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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
52,967
| 5.39189
| 0.78167
| 0.74164
| 1.4682
| 91.85
| -0.2205
| 0.031
| 0.2514
| 1,622.0631
| 0.169529
| -365.950969
| -365.941311
| -365.940366
| -365.98693
| 35.033
|
CC#CC12CN1C(C)C2
|
CC#CC12CC(C)N1C2
| false
|
CCCC12CC(C)C1C2
|
C1CN2CC12
| 121.183
| 36.966
| 0.8563
| 1
| 0
|
29,777
| 2.39705
| 1.51709
| 0.94591
| 0.9837
| 85.28
| -0.1661
| 0.0588
| 0.2249
| 1,259.6681
| 0.170947
| -399.358163
| -399.347685
| -399.346741
| -399.39353
| 37.655
|
CN1C=C(N)C(C)=C1N
|
Cc1c(N)cn(C)c1N
| false
|
CC1CC(C)C(C)C1C
|
c1cc[nH]c1
| 125.175
| 38.9748
| 0.49792
| 3
| 2
|
1,007
| 9.56141
| 1.96898
| 1.63275
| 3.156
| 62.39
| -0.2202
| -0.0122
| 0.208
| 695.7367
| 0.080209
| -302.306196
| -302.300429
| -302.299484
| -302.335569
| 21.461
|
C#CC1=CN=CN1
|
C#Cc1cnc[nH]1
| false
|
CCC1CCCC1
|
c1c[nH]cn1
| 92.101
| 26.5227
| 0.391
| 1
| 1
|
18,612
| 2.85891
| 2.26602
| 1.81113
| 1.5623
| 71.77
| -0.2218
| 0.0078
| 0.2296
| 826.0295
| 0.154929
| -347.795824
| -347.788622
| -347.787678
| -347.826665
| 28.947
|
CC1C=CC2C(O)C12
|
CC1C=CC2C(O)C12
| true
|
CC1CCC2C(C)C12
|
C1=CC2CC2C1
| 110.156
| 31.2908
| 0.7992
| 1
| 1
|
29,425
| 6.79848
| 0.8434
| 0.76335
| 3.1583
| 72.94
| -0.1975
| 0.0059
| 0.2034
| 1,423.0333
| 0.112759
| -453.954261
| -453.945866
| -453.944922
| -453.988004
| 30.484
|
NC1=COC(OC=N)=C1
|
N=COc1cc(N)co1
| false
|
CCCC1CCC(C)C1
|
c1ccoc1
| 126.115
| 32.5321
| 0.84767
| 4
| 2
|
114,119
| 3.75826
| 0.86048
| 0.78914
| 0.2713
| 93.51
| -0.2403
| 0.0871
| 0.3274
| 1,617.4612
| 0.22861
| -352.342268
| -352.332243
| -352.331299
| -352.377194
| 38.242
|
CCC1CC2(CC)CC12
|
CCC1CC2(CC)CC12
| true
|
CCC1CC2(CC)CC12
|
C1CC2CC12
| 124.227
| 39.229
| 2.8326
| 0
| 0
|
32,060
| 2.88289
| 1.36521
| 0.9649
| 1.3983
| 74.11
| -0.2354
| -0.0757
| 0.1597
| 1,163.0375
| 0.113433
| -453.95363
| -453.945731
| -453.944787
| -453.986693
| 28.981
|
OCC1=CN=CC(=N)O1
|
N=c1cncc(CO)o1
| false
|
CCC1CCCC(C)C1
|
N=c1cncco1
| 126.115
| 28.2805
| -0.35363
| 4
| 2
|
11,851
| 6.70261
| 1.16718
| 1.088
| 3.3553
| 68.05
| -0.2441
| 0.0208
| 0.2649
| 1,072.7722
| 0.131036
| -379.895621
| -379.888038
| -379.887093
| -379.92878
| 27.035
|
O=CN1CC2(CN2)C1
|
O=CN1CC2(CN2)C1
| true
|
CCC1CC2(CC2)C1
|
C1NCC12CN2
| 112.132
| 28.3707
| -1.1996
| 2
| 1
|
54,015
| 2.17161
| 1.59544
| 0.97144
| 1.98
| 72.85
| -0.2672
| -0.0342
| 0.233
| 1,193.8915
| 0.133524
| -455.20422
| -455.194508
| -455.193564
| -455.239499
| 34.038
|
CC(=O)N(C=N)C(C)=O
|
CC(=O)N(C=N)C(C)=O
| true
|
CCC(C(C)C)C(C)C
| 128.131
| 31.9847
| -0.01153
| 3
| 1
|
|
75,622
| 2.05935
| 1.76203
| 1.09754
| 1.6548
| 68.53
| -0.2476
| -0.0401
| 0.2076
| 1,104.5611
| 0.132781
| -458.93783
| -458.928606
| -458.927661
| -458.971954
| 33.049
|
CC1C(=O)C(O)C11CO1
|
CC1C(=O)C(O)C12CO2
| false
|
CC1C(C)C2(CC2)C1C
|
O=C1CC2(CO2)C1
| 128.127
| 28.8608
| -0.6649
| 3
| 1
|
37,421
| 2.83978
| 2.0402
| 1.68909
| 1.5383
| 79.71
| -0.2176
| 0.0746
| 0.2922
| 893.9901
| 0.175113
| -365.958803
| -365.952582
| -365.951637
| -365.988893
| 27.615
|
C1C2C3CC4CC(C34)N12
|
C1C2CC3C2C1C1CN13
| false
|
C1C2C1C1CC3CC2C31
|
C1C2CC3C2C1C1CN13
| 121.183
| 33.986
| 0.7088
| 1
| 0
|
108,278
| 2.69037
| 1.4085
| 1.09131
| 4.2913
| 75.17
| -0.2665
| 0.0113
| 0.2778
| 1,164.7854
| 0.159126
| -423.05157
| -423.043135
| -423.042191
| -423.084785
| 31.858
|
CCC12CCC1C(=O)O2
|
CCC12CCC1C(=O)O2
| true
|
CCC12CCC1C(C)C2
|
O=C1OC2CCC12
| 126.155
| 31.838
| 1.102
| 2
| 0
|
111,365
| 2.03309
| 1.68477
