
88,073
| 3.16023
| 1.25864
| 1.17545
| 1.5152
| 81.93
| -0.2239
| 0.0872
| 0.311
| 1,170.2204
| 0.183153
| -387.064072
| -387.055779
| -387.054835
| -387.096731
| 32.855
|
CC1CC11COC2CC12
|
CC1CC12COC1CC12
| false
|
CC1CC12CCC1CC12
|
C1C2OCC3(CC3)C12
| 124.183
| 34.061
| 1.4313
| 1
| 0
|
111,099
| 2.71371
| 1.28111
| 1.06622
| 2.1277
| 78.51
| -0.2339
| 0.0726
| 0.3065
| 1,218.676
| 0.18314
| -424.197176
| -424.188564
| -424.18762
| -424.230415
| 33.478
|
CC1OC2CC1C2CO
|
CC1OC2CC1C2CO
| true
|
CCC1C2CC(C)C1C2
|
C1OC2CC1C2
| 128.171
| 33.0178
| 0.4021
| 2
| 1
|
115,144
| 2.98649
| 1.10024
| 0.88488
| 3.1628
| 78.13
| -0.2333
| -0.0139
| 0.2194
| 1,338.4579
| 0.18213
| -424.258983
| -424.249487
| -424.248543
| -424.293455
| 35.396
|
CC1C(CO)CCC1=O
|
CC1C(=O)CCC1CO
| false
|
CCC1CCC(C)C1C
|
O=C1CCCC1
| 128.171
| 33.9808
| 0.5939
| 2
| 1
|
4,568
| 5.7343
| 1.52051
| 1.21995
| 2.0337
| 74.17
| -0.2398
| -0.0329
| 0.2069
| 991.6866
| 0.131169
| -342.855663
| -342.847735
| -342.846791
| -342.891086
| 27.435
|
CC1=CN=C(C)N=C1
|
Cc1cnc(C)nc1
| false
|
CC1CCC(C)CC1
|
c1cncnc1
| 108.144
| 31.506
| 1.09344
| 2
| 0
|
7,684
| 4.10657
| 1.64017
| 1.54095
| 4.3687
| 61.74
| -0.2398
| 0.0077
| 0.2475
| 856.1513
| 0.117778
| -399.786707
| -399.779249
| -399.778305
| -399.817986
| 28.542
|
CC1(O)C2NC(=O)C12
|
CC1(O)C2NC(=O)C21
| false
|
CC1CC2C1C2(C)C
|
O=C1NC2CC12
| 113.116
| 26.0445
| -1.1344
| 2
| 2
|
10,718
| 2.53918
| 2.18851
| 1.35949
| 6.1164
| 64.49
| -0.2502
| 0.0287
| 0.2789
| 923.1943
| 0.143464
| -401.025499
| -401.017714
| -401.01677
| -401.057573
| 29.475
|
[NH3+]CC1(CC1)C([O-])=O
|
[NH3+]CC1(C(=O)[O-])CC1
| false
|
CCC1(C(C)C)CC1
|
C1CC1
| 115.132
| 24.4291
| -2.2416
| 2
| 1
|
37,356
| 2.41417
| 1.85898
| 1.77562
| 1.3412
| 79.02
| -0.2374
| 0.0764
| 0.3137
| 945.0633
| 0.187178
| -387.084727
| -387.077795
| -387.076851
| -387.115701
| 29.42
|
C1C2C1C1CCCC2O1
|
C1CC2OC(C1)C1CC21
| false
|
C1CC2CC(C1)C1CC21
|
C1CC2OC(C1)C1CC21
| 124.183
| 34.109
| 1.5738
| 1
| 0
|
57,836
| 3.00758
| 1.1441
| 0.91483
| 2.6602
| 76.17
| -0.2472
| -0.0808
| 0.1664
| 1,279.3915
| 0.120738
| -437.877809
| -437.867588
| -437.866644
| -437.914058
| 34.512
|
CN(C)C(=O)C(=O)C#C
|
C#CC(=O)C(=O)N(C)C
| false
|
CCC(C)C(C)C(C)C
| 125.127
| 32.534
| -0.7231
| 2
| 0
|
|
58,468
| 2.2977
| 1.20946
| 1.08935
| 1.3208
| 89.1
| -0.244
| 0.0714
| 0.3153
| 1,327.6947
| 0.225395
| -389.48963
| -389.478329
| -389.477385
