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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
102,532
| 2.14756
| 1.1409
| 0.79537
| 3.0627
| 83.01
| -0.2459
| -0.0174
| 0.2285
| 1,494.471
| 0.202803
| -425.43724
| -425.425958
| -425.425014
| -425.474452
| 40.064
|
CCC(CO)C(C)C=O
|
CCC(CO)C(C)C=O
| true
|
CCC(C)C(CC)CC
| 130.187
| 36.0948
| 0.8399
| 2
| 1
|
|
45,980
| 3.31002
| 1.34055
| 1.03711
| 0.6961
| 74.77
| -0.2448
| -0.052
| 0.1928
| 1,112.5955
| 0.125046
| -437.912652
| -437.90487
| -437.903926
| -437.945554
| 29.23
|
N=C1OCC(=O)CC=C1
|
N=C1C=CCC(=O)CO1
| false
|
CC1CCCC(C)CC1
|
N=C1C=CCC(=O)CO1
| 125.127
| 32.4427
| 0.50927
| 3
| 1
|
75,040
| 2.5152
| 1.66962
| 1.18622
| 1.7546
| 84.98
| -0.2111
| -0.0257
| 0.1853
| 1,097.1208
| 0.160207
| -385.886306
| -385.878274
| -385.87733
| -385.918767
| 31.267
|
CC1=CC=CCC2OC12
|
CC1=CC=CCC2OC12
| true
|
CC1CCCCC2CC12
|
C1=CCC2OC2C=C1
| 122.167
| 36.175
| 1.66
| 1
| 0
|
115,553
| 2.59198
| 1.15088
| 1.08248
| 2.2953
| 78.54
| -0.2523
| 0.026
| 0.2783
| 1,252.7652
| 0.15544
| -422.960303
| -422.950296
| -422.949352
| -422.995666
| 35.904
|
COC1COC1(C)C#C
|
C#CC1(C)OCC1OC
| false
|
CCC1CCC1(C)CC
|
C1COC1
| 126.155
| 33.987
| 0.4235
| 2
| 0
|
116,367
| 3.22191
| 1.20047
| 0.9252
| 1.5593
| 77.48
| -0.2441
| 0.0152
| 0.2593
| 1,297.5491
| 0.171538
| -440.296286
| -440.287476
| -440.286532
| -440.330125
| 32.707
|
CCC1OCCN=CO1
|
CCC1OC=NCCO1
| false
|
CCC1CCCCCC1
|
C1=NCCOCO1
| 129.159
| 34.475
| 0.7976
| 3
| 0
|
11,884
| 4.4304
| 1.66232
| 1.38164
| 4.1862
| 65.05
| -0.2617
| 0.0145
| 0.2762
| 904.4651
| 0.131254
| -383.777504
| -383.770622
| -383.769678
| -383.8087
| 26.497
|
O=C1CCC2(CC2)O1
|
O=C1CCC2(CC2)O1
| true
|
CC1CCC2(CC2)C1
|
O=C1CCC2(CC2)O1
| 112.128
| 27.291
| 0.856
| 2
| 0
|
29,927
| 2.07155
| 1.87844
| 0.99739
| 3.0858
| 86.17
| -0.2086
| -0.0056
| 0.203
| 1,165.382
| 0.135271
| -380.891317
| -380.882053
| -380.881109
| -380.925662
| 33.032
|
CN1C=NC(C)=C1C#C
|
C#Cc1c(C)ncn1C
| false
|
CCC1C(C)CCC1C
|
c1c[nH]cn1
| 120.155
| 35.88
| 0.70982
| 2
| 0
|
30,493
| 3.86133
| 1.1494
| 0.89124
| 4.3159
| 85.57
| -0.1874
| -0.0228
| 0.1646
| 1,279.4095
| 0.136494
| -418.040585
| -418.031987
| -418.031043
| -418.073888
| 32.224
|
CN=C1OC=CC(N)=C1
|
CN=c1cc(N)cco1
| false
|
CCC1CCCC(C)C1
|
N=c1cccco1
| 124.143
| 34.6074
| 0.3923
| 3
| 1
|
123,892
| 3.62025
| 1.58404
| 1.14476
| 1.8019
| 74.33
| -0.2336
| 0.0216
| 0.2552
| 1,027.7205
| 0.14048
| -418.031021
| -418.024223
| -418.023279
| -418.062336
| 26.592
|
C1CN2N=CC=C2CO1
|
c1cc2n(n1)CCOC2
| false
|
C1CCC2CCCC2C1
|
c1cc2n(n1)CCOC2
| 124.143
| 31.883
| 0.4133
| 3
| 0
|
131,732
| 4.9864
| 1.04368
| 0.86768