| 1.10301
| 1.8712
| 80.71
| -0.2484
| 0.0417
| 0.2901
| 1,157.6134
| 0.157303
| -385.817809
| -385.808883
| -385.807939
| -385.851403
| 33.773
|
CCC1C2OC2C1C#C
|
C#CC1C(CC)C2OC12
| false
|
CCC1C(CC)C2CC12
|
C1CC2OC12
| 122.167
| 34.765
| 1.043
| 1
| 0
|
111,878
| 2.5995
| 1.49158
| 1.38962
| 1.8466
| 71.4
| -0.2363
| 0.0754
| 0.3117
| 1,049.7927
| 0.160061
| -460.121882
| -460.113664
| -460.11272
| -460.154842
| 30.746
|
COC1C2COCOC12
|
COC1C2COCOC21
| false
|
CCC1C2CCCCC12
|
C1OCC2CC2O1
| 130.143
| 29.979
| 0.0041
| 3
| 0
|
101,595
| 3.34766
| 0.8457
| 0.74767
| 2.45
| 73.44
| -0.2555
| 0.0607
| 0.3163
| 1,581.7098
| 0.168798
| -477.466829
| -477.455874
| -477.454929
| -477.504212
| 37.608
|
CNC(=O)OC(C)CO
|
CNC(=O)OC(C)CO
| true
|
CCC(C)CC(C)CC
| 133.147
| 32.0885
| -0.2768
| 3
| 2
|
|
51,782
| 2.34731
| 1.1284
| 0.82517
| 5.1986
| 71.23
| -0.2569
| -0.0314
| 0.2255
| 1,359.0698
| 0.133869
| -458.977922
| -458.968938
| -458.967994
| -459.0133
| 31.107
|
O=COC1CCC1C=O
|
O=COC1CCC1C=O
| true
|
CCCC1CCC1CC
|
C1CCC1
| 128.127
| 29.725
| 0.1369
| 3
| 0
|
96,765
| 2.28533
| 1.39596
| 0.92096
| 3.6247
| 82.27
| -0.2468
| -0.0216
| 0.2251
| 1,290.4483
| 0.158239
| -419.228084
| -419.218494
| -419.21755
| -419.262994
| 33.911
|
CN=C1C(C)CN1C=O
|
CN=C1C(C)CN1C=O
| true
|
CCC1CC(C)C1CC
|
N=C1CCN1
| 126.159
| 35.293
| 0.1228
| 2
| 0
|
66,205
| 2.25096
| 1.47515
| 1.36515
| 1.0755
| 81.42
| -0.2414
| 0.026
| 0.2674
| 1,082.7971
| 0.158703
| -385.870942
| -385.862215
| -385.861271
| -385.903744
| 34.342
|
OC1(CCC=CC1)C#C
|
C#CC1(O)CC=CCC1
| false
|
CCC1(C)CCCCC1
|
C1=CCCCC1
| 122.167
| 36.7738
| 1.0908
| 1
| 1
|
29,893
| 3.34505
| 1.4653
| 1.02548
| 3.9127
| 72.37
| -0.2432
| -0.0391
| 0.2041
| 1,094.7784
| 0.115515
| -450.206079
| -450.198195
| -450.197251
| -450.239073
| 28.508
|
CN1C=NC(=N)NC1=O
|
Cn1cnc(=N)[nH]c1=O
| false
|
CC1CCC(C)C(C)C1
|
N=c1nc[nH]c(=O)[nH]1
| 126.119
| 29.6834
| -1.41213
| 4
| 2
|
14,299
| 3.78304
| 1.80243
| 1.71312
| 1.1684
| 68.2
| -0.2331
| 0.0236
| 0.2567
| 860.6213
| 0.142447
| -363.872759
| -363.865197
| -363.864253
| -363.904531
| 28.146
|
CC1C2OC(C)=NC12
|
CC1=NC2C(C)C2O1
| false
|
CC1CC2C(C)C2C1
|
C1=NC2CC2O1
| 111.144
| 30.934
| 0.8219
| 2
| 0
|
117,926
| 1.82267
| 1.40253
| 0.85545
| 3.3562
| 67.05
| -0.2561
| -0.0952
| 0.1609
| 1,328.108
| 0.131769
| -496.090933
| -496.080789
| -496.079844
| -496.127388
| 34.313
|
COCC(O)C(=O)C=O
|
COCC(O)C(=O)C=O
| true
|
CCCC(C)C(C)CC
| 132.115
| 28.9538
| -1.2383
| 4
| 1
|
|
89,953
| 2.74458
| 1.40078
| 1.09545
| 2.9377
| 79.28
| -0.2193
| -0.0306
| 0.1887
| 1,165.4117
| 0.17021
| -403.115112
| -403.106362
| -403.105418
| -403.148995
| 32.873
|
CC1CC2(CCN12)C=O
|
CC1CC2(C=O)CCN12
| false
|
CCC12CCC1C(C)C2
|
C1CN2CCC12
| 125.171
| 34.197
| 0.422
| 2
| 0
|
69,121
| 2.73764
| 1.58791
| 1.23059
| 3.0576
| 76.48
| -0.2362
| -0.0286
| 0.2077
| 1,055.4648
| 0.159652
| -423.04679
| -423.03879
| -423.037846
| -423.078768
| 32.031
|
OC12CC1(CCC2)C=O
|
O=CC12CCCC1(O)C2
| false
|
CCC12CCCC1(C)C2
|
C1CC2CC2C1
| 126.155
| 31.9148
| 0.4904
| 2
| 1
|
13,332
| 6.03843
| 1.13967
| 1.00291
| 2.9532
| 70.68
| -0.2154
| -0.0235
| 0.192
| 1,133.5756
| 0.141452
| -363.859907
| -363.852065
| -363.85112
| -363.893034
| 27.912
|
O=CCN1CC=CC1
|
O=CCN1CC=CC1
| true
|
CCCC1CCCC1
|
C1=CCNC1
| 111.144
| 31.644
| 0.0571
| 2
| 0
|
38,403
| 4.17347
| 1.31006
| 1.2026
| 2.7817
| 79.22
| -0.2225
| 0.0828
| 0.3052
| 1,071.7554
| 0.161285
| -381.968971
| -381.961794
| -381.96085
| -382.000455
| 29.422
|
C1C2NC2C11CC2NC12
|
C1C2NC2C12CC1NC12