| -389.524989
| 43.069
|
CC(C)C1(C)CC1(C)O
|
CC(C)C1(C)CC1(C)O
| true
|
CC(C)C1(C)CC1(C)C
|
C1CC1
| 128.215
| 38.1858
| 1.8034
| 1
| 1
|
122,359
| 3.09823
| 0.90763
| 0.79842
| 0.7874
| 87.57
| -0.2098
| 0.0894
| 0.2993
| 1,577.1093
| 0.215091
| -405.50871
| -405.497697
| -405.496753
| -405.545229
| 39.44
|
COCCN1C(C)C1C
|
COCCN1C(C)C1C
| true
|
CCCCC1C(C)C1C
|
C1CN1
| 129.203
| 37.506
| 0.7254
| 2
| 0
|
4,354
| 3.79223
| 1.96544
| 1.30571
| 3.132
| 71.21
| -0.2321
| -0.0153
| 0.2168
| 905.9927
| 0.120918
| -358.920358
| -358.913004
| -358.91206
| -358.952538
| 27.235
|
CC1=NC=CC(N)=N1
|
Cc1nccc(N)n1
| false
|
CC1CCCC(C)C1
|
c1cncnc1
| 109.132
| 31.1814
| 0.36722
| 3
| 1
|
26,083
| 3.32697
| 1.2038
| 0.99737
| 3.9242
| 79.18
| -0.2226
| 0.0253
| 0.2479
| 1,199.0906
| 0.136224
| -380.868082
| -380.859575
| -380.858631
| -380.901938
| 31.46
|
CC(C#C)N1C=CN=C1
|
C#CC(C)n1ccnc1
| false
|
CCC(C)C1CCCC1
|
c1c[nH]cn1
| 120.155
| 35.771
| 1.0773
| 2
| 0
|
32,393
| 6.84524
| 0.87363
| 0.77861
| 5.6085
| 74.65
| -0.2361
| -0.0443
| 0.1917
| 1,373.2333
| 0.101215
| -436.710506
| -436.702585
| -436.701641
| -436.743337
| 28.45
|
COC1=COC(=C1)C#N
|
COc1coc(C#N)c1
| false
|
CCC1CCC(CC)C1
|
c1ccoc1
| 123.111
| 29.975
| 1.15988
| 3
| 0
|
18,107
| 3.38535
| 2.16201
| 1.65583
| 0.1489
| 78.43
| -0.2337
| 0.0313
| 0.265
| 861.7542
| 0.18112
| -311.902658
| -311.895969
| -311.895025
| -311.933656
| 27.163
|
C1CC2CC=CC2C1
|
C1=CC2CCCC2C1
| false
|
C1CC2CCCC2C1
|
C1=CC2CCCC2C1
| 108.184
| 34.588
| 2.3626
| 0
| 0
|
53,599
| 5.08312
| 0.72903
| 0.68819
| 1.887
| 83.76
| -0.2379
| 0.0619
| 0.2999
| 1,669.1365
| 0.157595
| -385.827423
| -385.818041
| -385.817097
| -385.865317
| 33.184
|
CC#CCC1CC2OC12
|
CC#CCC1CC2OC12
| true
|
CCCCC1CC2CC12
|
C1CC2OC12
| 122.167
| 34.835
| 1.1871
| 1
| 0
|
28,586
| 4.75218
| 1.01581
| 0.87929
| 0.7545
| 81.72
| -0.1673
| 0.0578
| 0.2251
| 1,320.4149
| 0.14946
| -398.123912
| -398.115413
| -398.114469
| -398.15737
| 32.144
|
NC1=CC=C(N1)N1CC1
|
Nc1ccc(N2CC2)[nH]1
| false
|
CC1CCC(C2CC2)C1
|
c1c[nH]c(N2CC2)c1
| 123.159
| 37.4181
| 0.4169
| 2
| 2
|
18,597
| 3.25392
| 2.02791
| 1.68048
| 1.6034
| 73.69
| -0.2394
| 0.0833
| 0.3227
| 879.3338
| 0.179259
| -349.013868
| -349.006631
| -349.005686
| -349.045026
| 28.784
|
CC1OC2CCCC12
|
CC1OC2CCCC12
| true
|
CC1CC2CCCC12
|
C1CC2COC2C1
| 112.172
| 31.676
| 1.5738
| 1
| 0
|
18,429
| 3.35417
| 2.07149
| 1.73804
| 4.5462