| 3.0326
| 68.55
| -0.2479
| -0.0808
| 0.1671
| 1,237.5481
| 0.101812
| -470.019532
| -470.011675
| -470.010731
| -470.052501
| 28.28
|
OCC1=NNC(=O)C=N1
|
O=c1cnc(CO)n[nH]1
| false
|
CCC1CCC(C)CC1
|
O=c1cncn[nH]1
| 127.103
| 28.5755
| -1.3428
| 4
| 2
|
95,128
| 2.45358
| 1.52155
| 1.12973
| 3.9966
| 76.03
| -0.2452
| -0.0191
| 0.2261
| 1,118.0991
| 0.159434
| -423.039477
| -423.031016
| -423.030072
| -423.072471
| 32.278
|
OC1CCC2CC12C=O
|
O=CC12CC1CCC2O
| false
|
CCC12CC1CCC2C
|
C1CC2CC2C1
| 126.155
| 31.8448
| 0.3463
| 2
| 1
|
97,205
| 2.2268
| 1.47849
| 1.11988
| 2.4009
| 84.91
| -0.2393
| 0.0371
| 0.2764
| 1,226.4092
| 0.193341
| -404.380224
| -404.370152
| -404.369208
| -404.416306
| 36.653
|
CN=C1OCCC1(C)C
|
CN=C1OCCC1(C)C
| true
|
CCC1CCCC1(C)C
|
N=C1CCCO1
| 127.187
| 37.709
| 1.4612
| 2
| 0
|
55,669
| 2.72223
| 1.03778
| 0.87487
| 5.6822
| 60.72
| -0.2865
| -0.0569
| 0.2296
| 1,287.1461
| 0.086429
| -489.930909
| -489.9216
| -489.920655
| -489.966605
| 31.12
|
NC(=O)OC(C=O)C#N
|
N#CC(C=O)OC(N)=O
| false
|
CCC(CC)CC(C)C
| 128.087
| 26.1334
| -0.82722
| 4
| 1
|
|
27,180
| 3.21721
| 1.3072
| 0.98904
| 1.7142
| 69.29
| -0.1999
| 0.0177
| 0.2176
| 1,140.4514
| 0.11409
| -453.957964
| -453.950282
| -453.949338
| -453.990664
| 28.573
|
OC1=C(NC=N1)C1CO1
|
Oc1nc[nH]c1C1CO1
| false
|
CC1CCCC1C1CC1
|
c1ncc(C2CO2)[nH]1
| 126.115
| 28.9455
| 0.1866
| 3
| 2
|
21,446
| 5.92523
| 1.50656
| 1.20115
| 5.5158
| 65.75
| -0.2206
| -0.013
| 0.2076
| 929.9795
| 0.097008
| -394.768122
| -394.761219
| -394.760275
| -394.800184
| 24.697
|
N=CNC1=CC=NO1
|
N=CNc1ccno1
| false
|
CCCC1CCCC1
|
c1cnoc1
| 111.104
| 28.9094
| 0.69357
| 3
| 2
|
10,532
| 2.68379
| 1.34868
| 1.04429
| 2.6529
| 71.32
| -0.2588
| 0.0706
| 0.3294
| 1,185.1741
| 0.175534
| -386.113631
| -386.104061
| -386.103117
| -386.148595
| 34.346
|
OCCC1(CO)CC1
|
OCCC1(CO)CC1
| true
|
CCCC1(CC)CC1
|
C1CC1
| 116.16
| 30.4556
| 0.1413
| 2
| 2
|
32,912
| 4.12325
| 0.8412
| 0.73605
| 1.8115
| 83.46
| -0.2231
| 0.0132
| 0.2363
| 1,612.5896
| 0.170742
| -403.205862
| -403.196393
| -403.195449
| -403.241206
| 33.791
|
CCCC1=NC=C(C)O1
|
CCCc1ncc(C)o1
| false
|
CCCC1CCC(C)C1
|
c1cocn1
| 125.171
| 35.235
| 1.93552
| 2
| 0
|
36,394
| 4.83135
| 0.79102
| 0.74104
| 0.6277
| 89.49
| -0.2549
| 0.0548
| 0.3097
| 1,579.1883
| 0.181328
| -349.898385
| -349.889216
| -349.888272
| -349.932766
| 35.256
|
C#CCC1CC2(CC2)C1
|
C#CCC1CC2(CC2)C1
| true
|
CCCC1CC2(CC2)C1
|
C1CC2(C1)CC2
| 120.195
| 37.841
| 2.1999
| 0
| 0
|
64,898
| 2.04709
| 1.72424
| 1.09465
| 5.2116
| 75.19
| -0.2887
| -0.0138
| 0.2749
| 1,112.0546
| 0.122539
| -396.934137
| -396.924721
| -396.923777
| -396.968132
| 33.609
|
CC1(NC1(C)C#N)C#N