| false
|
C1C2CC3(CC4CC43)C12
|
C1C2NC2C12CC1NC12
| 122.171
| 33.0904
| -0.539
| 2
| 2
|
19,456
| 4.06744
| 1.81452
| 1.68399
| 1.2861
| 69.1
| -0.25
| 0.0351
| 0.2851
| 821.1841
| 0.131594
| -346.549491
| -346.542894
| -346.54195
| -346.580025
| 26.367
|
C#CC1C2CCC1O2
|
C#CC1C2CCC1O2
| true
|
CCC1C2CCC1C2
|
C1CC2CC1O2
| 108.14
| 30.218
| 0.797
| 1
| 0
|
10,095
| 2.76205
| 1.42591
| 1.03789
| 2.058
| 68.78
| -0.2492
| -0.0314
| 0.2178
| 1,146.4458
| 0.138982
| -401.006881
| -400.997241
| -400.996296
| -401.044171
| 31.764
|
COC(CC=O)=NC
|
CN=C(CC=O)OC
| false
|
CCCC(CC)CC
| 115.132
| 31.049
| 0.2501
| 3
| 0
|
|
93,181
| 2.93047
| 1.43008
| 0.99562
| 5.2243
| 71.63
| -0.2419
| -0.0439
| 0.198
| 1,161.4156
| 0.137483
| -455.194618
| -455.186369
| -455.185425
| -455.22762
| 30.928
|
CC1CNC(=N)C(=O)O1
|
CC1CNC(=N)C(=O)O1
| true
|
CC1CCC(C)C(C)C1
|
N=C1NCCOC1=O
| 128.131
| 31.2834
| -0.50143
| 3
| 2
|
87,226
| 4.28701
| 0.7136
| 0.68276
| 1.5585
| 85.47
| -0.2529
| 0.0594
| 0.3124
| 1,689.3241
| 0.179337
| -387.043015
| -387.032593
| -387.031649
| -387.078485
| 38.716
|
CC1(CCC#C)CC1O
|
C#CCCC1(C)CC1O
| false
|
CCCCC1(C)CC1C
|
C1CC1
| 124.183
| 36.7978
| 1.1707
| 1
| 1
|
111,450
| 3.04409
| 1.49576
| 1.20597
| 2.2836
| 70
| -0.2356
| 0.0616
| 0.2973
| 1,043.5018
| 0.148838
| -439.029834
| -439.022301
| -439.021357
| -439.061893
| 29.668
|
OCC1C2OC2C2CN12
|
OCC1C2OC2C2CN12
| true
|
CCC1C2CC2C2CC12
|
C1C2OC2C2CN12
| 127.143
| 30.0288
| -1.1875
| 3
| 1
|
43,025
| 2.80435
| 1.9247
| 1.4124
| 3.249
| 68.93
| -0.232
| -0.0297
| 0.2022
| 913.2693
| 0.125889
| -437.813629
| -437.806989
| -437.806045
| -437.844535
| 26.862
|
O=C1C2CC3(CNC13)O2
|
O=C1C2CC3(CNC13)O2
| true
|
CC1C2CC3(CCC13)C2
|
O=C1C2CC3(CNC13)O2
| 125.127
| 29.0187
| -0.9314
| 3
| 1
|
51,113
| 3.82533
| 1.0698
| 0.98481
| 3.2621
| 76.11
| -0.2237
| -0.0189
| 0.2048
| 1,229.1391
| 0.146351
| -401.865767
| -401.857631
| -401.856687
| -401.899428
| 30.727
|
O=CCC12CC1C1CN21
|
O=CCC12CC1C1CN12
| false
|
CCCC12CC1C1CC12
|
C1C2C1N1CC21
| 123.155
| 32.013
| 0.0319
| 2
| 0
|
30,109
| 3.88231
| 1.15957
| 1.0086
| 2.0101
| 77.03
| -0.2189
| 0.0033
| 0.2222
| 1,196.6037
| 0.136063
| -421.83597
| -421.827995
| -421.827051
| -421.869155
| 29.728
|
CC1OC1C1=CC=CO1
|
CC1OC1c1ccco1
| false
|
CC1CC1C1CCCC1
|
c1coc(C2CO2)c1
| 124.139
| 31.996
| 1.7394
| 2
| 0
|
62,539
| 2.36416
| 1.44578
| 1.22966
| 3.3364
| 71.66
| -0.265
| -0.004
| 0.261
| 1,075.1664
| 0.123008
| -434.069281
| -434.060173
| -434.059228
| -434.10301
| 33.289
|
CC1(O)C(NC1=N)C#N
|
CC1(O)C(=N)NC1C#N
| false
|
CCC1CC(C)C1(C)C
|
N=C1CCN1
| 125.131
| 30.8872
| -0.78995
| 3
| 3
|
110,472
| 3.95589
| 1.27545
| 1.25843
| 0.0699
| 84.43
| -0.2359
| 0.0861
| 0.322
| 1,116.2516
| 0.184144
| -349.885229
| -349.877825
| -349.876881
| -349.917166
| 30.389
|
CCC1C2C3C4C3C2C14
|
CCC1C2C3C1C1C2C31
| false
|
CCC1C2C3C1C1C2C31
|
C1C2C3C1C1C2C31
| 120.195
| 34.721
| 1.7642
| 0
| 0
|
80,729
| 3.29797
| 1.09454
| 1.02311
| 1.5183
| 73.01
| -0.2405
| 0.0452
| 0.2857
| 1,209.6125
| 0.134306
| -421.736932
| -421.728521
| -421.727577
| -421.770241
| 32.09
|
OC1C2OC(CC#C)C12
|
C#CCC1OC2C(O)C12
| false
|
CCCC1CC2C(C)C12
|
C1OC2CC12
| 124.139
| 31.6078
| -0.2322
| 2
| 1
|
35,332
| 4.48436
| 0.99001
| 0.94509
| 4.4111
| 76.52
| -0.27
| 0.0031
| 0.2731
| 1,277.1267
| 0.147892
| -401.935513
| -401.927352
| -401.926408
| -401.969103
| 30.601
|
N#CC1CC2(CCC2)O1
|
N#CC1CC2(CCC2)O1
| true
|
CCC1CC2(CCC2)C1
|
C1CC2(C1)CCO2
| 123.155
| 31.685
| 1.22158
| 2
| 0
|
118,762
| 2.79804
| 0.98366
| 0.8507
| 1.1876