| 58.57
| -0.2495
| -0.0486
| 0.2009
| 765.7881
| 0.09533
| -398.591446
| -398.584707
| -398.583763
| -398.622752
| 24.498
|
O=CC1C2NC(=O)C12
|
O=CC1C2NC(=O)C12
| true
|
CCC1C2CC(C)C12
|
O=C1NC2CC12
| 111.1
| 24.9747
| -1.0703
| 2
| 1
|
118,686
| 2.10846
| 0.99856
| 0.93487
| 1.3763
| 89.45
| -0.2405
| 0.0744
| 0.3149
| 1,521.2839
| 0.226039
| -389.488665
| -389.47716
| -389.476216
| -389.525182
| 42.196
|
CCCC1(O)C(C)C1C
|
CCCC1(O)C(C)C1C
| true
|
CCCC1(C)C(C)C1C
|
C1CC1
| 128.215
| 38.1858
| 1.8034
| 1
| 1
|
24,481
| 4.13806
| 1.67169
| 1.19068
| 3.9533
| 75.17
| -0.2157
| -0.0741
| 0.1415
| 930.1322
| 0.092917
| -415.64179
| -415.635914
| -415.63497
| -415.671995
| 23.328
|
O1C=NC2=CN=CC2=C1
|
c1nc2cncc-2co1
| false
|
C1CCC2CCCC2C1
|
c1nc2cncc-2co1
| 120.111
| 30.92
| 1.1744
| 3
| 0
|
24,075
| 7.26218
| 0.78119
| 0.71002
| 4.4201
| 73.04
| -0.2092
| 0.0171
| 0.2263
| 1,479.8189
| 0.114892
| -413.028455
| -413.020317
| -413.019373
| -413.062252
| 29.149
|
N#CCNC1=NC=CN1
|
N#CCNc1ncc[nH]1
| false
|
CCCCC1CCCC1
|
c1c[nH]cn1
| 122.131
| 32.6904
| 0.34518
| 3
| 2
|
67,860
| 2.54317
| 1.6081
| 1.35361
| 2.8502
| 80.94
| -0.2265
| -0.0203
| 0.2063
| 1,040.0992
| 0.15929
| -385.919637
| -385.911488
| -385.910544
| -385.952225
| 31.62
|
CC12C=CCC1CC2=O
|
CC12C=CCC1CC2=O
| true
|
CC1CC2CCCC12C
|
O=C1CC2CC=CC12
| 122.167
| 34.978
| 1.5416
| 1
| 0
|
2,282
| 8.1579
| 1.38315
| 1.26283
| 2.9381
| 62.21
| -0.2278
| -0.0238
| 0.204
| 935.2086
| 0.136017
| -325.754109
| -325.74684
| -325.745896
| -325.786187
| 25.312
|
O=CCN1CCC1
|
O=CCN1CCC1
| true
|
CCCC1CCC1
|
C1CNC1
| 99.133
| 27.121
| -0.109
| 2
| 0
|
21,036
| 3.92391
| 1.84723
| 1.27609
| 2.1484
| 66.2
| -0.2046
| 0.0119
| 0.2165
| 933.8293
| 0.11863
| -396.003053
| -395.994976
| -395.994032
| -396.036209
| 28.073
|
CN1N=C(C)OC1=N
|
Cc1nn(C)c(=N)o1
| false
|
CC1CC(C)C(C)C1
|
N=c1[nH]nco1
| 113.12
| 26.0657
| -0.19901
| 4
| 1
|
81,358
| 2.56991
| 1.45841
| 1.35648
| 1.2696
| 70.17
| -0.247
| 0.0532
| 0.3002
| 1,041.7625
| 0.160414
| -460.137631
| -460.129515
| -460.128571
| -460.169809
| 32.569
|
OC1C2CC1C(O)C2O
|
OC1C(O)C2CC1C2O
| false
|
CC1C(C)C2CC1C2C
|
C1CC2CC1C2
| 130.143
| 29.6174
| -1.2812
| 3
| 3
|
106,672
| 2.62592
| 1.25537
| 1.00815
| 2.2732
| 72.24
| -0.2277
| 0.0548
| 0.2825
| 1,235.0171
| 0.156793
| -460.112887
| -460.10343
| -460.102486
| -460.147177
| 35.278
|
CC1OC2(CO)CC12O
|
CC1OC2(CO)CC12O
| true
|
CCC12CC(C)C1(C)C2