|
CC1(C#N)NC1(C)C#N
| false
|
CCC1(C)CC1(C)CC
|
C1CN1
| 121.143
| 31.1717
| 0.15416
| 3
| 1
|
743
| 9.72565
| 3.72581
| 2.7397
| 2.7404
| 40.37
| -0.3198
| -0.0698
| 0.25
| 446.7216
| 0.061106
| -317.361117
| -317.356099
| -317.355155
| -317.389628
| 16.782
|
CC1=NON=N1
|
Cc1nnon1
| false
|
CC1CCCC1
|
c1nnon1
| 85.066
| 16.83
| -0.22698
| 4
| 0
|
68,058
| 1.99295
| 1.79724
| 1.13207
| 1.8638
| 82.63
| -0.2497
| 0.0475
| 0.2972
| 1,130.9776
| 0.157146
| -385.815852
| -385.806891
| -385.805947
| -385.848841
| 35.106
|
CC12CC(O)(C1)C2C#C
|
C#CC1C2(C)CC1(O)C2
| false
|
CCC1C2(C)CC1(C)C2
|
C1C2CC1C2
| 122.167
| 34.6138
| 0.7806
| 1
| 1
|
119,834
| 4.29308
| 0.85762
| 0.79039
| 1.5963
| 81.02
| -0.2124
| 0.0651
| 0.2774
| 1,555.4479
| 0.183319
| -420.436482
| -420.426988
| -420.426044
| -420.471357
| 34.781
|
CCOC1=NCC(C)N1
|
CCOC1=NCC(C)N1
| true
|
CCCC1CCC(C)C1
|
C1=NCCN1
| 128.175
| 36.5257
| 0.3706
| 3
| 1
|
23,816
| 3.37026
| 2.28692
| 1.36243
| 1.1002
| 58.62
| -0.2455
| -0.0661
| 0.1793
| 791.0759
| 0.072267
| -438.642949
| -438.636876
| -438.635931
| -438.673333
| 22.634
|
FC1=CON=CC1=N
|
N=c1cnocc1F
| false
|
CC1CCCCC1C
|
N=c1cconc1
| 114.079
| 22.3157
| 0.29317
| 3
| 1
|
133,631
| 3.87146
| 0.70036
| 0.68633
| 2.2152
| 65.06
| -0.2862
| 0.0884
| 0.3746
| 1,639.3433
| 0.143782
| -533.456379
| -533.447373
| -533.446428
| -533.491578
| 32.67
|
FC(F)(F)CCC1CC1
|
FC(F)(F)CCC1CC1
| true
|
CC(C)(C)CCC1CC1
|
C1CC1
| 138.132
| 28.013
| 2.7389
| 0
| 0
|
89,981
| 2.58726
| 1.25692
| 1.11609
| 0.141
| 92.28
| -0.259
| 0.0785
| 0.3375
| 1,284.5307
| 0.229046
| -352.344828
| -352.335277
| -352.334333
| -352.378763
| 37.509
|
CC1CC2(CCC2)C1C
|
CC1CC2(CCC2)C1C
| true
|
CC1CC2(CCC2)C1C
|
C1CC2(C1)CCC2
| 124.227
| 39.229
| 2.8326
| 0
| 0
|
59,209
| 3.26367
| 1.19037
| 1.08109
| 1.305
| 82.51
| -0.2229
| 0.0155
| 0.2384
| 1,214.4545
| 0.182991
| -387.051789
| -387.043352
| -387.042408
| -387.084807
| 33.615
|
CC(O)C1C2CC1C=C2
|
CC(O)C1C2C=CC1C2
| false
|
CC(C)C1C2CCC1C2
|
C1=CC2CC1C2
| 124.183
| 35.9078
| 1.1893
| 1
| 1
|
6,192
| 3.76424
| 1.54826
| 1.46356
| 3.2021
| 72.33
| -0.2537
| 0.0326
| 0.2863
| 963.562
| 0.165804
| -365.097538
| -365.089464
| -365.08852
| -365.129558
| 31.032
|
CC1(C)COC(=N)C1
|
CC1(C)COC(=N)C1
| true
|
CC1CCC(C)(C)C1
|
N=C1CCCO1
| 113.16
| 32.0767
| 1.41017
| 2
| 1
|
18,253
| 4.52059
| 1.67189
| 1.37378
| 2.7628
| 65.49
| -0.2486
| -0.0093
| 0.2393
| 911.4802
| 0.130198
| -383.701367
| -383.694134
| -383.69319
| -383.733151
| 26.728
|
COC1C=CC2OC12
|
COC1C=CC2OC12
| true
|
CCC1CCC2CC12
|
C1=CC2OC2C1
| 112.128
| 28.598
| 0.3386
| 2
| 0
|
37,956
| 3.06349
| 2.03773
| 1.54392
| 3.9397
| 68.17
| -0.237