| 82.99
| -0.2418
| 0.0789
| 0.3207
| 1,499.4374
| 0.2029
| -425.412647
| -425.40207
| -425.401126
| -425.448676
| 38.353
|
COCC1(C)CC(C)O1
|
COCC1(C)CC(C)O1
| true
|
CCCC1(C)CC(C)C1
|
C1COC1
| 130.187
| 35.445
| 1.2003
| 2
| 0
|
106,631
| 2.56645
| 1.37775
| 1.21732
| 0.7982
| 77.58
| -0.2511
| 0.0684
| 0.3196
| 1,133.2097
| 0.183693
| -424.212299
| -424.203625
| -424.202681
| -424.245336
| 34.055
|
OCC12CC(CC1)C2O
|
OCC12CCC(C1)C2O
| false
|
CCC12CCC(C1)C2C
|
C1CC2CC1C2
| 128.171
| 32.8666
| 0.1397
| 2
| 2
|
12,001
| 3.33461
| 2.04989
| 1.79766
| 0.3676
| 68.74
| -0.2352
| 0.0065
| 0.2417
| 814.7537
| 0.142229
| -363.839405
| -363.831976
| -363.831032
| -363.870471
| 29.28
|
CC1(O)C=CC2NC12
|
CC1(O)C=CC2NC21
| false
|
CC1(C)CCC2CC21
|
C1=CC2NC2C1
| 111.144
| 30.4755
| -0.3524
| 2
| 2
|
27,914
| 2.04001
| 2.01819
| 1.01496
| 2.4634
| 68.05
| -0.2395
| 0.0134
| 0.2528
| 1,080.8096
| 0.104449
| -466.292091
| -466.284315
| -466.283371
| -466.324027
| 29.803
|
NC1=NC(O)=NC(N)=N1
|
Nc1nc(N)nc(O)n1
| false
|
CC1CC(C)CC(C)C1
|
c1ncncn1
| 127.107
| 30.3166
| -1.2584
| 6
| 3
|
2,220
| 3.38628
| 2.72821
| 2.05233
| 0.2271
| 71.45
| -0.2394
| 0.0916
| 0.331
| 754.5596
| 0.171811
| -273.76442
| -273.757051
| -273.756107
| -273.795136
| 28.482
|
CC1C2CCC12C
|
CC1C2CCC12C
| true
|
CC1C2CCC12C
|
C1CC2CC12
| 96.173
| 29.995
| 2.0524
| 0
| 0
|
37,881
| 2.96034
| 2.2365
| 2.1528
| 0.9241
| 71.8
| -0.2298
| 0.0662
| 0.2959
| 777.9622
| 0.153001
| -401.909902
| -401.904625
| -401.903681
| -401.939164
| 24.137
|
C1C2C3OC4C3N2CC14
|
C1C2CN3C1C1OC2C13
| false
|
C1C2CC3C1C1CC2C31
|
C1C2CN3C1C1OC2C13
| 123.155
| 31.05
| -0.1599
| 2
| 0
|
79,433
| 3.87601
| 1.23997
| 1.05942
| 0.7091
| 69.82
| -0.2393
| -0.0424
| 0.1969
| 1,102.7446
| 0.123658
| -437.782603
| -437.775093
| -437.774149
| -437.814856
| 28.621
|
OC1C2N3CC2(C=O)C13
|
O=CC12CN3C1C(O)C32
| false
|
CCC12CC3C1C(C)C32
|
C1C2C3CN2C13
| 125.127
| 28.7858
| -1.3874
| 3
| 1
|
55,591
| 3.80651
| 0.76651
| 0.6808
| 4.7575
| 69.42
| -0.2513
| -0.0427
| 0.2086
| 1,607.9606
| 0.120669
| -475.088281
| -475.078296
| -475.077352
| -475.125549
| 33.207
|
CC(=O)NC(=O)CC=O
|
CC(=O)NC(=O)CC=O
| true
|
CCCC(C)CC(C)C
| 129.115
| 29.5047
| -0.7619
| 3
| 1
|
|
59,672
| 2.43743
| 1.37604
| 0.97957
| 2.0158
| 78.59
| -0.2524
| 0.0645
| 0.317
| 1,258.1971
| 0.180906
| -424.196013
| -424.186544
| -424.1856
| -424.23026
| 35.665
|
CC(O)C1CCC11CO1
|
CC(O)C1CCC12CO2
| false
|
CC(C)C1CCC12CC2
|
C1CC2(C1)CO2
| 128.171
| 33.0878
| 0.5462
| 2
| 1
|
84,393
| 1.91881
| 1.75782
| 1.0304
| 2.8166
| 83.92
| -0.2316
| -0.0186
| 0.213
| 1,214.6372
| 0.181488
| -387.114563
| -387.105196
| -387.104252
| -387.148837
| 35.058
|
CC1C=CC(C)C1C=O
|
CC1C=CC(C)C1C=O
| true
|
CCC1C(C)CCC1C
|
C1=CCCC1
| 124.183
| 37.022
| 1.6435
| 1
| 0
|
52,996
| 3.04796
| 0.96271
| 0.83916
| 1.6856
| 91
| -0.2214
| 0.0278
| 0.2492
| 1,486.0749
| 0.169654
| -365.950268
| -365.940609
| -365.939665
| -365.986394
| 34.928
|
CC#CC12CN1CC2C
|
CC#CC12CN1CC2C
| true
|
CCCC12CC1CC2C
|
C1CN2CC12
| 121.183
| 36.918
| 0.7138
| 1
| 0
|
99,892
| 2.22122
| 1.27562
| 1.02043
| 3.9465
| 85.85
| -0.2946
| 0.044
| 0.3385
| 1,305.636
| 0.192904
| -367.222536
| -367.212307
| -367.211362
| -367.257733
| 37.968
|
CCC(C)(C#N)C1CC1
|
CCC(C)(C#N)C1CC1
| true
|
CCC(C)(CC)C1CC1
|
C1CC1
| 123.199
| 36.735
| 2.33628
| 1
| 0
|
24,680
| 3.77234
| 1.67799
| 1.18665
| 2.2502
| 79.19
| -0.188
| -0.0066
| 0.1814
| 990.3509
| 0.127361
| -400.782634
| -400.775915
| -400.774971
| -400.813661
| 26.997
|
C1OC2=CC=CN2C=C1
|
C1=Cn2cccc2OC1