|
C1OC2CC12
| 130.143
| 29.9306
| -0.729
| 3
| 2
|
72,003
| 2.67898
| 1.6607
| 1.20655
| 4.7902
| 74.67
| -0.2394
| -0.0261
| 0.2132
| 1,038.9593
| 0.134427
| -421.770138
| -421.762305
| -421.761361
| -421.802378
| 30.039
|
CC12CC3OC1(C=O)C23
|
CC12CC3OC1(C=O)C32
| false
|
CCC12CC3CC1(C)C32
|
C1C2OC3C1C23
| 124.139
| 29.882
| 0.3627
| 2
| 0
|
41,826
| 2.31724
| 1.94664
| 1.43026
| 1.0732
| 76.88
| -0.2446
| 0.0777
| 0.3223
| 1,007.1465
| 0.186384
| -424.249
| -424.241546
| -424.240602
| -424.28088
| 30.08
|
C1OC2CCCCC1O2
|
C1CCC2OCC(C1)O2
| false
|
C1CCC2CCC(C1)C2
|
C1CCC2OCC(C1)O2
| 128.171
| 33.081
| 1.3019
| 2
| 0
|
103,189
| 3.17838
| 1.38647
| 1.29232
| 1.2202
| 77.39
| -0.2387
| 0.0702
| 0.3089
| 1,071.3806
| 0.171377
| -403.083727
| -403.075415
| -403.074471
| -403.116224
| 32.583
|
CC1(CO)C2C3CC1N23
|
CC1(CO)C2CC3C1N32
| false
|
CCC1(C)C2CC3C2C31
|
C1C2CC3C1N23
| 125.171
| 33.0128
| -0.1763
| 2
| 1
|
133,102
| 2.79081
| 1.44368
| 1.02515
| 2.9081
| 77.73
| -0.2498
| -0.0258
| 0.224
| 1,154.613
| 0.137069
| -426.050028
| -426.042166
| -426.041221
| -426.082763
| 29.617
|
CCC1=CC=CN=C1F
|
CCc1cccnc1F
| false
|
CCC1CCCCC1C
|
c1ccncc1
| 125.146
| 33.573
| 1.7831
| 1
| 0
|
109,731
| 1.9365
| 1.53953
| 1.02991
| 4.1046
| 75.65
| -0.2316
| 0.0342
| 0.2658
| 1,218.7322
| 0.170604
| -440.303153
| -440.293365
| -440.292421
| -440.337906
| 36.381
|
CC1C(CO)C1C(N)=O
|
CC1C(CO)C1C(N)=O
| true
|
CCC1C(C)C1C(C)C
|
C1CC1
| 129.159
| 32.4242
| -0.6539
| 2
| 2
|
88,051
| 2.42127
| 1.35756
| 1.09657
| 5.1497
| 73.37
| -0.2276
| 0.0253
| 0.2529
| 1,147.6251
| 0.13568
| -417.965303
| -417.956662
| -417.955717
| -417.999066
| 31.928
|
OC1CC11NCC1C#N
|
N#CC1CNC12CC2O
| false
|
CCC1CCC12CC2C
|
C1CC2(CC2)N1
| 124.143
| 30.4605
| -0.76722
| 3
| 2
|
114,077
| 3.32474
| 1.1521
| 1.03595
| 0.4905
| 78.24
| -0.2408
| 0.0786
| 0.3194
| 1,245.0273
| 0.182751
| -424.210426
| -424.201727
| -424.200783
| -424.243535
| 33.951
|
CC12CC(O1)C(CO)C2
|
CC12CC(CO)C(C1)O2
| false
|
CCC1CC2(C)CC1C2
|
C1CC2CC1O2
| 128.171
| 33.0878
| 0.5462
| 2
| 1
|
47,770
| 2.01471
| 1.65446
| 1.22917
| 2.3149
| 77.6
| -0.2168
| -0.0254
| 0.1914
| 1,092.1305
| 0.148367
| -401.931184
| -401.922712
| -401.921768
| -401.964383
| 32.23
|
O=C1CNCCC1C#C
|
C#CC1CCNCC1=O
| false
|
CCC1CCCCC1C
|
O=C1CCCNC1
| 123.155
| 34.8167
| -0.2018
| 2
| 1
|
128,103
| 1.94064
| 1.80153
| 0.99794
| 1.333
| 75.23
| -0.2109
| 0.0322
| 0.243