| -0.0104
| 0.2266
| 860.7675
| 0.125972
| -437.802904
| -437.796492
| -437.795548
| -437.833388
| 26.301
|
C1CN=C2OC3C(O1)C23
|
C1COC2C3OC(=N1)C23
| false
|
C1CCC2C3CC(C1)C23
|
C1COC2C3OC(=N1)C23
| 125.127
| 30.405
| -0.1877
| 3
| 0
|
220
| 4.48834
| 2.74542
| 2.74525
| 3.9525
| 56.9
| -0.3156
| 0.0438
| 0.3594
| 602.0353
| 0.129886
| -250.585843
| -250.578524
| -250.57758
| -250.616127
| 26.404
|
CC(C)(C)C#N
|
CC(C)(C)C#N
| true
|
CCC(C)(C)C
| 83.134
| 25.068
| 1.55608
| 1
| 0
|
|
82,583
| 2.296
| 2.19244
| 1.73949
| 1.0381
| 80.04
| -0.2226
| -0.0083
| 0.2143
| 894.0806
| 0.161654
| -385.836977
| -385.83012
| -385.829176
| -385.867696
| 29.093
|
OC1C2CC3=CCC1C23
|
OC1C2CC=C3CC1C32
| false
|
CC1C2CCC3CC1C32
|
C1=C2CC3CC(C1)C23
| 122.167
| 33.7938
| 0.9433
| 1
| 1
|
76,518
| 2.91024
| 1.26645
| 1.21832
| 3.0767
| 72.25
| -0.2327
| 0.0258
| 0.2586
| 1,116.0969
| 0.147383
| -439.077355
| -439.068795
| -439.067851
| -439.110554
| 31.941
|
CC1C(O)C11CN=CO1
|
CC1C(O)C12CN=CO2
| false
|
CC1C(C)C12CCCC2
|
C1=NCC2(CC2)O1
| 127.143
| 32.3458
| -0.2057
| 3
| 1
|
22,986
| 2.50411
| 1.16865
| 0.96802
| 2.9681
| 73.15
| -0.2312
| -0.021
| 0.2103
| 1,257.8364
| 0.133619
| -455.08792
| -455.078511
| -455.077567
| -455.123223
| 33.344
|
CC(=O)C1NCC1=NO
|
CC(=O)C1NCC1=NO
| true
|
CCC1CCC1C(C)C
|
N=C1CNC1
| 128.131
| 31.6932
| -0.6226
| 4
| 2
|
60,902
| 3.14618
| 1.1331
| 1.0396
| 3.6345
| 80.57
| -0.2379
| 0.0287
| 0.2665
| 1,245.2898
| 0.170903
| -403.143877
| -403.134929
| -403.133985
| -403.177959
| 33.14
|
CN(C=O)C12CC1CC2
|
CN(C=O)C12CCC1C2
| false
|
CCC(C)C12CCC1C2
|
C1CC2CC12
| 125.171
| 33.899
| 0.6271
| 1
| 0
|
35,301
| 5.77504
| 0.99068
| 0.92875
| 1.5854
| 84.12
| -0.238
| 0.0046
| 0.2426
| 1,240.519
| 0.122279
| -363.494243
| -363.485881
| -363.484937
| -363.526994
| 32.197
|
C#CC1CC2(CN12)C#C
|
C#CC1CC2(C#C)CN12
| false
|
CCC1CC2(CC)CC12
|
C1CN2CC12
| 117.151
| 35.508
| 0.0795
| 1
| 0
|
122,497
| 4.67301
| 0.62441
| 0.57741
| 2.6356
| 75.4
| -0.2616
| -0.0433
| 0.2184
| 1,912.5323
| 0.155473
| -460.136301
| -460.126217
| -460.125273
| -460.172967
| 34.458
|
CCOCC1OC1C=O
|
CCOCC1OC1C=O
| true
|
CCCCC1CC1CC
|
C1CO1
| 130.143
| 31.218
| -0.0108
| 3
| 0
|
40,027
| 3.37439
| 1.56608
| 1.45634
| 1.7848
| 81.29
| -0.2195
| 0.0878
| 0.3073
| 989.0292
| 0.17383
| -365.960619
| -365.953742
| -365.952797
| -365.991574
| 29.143
|
C1CC11CC2CN3C2C13
|
C1C2CC3(CC3)C3C2N13
| false
|
C1C2CC3(CC3)C3C1C23
|
C1C2CC3(CC3)C3C2N13
| 121.183
| 34.056
| 0.8529
| 1
| 0
|
110,929
| 2.41416
| 1.17724
| 0.97534
| 2.7197
| 82.03
| -0.232
| 0.0673
| 0.2993
| 1,337.4391
| 0.194376
| -404.293631
| -404.284178
| -404.283234
| -404.328293
| 35.528
|