| false
|
C1CCC2CCCC2C1
|
C1=Cn2cccc2OC1
| 121.139
| 35.257
| 1.3512
| 2
| 0
|
125,119
| 3.30072
| 1.29214
| 0.93403
| 3.2421
| 77.02
| -0.2181
| -0.0003
| 0.2178
| 1,179.5411
| 0.111661
| -416.800221
| -416.791234
| -416.790289
| -416.83443
| 32.397
|
CC1=C(O)NN=C1C#C
|
C#Cc1n[nH]c(O)c1C
| false
|
CCC1CCC(C)C1C
|
c1cn[nH]c1
| 122.127
| 32.9245
| 0.40502
| 2
| 2
|
17,058
| 3.7785
| 1.42044
| 1.22965
| 1.8859
| 75.47
| -0.2337
| 0.0881
| 0.3218
| 1,086.8838
| 0.176326
| -348.939796
| -348.9316
| -348.930656
| -348.972332
| 31.163
|
CCC1C2OC1C2C
|
CCC1C2OC1C2C
| true
|
CCC1C2CC1C2C
|
C1C2CC1O2
| 112.172
| 31.606
| 1.4297
| 1
| 0
|
63
| 7.92874
| 3.8272
| 2.82581
| 0.6578
| 51.2
| -0.2589
| 0.0571
| 0.316
| 481.9854
| 0.112471
| -195.186772
| -195.180446
| -195.179502
| -195.215658
| 22.569
|
CC(C)C#C
|
C#CC(C)C
| false
|
CCC(C)C
| 68.119
| 23.671
| 1.2756
| 0
| 0
|
|
13,319
| 5.74719
| 1.24448
| 1.08757
| 4.9396
| 61.7
| -0.2719
| 0.0326
| 0.3045
| 1,046.06
| 0.119485
| -399.812439
| -399.804843
| -399.803898
| -399.846203
| 26.126
|
N#CCC1OCCO1
|
N#CCC1OCCO1
| true
|
CCCC1CCCC1
|
C1COCO1
| 113.116
| 25.922
| 0.27298
| 3
| 0
|
98,407
| 2.89746
| 1.052
| 0.89915
| 2.9293
| 73.05
| -0.2418
| -0.0188
| 0.2229
| 1,359.7233
| 0.15478
| -460.156521
| -460.146081
| -460.145137
| -460.192151
| 36.877
|
CC1OC1(C)C(=O)CO
|
CC1OC1(C)C(=O)CO
| true
|
CCC(C)C1(C)CC1C
|
C1CO1
| 130.143
| 31.0448
| -0.2748
| 3
| 1
|
133,610
| 2.93266
| 1.3033
| 1.16908
| 2.7935
| 57.02
| -0.2648
| 0.0785
| 0.3433
| 1,065.054
| 0.121915
| -569.405896
| -569.397886
| -569.396941
| -569.439434
| 29.186
|
FC(F)(F)C1CCCO1
|
FC(F)(F)C1CCCO1
| true
|
CC(C)(C)C1CCCC1
|
C1CCOC1
| 140.104
| 25.029
| 1.7277
| 1
| 0
|
48,915
| 2.57816
| 1.81328
| 1.42836
| 2.0312
| 75.91
| -0.2459
| -0.0399
| 0.2059
| 966.1465
| 0.148898
| -401.897989
| -401.890672
| -401.889727
| -401.930334
| 28.354
|
O=CC12CC3C1CCN23
|
O=CC12CC3C1CCN32
| false
|
CCC12CC3C1CCC32
|
C1CN2C3CC2C13
| 123.155
| 32.013
| 0.0319
| 2
| 0
|
78,684
| 3.87184
| 1.23924
| 1.14386
| 2.2506
| 79.08
| -0.2348
| 0.0778
| 0.3126
| 1,147.795
| 0.170069
| -403.053889
| -403.045583
| -403.044639
| -403.086149
| 33.251
|
CC1(C)C2C3C(O)C2N13
|
CC1(C)C2C3C(O)C2N31
| false
|
CC1C2C3C1C2C3(C)C
|
C1C2C3CN2C13
| 125.171
| 32.9908
| -0.1779
| 2
| 1
|
52,168
| 3.72495
| 1.00276
| 0.90986
| 5.2783
| 68.96
| -0.2567
| 0.0109
| 0.2677
| 1,280.4086
| 0.135497
| -458.928799
| -458.920621
| -458.919677
| -458.962745
| 29.52
|
O=COCC1C2COC12
|
O=COCC1C2COC12
| true
|
CCCCC1C2CCC12
|
C1OC2CC12
| 128.127
| 28.736
| -0.1958
| 3
| 0
|
17,297
| 3.28948
| 2.44591
| 1.91755
| 0.6832
| 66.82
| -0.2294
| 0.0573
| 0.2868
| 767.7294
| 0.142714
| -363.785036
| -363.778371
| -363.777426
| -363.815351
| 26.802
|
CC12OCC1N1CC21
|
CC12OCC1N1CC12
| false
|
CC12CCC1C1CC12
|
C1OC2C1N1CC21
| 111.144
| 28.639
| -0.1583
| 2
| 0
|
66,057
| 2.53765
| 1.22945
| 1.10394
| 2.2409
| 76.94
| -0.2652
| -0.0423
| 0.2228
| 1,175.9081
| 0.146118
| -401.968127
| -401.958902
| -401.957958
| -402.00265
| 33.156
|
CC1(CCC1C#N)C=O
|
CC1(C=O)CCC1C#N
| false
|
CCC1CCC1(C)CC
|
C1CCC1
| 123.155
| 32.508
| 1.12518
| 2
| 0
|
53,413
| 4.0348
| 0.9259
| 0.83441
| 1.408
| 84.49
| -0.2431
| 0.0453
| 0.2884
| 1,447.3475
| 0.159242
| -385.856229
| -385.847374
| -385.846429
| -385.891504
| 32.208
|
CC#CC1OCC2CC12
|
CC#CC1OCC2CC21
| false
|
CCCC1CCC2CC12
|
C1OCC2CC12
| 122.167
| 34.787
| 1.0446
| 1
| 0
|
103,420
| 2.28191
| 1.4986
| 1.2924
| 1.8924
| 81.57
| -0.2316
| 0.0623
| 0.2939
| 1,138.4591
| 0.192849
| -404.305651
| -404.296045