| 1,192.4477
| 0.148252
| -435.282516
| -435.273018
| -435.272074
| -435.317108
| 34.224
|
CNC1=C(C)NN=C1O
|
CNc1c(O)n[nH]c1C
| false
|
CCC1C(C)CCC1C
|
c1cn[nH]c1
| 127.147
| 34.5362
| 0.46542
| 3
| 3
|
123,328
| 4.26566
| 1.22222
| 1.03867
| 2.4661
| 78.4
| -0.2425
| 0.0213
| 0.2638
| 1,118.5952
| 0.114156
| -379.614828
| -379.60748
| -379.606536
| -379.647113
| 27.62
|
C#CC1CN2N=CC=C12
|
C#CC1Cn2nccc21
| false
|
CCC1CC2CCCC12
|
c1cc2n(n1)CC2
| 118.139
| 33.801
| 0.6135
| 2
| 0
|
131,943
| 2.81157
| 1.66665
| 1.05323
| 4.7537
| 75.35
| -0.2437
| -0.0719
| 0.1718
| 1,062.1159
| 0.113642
| -453.902298
| -453.89464
| -453.893696
| -453.934848
| 28.138
|
CN1C=CC=C1N(=O)=O
|
Cn1cccc1[N+](=O)[O-]
| false
|
CC(C)C1CCCC1C
|
c1cc[nH]c1
| 126.115
| 32.0674
| 0.9333
| 3
| 0
|
79,964
| 1.83008
| 1.73191
| 1.54937
| 1.3401
| 83.09
| -0.2227
| 0.0182
| 0.2409
| 1,073.3724
| 0.18192
| -387.086876
| -387.077856
| -387.076912
| -387.119669
| 35.575
|
CC1C2C=CC(C)C12O
|
CC1C=CC2C(C)C12O
| false
|
CC1CCC2C(C)C12C
|
C1=CC2CC2C1
| 124.183
| 35.9078
| 1.1893
| 1
| 1
|
36,763
| 6.87057
| 0.45629
| 0.43128
| 4.5868
| 85.06
| -0.2961
| -0.0504
| 0.2457
| 2,299.5791
| 0.112011
| -379.678937
| -379.669533
| -379.668589
| -379.714737
| 31.731
|
N#CCCCC#CC#N
|
N#CC#CCCCC#N
| false
|
CCCCCCCCC
| 118.139
| 32.853
| 1.20726
| 2
| 0
|
|
19,132
| 3.31419
| 1.77776
| 1.3455
| 2.9201
| 69.39
| -0.2686
| 0.0157
| 0.2842
| 928.3706
| 0.131422
| -342.756659
| -342.74915
| -342.748206
| -342.788616
| 28.011
|
N#CC1(CN1)C1CC1
|
N#CC1(C2CC2)CN1
| false
|
CCC1(C2CC2)CC1
|
C1CC1C1CN1
| 108.144
| 29.0707
| 0.26198
| 2
| 1
|
10,983
| 2.62497
| 2.27184
| 1.86446
| 1.4695
| 73.73
| -0.2475
| 0.0671
| 0.3146
| 854.9154
| 0.178514
| -349.004578
| -348.996991
| -348.996047
| -349.035709
| 30.559
|
CC12CC(CC1)C2O
|
CC12CCC(C1)C2O
| false
|
CC1C2CCC1(C)C2
|
C1CC2CC1C2
| 112.172
| 31.4548
| 1.1673
| 1
| 1
|
61,348
| 3.18888
| 0.93633
| 0.80256
| 3.0251
| 75.42
| -0.2815
| -0.0581
| 0.2234
| 1,399.0156
| 0.109904
| -416.781034
| -416.771618
| -416.770674
| -416.8159
| 33.242
|
CC(OC(=N)C#N)C#C
|
C#CC(C)OC(=N)C#N
| false
|
CCC(C)CC(C)CC
| 122.127
| 32.7197
| 0.52555
| 3
| 1
|
|
37,816
| 3.09921
| 1.94808
| 1.74662
| 2.2264
| 80.71
| -0.2175
| -0.0016
| 0.2159
| 866.0089
| 0.149866
| -364.695217
| -364.688936
| -364.687992
| -364.725328
| 27.12
|
C1C2N3CC22CC=CC132
|
C1=CC23CC4N2CC43C1
| false
|
C1CC23CC4C2CC43C1
|
C1=CC23CC4N2CC43C1