CCC1C2CC(CO)N12
|
CCC1C2CC(CO)N12
| true
|
CCC1CC2C(CC)C12
|
C1CN2CC12
| 127.187
| 35.1968
| 0.2138
| 2
| 1
|
12,303
| 3.10643
| 2.3628
| 1.41469
| 3.7198
| 56.2
| -0.2627
| -0.0769
| 0.1858
| 815.2946
| 0.096103
| -435.744712
| -435.737953
| -435.737009
| -435.776308
| 24.375
|
N=C1OCOCC1=O
|
N=C1OCOCC1=O
| true
|
CC1CCCCC1C
|
N=C1OCOCC1=O
| 115.088
| 24.6377
| -0.46293
| 4
| 1
|
46,524
| 3.81161
| 1.23938
| 1.06822
| 4.8716
| 68.88
| -0.2398
| 0.061
| 0.3008
| 1,120.2088
| 0.137897
| -455.168843
| -455.160745
| -455.159801
| -455.202172
| 30.155
|
O=C1NCC2(CO2)CN1
|
O=C1NCC2(CN1)CO2
| false
|
CC1CCC2(CC1)CC2
|
O=C1NCC2(CN1)CO2
| 128.131
| 30.0844
| -0.9318
| 2
| 2
|
35,113
| 3.1145
| 1.39075
| 1.08598
| 4.4244
| 80.68
| -0.2627
| 0.0025
| 0.2652
| 1,118.0324
| 0.15009
| -364.830129
| -364.822485
| -364.821541
| -364.862459
| 29.768
|
N#CC1C=CCC2CC12
|
N#CC1C=CCC2CC12
| true
|
CCC1CCCC2CC12
|
C1=CCC2CC2C1
| 119.167
| 34.457
| 1.72218
| 1
| 0
|
116,042
| 2.58553
| 1.45354
| 1.06289
| 2.8136
| 73.54
| -0.2455
| 0.0079
| 0.2533
| 1,168.0724
| 0.158866
| -460.152535
| -460.143628
| -460.142684
| -460.186137
| 33.039
|
COC1OCC=CC1O
|
COC1OCC=CC1O
| true
|
CCC1CCCCC1C
|
C1=CCOCC1
| 130.143
| 31.8958
| -0.0938
| 3
| 1
|
19,251
| 2.81409
| 2.14906
| 1.65234
| 2.6239
| 71.49
| -0.2379
| -0.0202
| 0.2177
| 863.4848
| 0.153207
| -347.783803
| -347.775958
| -347.775014
| -347.816233
| 29.194
|
CC1C2CC2C1C=O
|
CC1C(C=O)C2CC12
| false
|
CCC1C(C)C2CC12
|
C1CC2CC12
| 110.156
| 30.315
| 1.0873
| 1
| 0
|
62,962
| 2.06572
| 1.90543
| 1.44431
| 2.594
| 78.78
| -0.2309
| 0.0696
| 0.3004
| 1,026.9773
| 0.16951
| -403.084674
| -403.076054
| -403.07511
| -403.117092
| 34.461
|
CC1(O)C2CN2C11CC1
|
CC1(O)C2CN2C12CC2
| false
|
CC1(C)C2CC2C12CC2
|
C1C2CC3(CC3)N12
| 125.171
| 33.0828
| -0.0322
| 2
| 1
|
103,446
| 3.53363
| 1.20364
| 1.18319
| 1.3521
| 75.27
| -0.2415
| -0.0037
| 0.2378
| 1,125.9259
| 0.160173
| -419.187767
| -419.179394
| -419.17845
| -419.220563
| 32.123
|
CC1(CO)C2CN=CN12
|
CC1(CO)C2CN=CN21
| false
|
CCC1(C)C2CCCC21
|
C1=NCC2CN12
| 126.159
| 34.4768
| -0.5365
| 3
| 1
|
4,021
| 3.26732
| 1.40667
| 1.10398
| 3.6702
| 68.16
| -0.2637
| -0.0096
| 0.2542
| 1,073.4763
| 0.128017
| -379.902336
| -379.89309
| -379.892146
| -379.936783
| 32.14
|
CC(C#N)C(C)=NO
|
CC(=NO)C(C)C#N
| false
|
CCC(C)C(C)CC
| 112.132
| 29.6725
| 0.99618
| 3
| 1
|
|
37,305
| 2.86181
| 2.22191
| 1.85199
| 1.794
| 73.68
| -0.2205
| 0.0159
| 0.2364
| 813.4185
| 0.138983
| -384.651616
| -384.645751
| -384.644807
| -384.68145
| 25.614
|
O1C2C1C1C=CC3C2C13
|
C1=CC2C3C1C1OC1C23
| false
|
C1CC2C3C1C1CC1C23
|
C1=CC2C3C1C1OC1C23
| 120.151
| 31.761
| 0.8156
| 1
| 0
|
41,886