| -404.295101
| -404.339358
| 37.047
|
CCC1(C)C(O)C2CN12
|
CCC1(C)C(O)C2CN21
| false
|
CCC1(C)C(C)C2CC21
|
C1CN2CC12
| 127.187
| 35.1968
| 0.2138
| 2
| 1
|
86,113
| 2.43159
| 1.68039
| 1.11901
| 1.8362
| 80.72
| -0.2265
| 0.0264
| 0.253
| 1,143.3502
| 0.171234
| -403.166696
| -403.158108
| -403.157164
| -403.199723
| 33.033
|
CC1OC(C)=NC2CC12
|
CC1=NC2CC2C(C)O1
| false
|
CC1CC(C)C2CC2C1
|
C1=NC2CC2CO1
| 125.171
| 35.551
| 1.212
| 2
| 0
|
20,209
| 3.1989
| 2.69642
| 2.10716
| 1.614
| 69.22
| -0.2385
| 0.0796
| 0.3181
| 735.5089
| 0.157877
| -347.808535
| -347.802585
| -347.801641
| -347.838453
| 24.595
|
C1CC2OCC3C1C23
|
C1CC2C3COC1C23
| false
|
C1CC2C3CCC1C23
|
C1CC2C3COC1C23
| 110.156
| 29.444
| 1.0412
| 1
| 0
|
13,384
| 5.53708
| 0.9879
| 0.88317
| 0.1523
| 83.34
| -0.2333
| 0.0315
| 0.2648
| 1,374.3732
| 0.201066
| -313.092791
| -313.084102
| -313.083158
| -313.126483
| 32.447
|
CCCC1CC=CC1
|
CCCC1CC=CC1
| true
|
CCCC1CCCC1
|
C1=CCCC1
| 110.2
| 36.772
| 2.7527
| 0
| 0
|
84,630
| 2.36208
| 1.86799
| 1.51197
| 1.9822
| 65.53
| -0.247
| -0.0339
| 0.2131
| 912.8798
| 0.112875
| -457.746813
| -457.739605
| -457.738661
| -457.778437
| 28.02
|
OC1C=CC2OC1C2=O
|
O=C1C2C=CC(O)C1O2
| false
|
CC1CCC2CC1C2C
|
O=C1C2C=CCC1O2
| 126.111
| 28.8148
| -0.7464
| 3
| 1
|
69,995
| 2.88518
| 1.67445
| 1.58782
| 1.7054
| 80.07
| -0.2509
| 0.0903
| 0.3412
| 982.6369
| 0.185265
| -387.093132
| -387.085869
| -387.084924
| -387.124211
| 30.727
|
CC12OC1C1CCC2C1
|
CC12OC1C1CCC2C1
| true
|
CC12CC1C1CCC2C1
|
C1CC2CC1C1OC21
| 124.183
| 34.109
| 1.5738
| 1
| 0
|
50,500
| 3.67201
| 0.97168
| 0.90723
| 2.8928
| 69.78
| -0.269
| -0.0406
| 0.2284
| 1,273.8041
| 0.124278
| -437.90531
| -437.896885
| -437.895941
| -437.939993
| 29.462
|
O=CC1COC(C1)C#N
|
N#CC1CC(C=O)CO1
| false
|
CCC1CCC(CC)C1
|
C1CCOC1
| 125.127
| 29.524
| 0.11398
| 3
| 0
|
80,053
| 2.51402
| 1.96094
| 1.4827
| 1.5563
| 74.91
| -0.218
| -0.0079
| 0.21
| 946.8904
| 0.148691
| -401.912538
| -401.905006
| -401.904062
| -401.944053
| 30.316
|
CC12C3C=CC(C1O)N23
|
CC12C(O)C3C=CC1N32
| false
|
CC1C2CCC3C2C13C
|
C1=CC2C3CC1N23
| 123.155
| 32.9668
| -0.2578
| 2
| 1
|
70,083
| 2.55229
| 1.78662
| 1.34588
| 1.2557
| 79.89
| -0.2182
| 0.0193
| 0.2375
| 1,006.1147
| 0.160886
| -385.872194
| -385.864741
| -385.863797
| -385.903552
| 31.172
|
OC12CC1C=CC1CC21
|
OC12CC1C=CC1CC12
| false
|
CC12CC1CCC1CC12
|
C1=CC2CC2C2CC12
| 122.167
| 33.7938
| 0.9433
| 1
| 1
|
117,953
| 2.06763
| 1.12825
| 0.80717
| 2.4356
| 77.12
| -0.2479
| 0.0066
| 0.2545
| 1,508.3035
| 0.178938
| -461.39155
| -461.380366
| -461.379422
| -461.429278
| 38.097
|
CCOC(C)C(=O)OC
|
CCOC(C)C(=O)OC
| true
|
CCCC(C)C(C)CC
| 132.159
| 33.104
| 0.5844
| 3
| 0
|
|
42,126
| 2.6006
| 1.57351
| 1.07281
| 0.9976
| 78.13
| -0.2346
| 0.0243
| 0.259
| 1,133.729
| 0.160688
| -422.980358
| -422.972061
| -422.971117
| -423.012992
| 31.661
|
C1COCOCC#CC1
|
C1#CCOCOCCC1
| false
|
C1CCCCCCCC1
|
C1#CCOCOCCC1
| 126.155
| 33.781
| 0.7743
| 2
| 0
|
116,690
| 4.91035
| 0.79067
| 0.72611
| 3.2037
| 79.7
| -0.2201
| 0.0107
| 0.2308
| 1,565.2371
| 0.145732
| -439.023972
| -439.014996
| -439.014052
| -439.058731
| 32.043
|
COC=NC12CC1OC2
|
COC=NC12COC1C2
| false
|
CCCCC12CCC1C2
|
C1OC2CC12
| 127.143
| 32.589
| 0.2024
| 3
| 0
|
23,156
| 2.30254
| 1.30052
| 0.93483
| 4.1357
| 76.92
| -0.2639
| -0.0172
| 0.2467
| 1,254.0833
| 0.134538
| -417.97091
| -417.961775
| -417.960831
| -418.005779
| 33.032
|
CC1CC(=NO)C1C#N
|
CC1CC(=NO)C1C#N
| true
|
CCC1CC(C)C1CC
|
N=C1CCC1
| 124.143
| 32.1055
| 0.99618
| 3
| 1
|
78,258