| 119.167
| 34.032
| 0.773
| 1
| 0
|
16,303
| 3.54505
| 1.69811
| 1.40273
| 3.8306
| 69.53
| -0.2439
| -0.0403
| 0.2035
| 931.7016
| 0.141422
| -363.827027
| -363.819278
| -363.818334
| -363.859045
| 28.652
|
CC1CN2CC12C=O
|
CC1CN2CC12C=O
| true
|
CCC12CC1CC2C
|
C1CN2CC12
| 111.144
| 29.532
| -0.1106
| 2
| 0
|
130,629
| 5.0847
| 1.29401
| 1.03813
| 0.9859
| 65.47
| -0.2292
| -0.0202
| 0.209
| 1,036.9035
| 0.091237
| -452.767904
| -452.761299
| -452.760355
| -452.799044
| 25.241
|
O=C1CC2=C(N1)ON=C2
|
O=C1Cc2cnoc2N1
| false
|
CC1CC2CCCC2C1
|
O=C1Cc2cnoc2N1
| 124.099
| 28.8367
| 0.1692
| 3
| 1
|
42,031
| 3.11068
| 1.43838
| 1.05302
| 1.5392
| 77.94
| -0.246
| 0.0816
| 0.3275
| 1,162.0836
| 0.186111
| -424.246678
| -424.239036
| -424.238091
| -424.278986
| 30.296
|
C1OC2CCCCC2O1
|
C1CCC2OCOC2C1
| false
|
C1CCC2CCCC2C1
|
C1CCC2OCOC2C1
| 128.171
| 33.081
| 1.3019
| 2
| 0
|
55,665
| 2.09997
| 1.12864
| 0.85983
| 3.7098
| 67.25
| -0.2733
| -0.0504
| 0.2229
| 1,330.5042
| 0.110293
| -454.000173
| -453.990485
| -453.989541
| -454.036446
| 32.772
|
NC(=O)CC(C=O)C#N
|
N#CC(C=O)CC(N)=O
| false
|
CCC(CC)CC(C)C
| 126.115
| 28.9784
| -0.79952
| 3
| 1
|
|
125,144
| 3.24564
| 1.12323
| 0.8389
| 4.2734
| 83.27
| -0.204
| -0.0229
| 0.1812
| 1,323.278
| 0.124257
| -434.081056
| -434.072114
| -434.07117
| -434.115249
| 31.568
|
CC1=C(ON=C1)N=CN
|
Cc1cnoc1N=CN
| false
|
CCCC1CCCC1C
|
c1cnoc1
| 125.131
| 33.5794
| 0.60152
| 3
| 1
|
97,909
| 3.49785
| 0.60912
| 0.58417
| 4.0229
| 86.72
| -0.2452
| 0.0259
| 0.2711
| 1,995.8846
| 0.168913
| -403.14968
| -403.138797
| -403.137852
| -403.188667
| 36.806
|
CCC#CCN(C)C=O
|
CCC#CCN(C)C=O
| true
|
CCCCCC(C)CC
| 125.171
| 36.761
| 0.488
| 1
| 0
|
|
2,426
| 4.2257
| 3.47868
| 2.51903
| 1.3274
| 60.97
| -0.2545
| 0.0802
| 0.3347
| 587.7217
| 0.125875
| -308.44089
| -308.435265
| -308.43432
| -308.46981
| 22.903
|
OC12CC3C1CC23
|
OC12CC3C1CC32
| false
|
CC12CC3C1CC32
|
C1C2C3CC2C13
| 96.129
| 24.6538
| 0.3871
| 1
| 1
|
123,281
| 10.16152
| 0.69925
| 0.65423
| 2.1607
| 88.09
| -0.2653
| -0.086
| 0.1793
| 1,558.6746
| 0.065494
| -414.34819
| -414.340828
| -414.339883
| -414.380748
| 26.143
|
C#CC#CC1=NC=NO1
|
C#CC#Cc1ncno1
| false
|
CCCCC1CCCC1
|
c1ncon1
| 118.095
| 30.009
| 0.0543
| 3
| 0
|
48,679
| 3.54436
| 1.19386
| 1.08218
| 0.8219
| 67.06
| -0.258
| -0.062
| 0.196
| 1,106.372
| 0.111469
| -457.78106
| -457.773356
| -457.772412
| -457.813669
| 28.448