| 2.45009
| 1.90109
| 1.4297
| 3.2933
| 71.66
| -0.2353
| 0.0197
| 0.255
| 959.6581
| 0.150172
| -439.065551
| -439.058172
| -439.057227
| -439.097556
| 28.264
|
C1OC2CN=COCC12
|
C1=NCC2OCC2CO1
| false
|
C1CCC2CCC2CC1
|
C1=NCC2OCC2CO1
| 127.143
| 32.541
| 0.0599
| 3
| 0
|
93,739
| 2.94313
| 1.25865
| 1.12025
| 2.3404
| 71.62
| -0.2462
| -0.0323
| 0.2139
| 1,171.5931
| 0.156425
| -460.182267
| -460.172796
| -460.171852
| -460.217302
| 34.053
|
CC1OCC(C)(O1)C=O
|
CC1OCC(C)(C=O)O1
| false
|
CCC1(C)CCC(C)C1
|
C1COCO1
| 130.143
| 30.968
| 0.3368
| 3
| 0
|
104,345
| 3.04738
| 1.30929
| 1.17016
| 1.4523
| 79.85
| -0.2434
| 0.0236
| 0.267
| 1,163.3251
| 0.181594
| -424.230758
| -424.221626
| -424.220681
| -424.264126
| 35.062
|
COC1(C)CC=CCO1
|
COC1(C)CC=CCO1
| true
|
CCC1(C)CCCCC1
|
C1=CCOCC1
| 128.171
| 35.123
| 1.3255
| 2
| 0
|
77,784
| 2.8371
| 1.36809
| 1.09385
| 4.5254
| 77.07
| -0.2649
| -0.0259
| 0.239
| 1,113.9751
| 0.124009
| -396.902252
| -396.894002
| -396.893057
| -396.935087
| 30.735
|
CC1N2C(=N)CC12C#N
|
CC1N2C(=N)CC12C#N
| true
|
CCC12CC(C)C1C2C
|
N=C1CC2CN12
| 121.143
| 31.9887
| 0.33385
| 2
| 1
|
11,685
| 5.4561
| 1.4777
| 1.34592
| 3.6411
| 66.34
| -0.2554
| -0.0245
| 0.2309
| 889.1917
| 0.094121
| -361.406196
| -361.399253
| -361.398309
| -361.437264
| 26.289
|
O=C1CC2(CN12)C#C
|
C#CC12CC(=O)N1C2
| false
|
CCC12CC(C)C1C2
|
O=C1CC2CN12
| 107.112
| 27.894
| -0.3957
| 1
| 0
|
37,199
| 2.64481
| 2.00399
| 1.71355
| 1.7119
| 77.02
| -0.2238
| 0.0662
| 0.29
| 897.9211
| 0.160204
| -385.795385
| -385.788439
| -385.787495
| -385.826265
| 29.094
|
C1CC23CCC12C1OC31
|
C1CC23CCC12C1OC13
| false
|
C1C2C1C13CCC21CC3
|
C1CC23CCC12C1OC13
| 122.167
| 31.995
| 1.3278
| 1
| 0
|
91,587
| 3.16314
| 1.10997
| 0.95399
| 2.5674
| 69.42
| -0.2496
| -0.0054
| 0.2442
| 1,242.141
| 0.133487
| -458.935793
| -458.927185
| -458.926241
| -458.96954
| 31.36
|
CC1OC2CC12OC=O
|
CC1OC2CC12OC=O
| true
|
CCCC12CC1CC2C
|
C1OC2CC12
| 128.127
| 28.832
| 0.0892
| 3
| 0
|
118,956
| 3.16144
| 0.89421
| 0.84624
| 2.2495
| 74.78
| -0.2457
| 0.0567
| 0.3024
| 1,466.073
| 0.179802
| -461.338109
| -461.327712
| -461.326767
| -461.374064
| 37.478
|
CC1OCC1(O)CCO
|
CC1OCC1(O)CCO
| true
|
CCCC1(C)CCC1C
|
C1COC1
| 132.159
| 32.0666
| -0.4814
| 3
| 2
|
64,321
| 2.67603
| 1.46764
| 1.19712
| 1.5237
| 75.37
| -0.2507
| 0.0043
| 0.255
| 1,108.3385
| 0.171316
| -440.29316
| -440.284377
| -440.283433
| -440.326143
| 34.061
|
CC1(O)CCN=COC1
|
CC1(O)CCN=COC1
| true
|
CC1(C)CCCCCC1
|
C1=NCCCCO1
| 129.159
| 34.5518
| 0.186
| 3
| 1
|
49,310
| 3.30153
| 1.18355
| 0.90227
| 3.3065
| 73.74
| -0.2539
| -0.0621
| 0.1917
| 1,236.2723
| 0.136239
| -458.966233
| -458.958158