| 3.14616
| 1.30163
| 1.11772
| 2.783
| 73.66
| -0.2374
| -0.0446
| 0.1929
| 1,125.5117
| 0.146344
| -439.03327
| -439.024695
| -439.02375
| -439.066531
| 31.976
|
CN1C2C1C(C=O)C2O
|
CN1C2C(O)C(C=O)C21
| false
|
CCC1C(C)C2C(C)C12
|
C1CC2NC12
| 127.143
| 30.8998
| -1.1414
| 3
| 1
|
129,252
| 3.42254
| 1.67692
| 1.13352
| 4.5643
| 67.77
| -0.262
| -0.0572
| 0.2048
| 972.8206
| 0.091971
| -452.735916
| -452.729598
| -452.728654
| -452.766782
| 24.11
|
N=C1OCC2=C1ON=C2
|
N=C1OCc2cnoc21
| false
|
CC1CCC2CCCC12
|
N=C1OCc2cnoc21
| 124.099
| 28.1207
| 0.53017
| 4
| 1
|
23,459
| 3.31763
| 1.34024
| 1.0324
| 1.9854
| 77.28
| -0.2303
| -0.0379
| 0.1923
| 1,123.2477
| 0.125195
| -437.843359
| -437.835907
| -437.834963
| -437.875297
| 29.018
|
ON=C1C=CCC2OC12
|
ON=C1C=CCC2OC12
| true
|
CCC1CCCC2CC12
|
N=C1C=CCC2OC12
| 125.127
| 31.6395
| 0.5439
| 3
| 1
|
80,829
| 2.50962
| 1.68306
| 1.30297
| 2.9845
| 80.08
| -0.251
| 0.035
| 0.286
| 1,061.3041
| 0.171645
| -403.153132
| -403.144802
| -403.143858
| -403.185478
| 32.918
|
CC1C2CC1(C)C(=N)O2
|
CC1C2CC1(C)C(=N)O2
| true
|
CC1CC2CC1(C)C2C
|
N=C1OC2CC1C2
| 125.171
| 34.4877
| 1.40857
| 2
| 1
|
46,557
| 4.13256
| 1.13013
| 1.04088
| 2.5184
| 68.35
| -0.254
| 0.0521
| 0.3061
| 1,150.1228
| 0.138311
| -455.169111
| -455.161424
| -455.16048
| -455.201741
| 29.093
|
O=C1NCC2(COC2)N1
|
O=C1NCC2(COC2)N1
| true
|
CC1CCC2(CCC2)C1
|
O=C1NCC2(COC2)N1
| 128.131
| 30.0844
| -0.9318
| 2
| 2
|
53,200
| 3.05291
| 1.01068
| 0.82968
| 2.4118
| 83.34
| -0.2315
| -0.0205
| 0.211
| 1,418.4316
| 0.134278
| -384.694862
| -384.685663
| -384.684719
| -384.73186
| 32.1
|
CC#CC1C=CCC1=O
|
CC#CC1C=CCC1=O
| true
|
CCCC1CCCC1C
|
O=C1CC=CC1
| 120.151
| 35.704
| 1.1549
| 1
| 0
|
50,363
| 3.18109
| 1.25679
| 1.24818
| 3.8012
| 68.44
| -0.243
| -0.0348
| 0.2082
| 1,076.1313
| 0.135407
| -458.952608
| -458.944716
| -458.943771
| -458.986174
| 28.863
|
O=CC1OC2CCC2O1
|
O=CC1OC2CCC2O1
| true
|
CCC1CC2CCC2C1
|
C1OC2CCC2O1
| 128.127
| 28.832
| 0.0892
| 3
| 0
|
129,608
| 3.14248
| 1.2559
| 0.96985
| 2.3809
| 76.67
| -0.193
| 0.0239
| 0.2169
| 1,183.3958
| 0.125261
| -396.907532
| -396.898857
| -396.897913
| -396.941174
| 32.21
|
NC1=C(CC#C)NN=C1
|
C#CCc1[nH]ncc1N
| false
|
CCCC1CCCC1C
|
c1cn[nH]c1
| 121.143
| 35.5371
| 0.1676
| 2
| 2
|
124,189
| 4.75491
| 0.77494
| 0.69479
| 2.0573
| 82.21
| -0.2356
| 0.0239
| 0.2595
| 1,612.3213
| 0.136597
| -380.871626
| -380.862528
| -380.861584
| -380.909096
| 31.555
|
CC#CCC1=NNC=C1
|
CC#CCc1cc[nH]n1
| false
|
CCCCC1CCCC1
|
c1cn[nH]c1
| 120.155
| 35.7417
| 0.9755
| 1
| 1
|
129,705
| 2.38415
| 1.91836
| 1.06418
| 3.1806
| 72.47
| -0.2073
| -0.0498
| 0.1575
| 1,034.9483
| 0.101849
| -469.996226
| -469.988558
| -469.987614
| -470.028132
| 29.566
|
NC1=C(O)C(=N)ON=C1
|
N=c1oncc(N)c1O
| false
|
CC1CCCC(C)C1C
|
N=c1cccno1
| 127.103
| 28.4349
| -0.55813
| 5
| 3
|
15,223
| 2.70672
| 2.03936
| 1.72129
| 3.3232
| 63.67
| -0.2413
| -0.0591
| 0.1822
| 829.4798
| 0.115851
| -399.770732
| -399.76246
| -399.761516
| -399.803538
| 28.656
|
CN1C(C=O)C1C=O
|
CN1C(C=O)C1C=O
| true
|
CCC1C(C)C1CC
|
C1CN1
| 113.116
| 27.467
| -0.9332
| 3
| 0
|
76,640
| 2.83088
| 1.06635
| 0.90535
| 1.3349
| 90.3
| -0.21
| 0.0759
| 0.2859
| 1,426.6788
| 0.216982
| -368.371055
| -368.361061
| -368.360116
| -368.406475
| 37.155
|
CC1C(C2CCC2)N1C
|
CC1C(C2CCC2)N1C
| true
|
CC1C(C)C1C1CCC1
|
C1CC(C2CN2)C1
| 125.215
| 38.354
| 1.489
| 1
| 0
|
67,921
| 2.02923
| 1.83064
| 1.18215
| 5.6165
| 70.85
| -0.2653
| -0.0205
| 0.2447
| 1,049.2289
| 0.112312
| -416.818011
| -416.809976
| -416.809032