|
O=CC12CCC(=O)C1O2
|
O=CC12CCC(=O)C1O2
| true
|
CCC12CCC(C)C1C2
|
O=C1CCC2OC12
| 126.111
| 27.909
| -0.3142
| 3
| 0
|
61,990
| 3.80805
| 0.76004
| 0.66731
| 2.0245
| 78.93
| -0.2681
| 0.0135
| 0.2816
| 1,681.2002
| 0.155255
| -423.036717
| -423.025974
| -423.02503
| -423.07417
| 37.082
|
CC(COC(C)=O)C#C
|
C#CC(C)COC(C)=O
| false
|
CCC(C)CCC(C)C
| 126.155
| 34.63
| 0.8188
| 2
| 0
|
|
88,632
| 3.62249
| 1.0616
| 0.98354
| 1.663
| 75.43
| -0.2304
| 0.0756
| 0.306
| 1,254.779
| 0.1591
| -422.950543
| -422.942326
| -422.941382
| -422.984098
| 31.551
|
OC1CC1C1C2COC12
|
OC1CC1C1C2COC21
| false
|
CC1CC1C1C2CCC21
|
C1CC1C1C2COC21
| 126.155
| 30.8338
| 0.012
| 2
| 1
|
65,701
| 5.05664
| 0.81607
| 0.77146
| 2.6282
| 76.96
| -0.2512
| -0.0316
| 0.2196
| 1,450.2549
| 0.131158
| -421.782281
| -421.772526
| -421.771582
| -421.817622
| 34.602
|
CC1(CC=O)OC1C#C
|
C#CC1OC1(C)CC=O
| false
|
CCCC1(C)CC1CC
|
C1CO1
| 124.139
| 32.792
| 0.3661
| 2
| 0
|
63,155
| 2.3684
| 1.68706
| 1.33987
| 2.5698
| 68.38
| -0.2321
| -0.042
| 0.1901
| 1,008.5967
| 0.134157
| -458.931238
| -458.922735
| -458.921791
| -458.964446
| 31.629
|
CC1(O)C2COC2C1=O
|
CC1(O)C(=O)C2OCC21
| false
|
CC1C2CCC2C1(C)C
|
O=C1CC2COC12
| 128.127
| 28.8608
| -0.6649
| 3
| 1
|
126,552
| 4.72995
| 0.79096
| 0.72198
| 0.4088
| 83.26
| -0.2448
| 0.0032
| 0.2479
| 1,641.601
| 0.171679
| -399.350499
| -399.340823
| -399.339879
| -399.38803
| 33.282
|
CCCC1=NN(C)N=C1
|
CCCc1cnn(C)n1
| false
|
CCCC1CCC(C)C1
|
c1cn[nH]n1
| 125.175
| 34.998
| 0.7676
| 3
| 0
|
65,747
| 3.07586
| 1.04385
| 0.98923
| 2.1914
| 70.08
| -0.2512
| -0.0445
| 0.2067
| 1,245.6201
| 0.131819
| -458.969476
| -458.959976
| -458.959032
| -459.005044
| 32.912
|
CC1(CC=O)OCC1=O
|
CC1(CC=O)OCC1=O
| true
|
CCCC1(C)CCC1C
|
O=C1COC1
| 128.127
| 30.045
| -0.0666
| 3
| 0
|
84,520
| 2.79965
| 1.72698
| 1.24805
| 1.3175
| 84.94
| -0.2144
| -0.0203
| 0.1941
| 1,039.1018
| 0.161159
| -385.901528
| -385.893928
| -385.892984
| -385.933436
| 29.986
|
CC1C=CC2=CCOC12
|
CC1C=CC2=CCOC21
| false
|
CC1CCC2CCCC12
|
C1=CC2=CCOC2C1
| 122.167
| 36.127
| 1.5175
| 1
| 0
|
111,752
| 2.60161
| 1.23688
| 1.0235
| 2.4084
| 79.8
| -0.2293
| 0.0736
| 0.3029
| 1,291.7848
| 0.180638
| -424.172288
| -424.162667
| -424.161722
| -424.207037
| 35.024
|
CCC12OCC1C2OC
|
CCC12OCC1C2OC
| true
|
CCC1C2CCC12CC
|
C1OC2CC12
| 128.171
| 33.261
| 0.8102
| 2
| 0
|
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