| -458.957214
| -458.999519
| 29.542
|
O=CC1=CCOCOC1
|
O=CC1=CCOCOC1
| true
|
CCC1CCCCCC1
|
C1=CCOCOC1
| 128.127
| 30.918
| 0.116
| 3
| 0
|
110,464
| 3.84217
| 1.35409
| 1.22044
| 1.8971
| 79.97
| -0.2216
| 0.076
| 0.2976
| 1,095.8371
| 0.172876
| -365.957753
| -365.950417
| -365.949472
| -365.989628
| 29.702
|
CCC1C2C3C2N2C3C12
|
CCC1C2C3C2N2C1C32
| false
|
CCC1C2C3C2C2C1C32
|
C1C2C3C2N2C1C32
| 121.183
| 33.964
| 0.7072
| 1
| 0
|
88,791
| 2.85743
| 1.31545
| 1.08177
| 1.0599
| 77.13
| -0.2315
| 0.0175
| 0.249
| 1,171.525
| 0.159484
| -419.170643
| -419.162089
| -419.161145
| -419.204085
| 32.145
|
CC1CN1C1COC1=N
|
CC1CN1C1COC1=N
| true
|
CC1CCC1C1CC1C
|
N=C1OCC1N1CC1
| 126.159
| 33.6347
| 0.06657
| 3
| 1
|
48,194
| 2.67492
| 0.83015
| 0.65356
| 3.219
| 83.21
| -0.27
| -0.0732
| 0.1969
| 1,580.8444
| 0.074041
| -398.299653
| -398.290501
| -398.289556
| -398.334864
| 31.043
|
O=CC(C#N)C#CC#C
|
C#CC#CC(C#N)C=O
| false
|
CCCCC(CC)CC
| 117.107
| 31.776
| -0.03832
| 2
| 0
|
|
103,012
| 2.18311
| 1.43765
| 1.20355
| 2.8697
| 66.4
| -0.2566
| -0.004
| 0.2525
| 1,094.6577
| 0.121844
| -474.989126
| -474.979779
| -474.978835
| -475.023095
| 33.628
|
COC1(C#N)C(O)C1O
|
COC1(C#N)C(O)C1O
| true
|
CCC1(CC)C(C)C1C
|
C1CC1
| 129.115
| 27.3666
| -1.36942
| 4
| 2
|
67,582
| 2.2865
| 2.23725
| 1.53502
| 1.3583
| 74.03
| -0.2188
| 0.0683
| 0.2872
| 925.6558
| 0.147982
| -401.889876
| -401.882401
| -401.881457
| -401.921243
| 30.324
|
CC12C3C4C(CN13)C24O
|
CC12C3C4C(CN31)C42O
| false
|
CC12C3CC4C(C31)C42C
|
C1C2C3C2C2C3N12
| 123.155
| 30.8288
| -0.5664
| 2
| 1
|
131,300
| 4.34943
| 1.01846
| 0.91031
| 3.017
| 61.22
| -0.2785
| -0.0486
| 0.2299
| 1,200.7243
| 0.078818
| -464.971968
| -464.964515
| -464.96357
| -465.005066
| 26.042
|
OC1=NN(CC#N)N=N1
|
N#CCn1nnc(O)n1
| false
|
CCCC1CCC(C)C1
|
c1nn[nH]n1
| 125.091
| 25.0948
| -1.09772
| 6
| 1
|
60,342
| 2.8911
| 0.72651
| 0.68382
| 1.3814
| 92.7
| -0.2613
| 0.0706
| 0.332
| 1,860.5452
| 0.24862
| -390.70955
| -390.697517
| -390.696572
| -390.746938
| 44.993
|
CC(O)CCC(C)(C)C
|
CC(O)CCC(C)(C)C
| true
|
CC(C)CCC(C)(C)C
| 130.231
| 40.3698
| 2.1935
| 1
| 1
|
|
73,364
| 2.45581
| 1.96199
| 1.58926
| 1.3119
| 72.66
| -0.2341
| 0.0636
| 0.2977
| 927.8977
| 0.161424
| -423.020642
| -423.013415
| -423.012471
| -423.051866
| 29.821
|
OC12CCC3C(OC1)C23
|
OC12CCC3C(OC1)C32
| false
|
CC12CCC3C(CC1)C32
|
C1CC2C3OCC1C23
| 126.155
| 30.9038
| 0.1561
| 2
| 1
|
40,544
| 3.52862
| 1.19784
| 1.02437
| 0.3062
| 89.71
| -0.2081
| 0.0293
| 0.2374
| 1,243.5147
| 0.184497
| -349.944139
| -349.936244
| -349.9353
| -349.976723
| 31.772
|
C1CC1C1=CCC2CC12
|
C1=C(C2CC2)C2CC2C1
| false
|
C1CC1C1CCC2CC21
|
C1=C(C2CC2)C2CC2C1