| -416.850628
| 29.909
|
CC12NC(=O)C1C2C#N
|
CC12NC(=O)C1C2C#N
| true
|
CCC1C2C(C)CC12C
|
O=C1NC2CC12
| 122.127
| 29.1407
| -0.35552
| 2
| 1
|
3,825
| 10.09678
| 2.0721
| 1.71926
| 4.1925
| 46.41
| -0.3241
| -0.0819
| 0.2422
| 627.7821
| 0.045022
| -354.29246
| -354.287433
| -354.286489
| -354.321434
| 17.121
|
N#CC1=NOC=N1
|
N#Cc1ncon1
| false
|
CCC1CCCC1
|
c1ncon1
| 95.061
| 19.013
| -0.05872
| 4
| 0
|
124,323
| 4.2977
| 1.09903
| 0.88084
| 2.8407
| 76.51
| -0.2122
| -0.0345
| 0.1777
| 1,267.1157
| 0.12501
| -434.114408
| -434.105869
| -434.104925
| -434.147849
| 31.156
|
CC(=O)N1C=C(N)C=N1
|
CC(=O)n1cc(N)cn1
| false
|
CC1CCC(C(C)C)C1
|
c1cn[nH]c1
| 125.131
| 32.9399
| 0.1254
| 4
| 1
|
14,686
| 16.21454
| 0.51818
| 0.50689
| 1.5595
| 88.79
| -0.2276
| -0.0013
| 0.2263
| 2,119.2297
| 0.128051
| -346.560725
| -346.550838
| -346.549893
| -346.598949
| 32.439
|
CC#CC#CCCO
|
CC#CC#CCCO
| true
|
CCCCCCCC
| 108.14
| 32.9288
| 0.3955
| 1
| 1
|
|
110,195
| 2.94308
| 1.11318
| 0.89257
| 3.5501
| 67.07
| -0.267
| -0.0453
| 0.2217
| 1,263.1925
| 0.12288
| -475.041654
| -475.032688
| -475.031744
| -475.076207
| 31.42
|
OCC1C(NC1=O)C=O
|
O=CC1NC(=O)C1CO
| false
|
CCC1CC(C)C1CC
|
O=C1CCN1
| 129.115
| 28.5705
| -1.7078
| 3
| 2
|
106,922
| 3.77898
| 1.09316
| 0.97841
| 3.1114
| 79.71
| -0.2398
| -0.0206
| 0.2191
| 1,271.0991
| 0.171629
| -403.166482
| -403.157841
| -403.156897
| -403.199941
| 32.912
|
CCC12CCC(=O)C1N2
|
CCC12CCC(=O)C1N2
| true
|
CCC12CCC(C)C1C2
|
O=C1CCC2NC12
| 125.171
| 34.1867
| 0.4699
| 2
| 1
|
57,627
| 3.15099
| 0.9431
| 0.90456
| 3.7217
| 79.47
| -0.2807
| 0.038
| 0.3187
| 1,380.9774
| 0.168973
| -403.14706
| -403.137155
| -403.13621
| -403.182201
| 36.074
|
CC(C)(CC1CO1)C#N
|
CC(C)(C#N)CC1CO1
| false
|
CCC(C)(C)CC1CC1
|
C1CO1
| 125.171
| 33.751
| 1.32508
| 2
| 0
|
15,603
| 2.63557
| 2.27933
| 1.57505
| 3.1121
| 60.94
| -0.2477
| -0.0318
| 0.2159
| 852.2291
| 0.129369
| -420.879908
| -420.872004
| -420.871059
| -420.912798
| 27.618
|
CC1OCOC1C=O
|
CC1OCOC1C=O
| true
|
CCC1CCCC1C
|
C1COCO1
| 116.116
| 26.351
| -0.0533
| 3
| 0
|
67,044
| 2.07291
| 1.96903
| 1.55972
| 1.2865
| 80.99
| -0.2354
| 0.0693
| 0.3047
| 1,005.5973
| 0.183488
| -387.076529
| -387.068377
| -387.067433
| -387.108387
| 33.365
|
CC12CC3C(CC1)C23O
|
CC12CCC3C(C1)C32O
| false
|
CC12CCC3C(C1)C32C
|
C1CC2C3CC1C23
| 124.183
| 33.8878
| 1.1673
| 1
| 1
|
36,386
| 6.27941
| 0.65726
| 0.63537
| 4.1182
| 79.73
| -0.264
| 0.0312
| 0.2952
| 1,698.3969
| 0.134757
| -380.822591
| -380.813233
| -380.812289
| -380.858
| 33.327
|
C#CCC1NC1CC#N
|
C#CCC1NC1CC#N
| true
|
CCCC1CC1CCC
|
C1CN1
| 120.155
| 34.3917
| 0.26378
| 2
| 1
|
102,358
| 1.86683
| 1.33435
| 1.28601
| 4.5212
| 76.28
| -0.2616
| -0.0457
| 0.2159
| 1,193.1713
| 0.156373
| -419.217009
| -419.206429
| -419.205485
| -419.252717
| 36.886
|
CCC(NC)(C=O)C#N
|
CCC(C#N)(C=O)NC
| false
|
CCC(CC)(CC)CC
| 126.159
| 33.7587
| 0.07708
| 3
| 1
|
|
91,080
| 3.34885
| 1.46109
| 1.30296
| 1.3123
| 80.92
| -0.2304
| 0.0023
| 0.2326
| 1,047.8651
| 0.160464
| -385.846406
| -385.838945
| -385.838001
| -385.878089
| 30.05
|
CC1OC2C3CC3C=C12
|
CC1OC2C1=CC1CC12
| false
|
CC1CC2C1CC1CC12
|
C1=C2COC2C2CC12
| 122.167
| 34.015
| 1.3498
| 1
| 0
|
58,953
| 2.5916
| 1.32222
| 1.08025
| 2.2826
| 82.11
| -0.2209
| 0.0697
| 0.2906
| 1,237.4924
| 0.193037
| -404.30635
| -404.296608
| -404.295663
| -404.340611
| 36.895
|
CC(O)C12CCN1C2C
|
CC(O)C12CCN1C2C
| true
|
CC(C)C12CCC1C2C
|
C1CN2CC12
| 127.187
| 35.1968
| 0.2138
| 2
| 1
|
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