| 120.195
| 37.021
| 2.3626
| 0
| 0
|
130,241
| 3.2605
| 1.48133
| 1.01944
| 2.5041
| 70.93
| -0.2291
| -0.0469
| 0.1822
| 1,078.3505
| 0.102472
| -466.178933
| -466.171114
| -466.17017
| -466.211365
| 29.833
|
NC1=NOC(=N)NC1=N
|
N=c1[nH]c(=N)c(N)no1
| false
|
CC1CCC(C)C(C)C1
|
N=c1cnoc(=N)[nH]1
| 127.107
| 26.9755
| -1.45616
| 5
| 4
|
70,446
| 2.89044
| 1.24072
| 1.01802
| 1.7071
| 82.72
| -0.2409
| 0.0878
| 0.3286
| 1,257.1149
| 0.181815
| -387.046896
| -387.038147
| -387.037203
| -387.08044
| 33.746
|
CC12OC1CC2C1CC1
|
CC12OC1CC2C1CC1
| true
|
CC12CC1CC2C1CC1
|
C1CC1C1CC2OC21
| 124.183
| 34.109
| 1.5738
| 1
| 0
|
40,708
| 5.38189
| 0.80492
| 0.77062
| 1.7487
| 84.18
| -0.2585
| 0.0847
| 0.3432
| 1,534.0168
| 0.182354
| -387.040426
| -387.031834
| -387.03089
| -387.074358
| 32.949
|
C1OC1C1CC2(CC2)C1
|
C1OC1C1CC2(CC2)C1
| true
|
C1CC1C1CC2(CC2)C1
|
C1OC1C1CC2(CC2)C1
| 124.183
| 34.131
| 1.5754
| 1
| 0
|
76,660
| 2.83657
| 0.98962
| 0.83345
| 2.6784
| 83.32
| -0.2238
| -0.0113
| 0.2124
| 1,461.8846
| 0.190929
| -404.336538
| -404.325766
| -404.324822
| -404.373244
| 38.324
|
CC1C(CC(C)=O)N1C
|
CC(=O)CC1C(C)N1C
| false
|
CC(C)CC1C(C)C1C
|
C1CN1
| 127.187
| 36.311
| 0.668
| 2
| 0
|
114,529
| 2.55441
| 1.36987
| 1.07289
| 1.6928
| 70.64
| -0.25
| 0.0529
| 0.303
| 1,159.3244
| 0.15924
| -460.112328
| -460.103783
| -460.102839
| -460.14576
| 32.535
|
OCC1OC2CC(O)C12
|
OCC1OC2CC(O)C12
| true
|
CCC1CC2CC(C)C12
|
C1CC2OCC12
| 130.143
| 29.8606
| -0.8731
| 3
| 2
|
650
| 5.58407
| 4.58758
| 4.13652
| 1.6655
| 52.01
| -0.2427
| 0.0923
| 0.335
| 437.149
| 0.122563
| -270.411205
| -270.406628
| -270.405684
| -270.438825
| 18.387
|
C1C2CCC1O2
|
C1CC2CC1O2
| false
|
C1CC2CC1C2
|
C1CC2CC1O2
| 84.118
| 22.512
| 0.9377
| 1
| 0
|
41,373
| 2.33742
| 1.83439
| 1.76561
| 1.3499
| 80.25
| -0.2357
| 0.0773
| 0.313
| 961.9795
| 0.184637
| -387.067356
| -387.059907
| -387.058963
| -387.099016
| 30.761
|
C1CC23CCC12CCO3
|
C1CC23CCC2(CC3)O1
| false
|
C1CC23CCC2(C1)CC3
|
C1CC23CCC2(CC3)O1
| 124.183
| 34.201
| 1.7195
| 1
| 0
|
86,246
| 2.03961
| 1.44632
| 1.08778
| 3.4762
| 78.26
| -0.2366
| -0.0149
| 0.2218
| 1,213.6817
| 0.181901
| -424.249871
| -424.240376
| -424.239432
| -424.284834
| 35.208
|
CC1CC(O)CC1C=O
|
CC1CC(O)CC1C=O
| true
|
CCC1CC(C)CC1C
|
C1CCCC1
| 128.171
| 33.9588
| 0.5923
| 2
| 1
|
88,578
| 3.64756
| 1.08804
| 0.99054
| 2.6487
| 74.27
| -0.245
| 0.0066
| 0.2516
| 1,257.4597
| 0.147808
| -439.08215
| -439.073632
| -439.072688
| -439.116287
| 30.535
|
CC1OC1C1=NCCO1
|
CC1OC1C1=NCCO1
| true
|
CC1CC1C1CCCC1
|
C1COC(C2CO2)=N1
| 127.143
| 32.589
| 0.2024
| 3
| 0
|
40,757
| 2.65871
| 1.32263
| 0.99701
| 1.7651
| 83.03
| -0.2599
| 0.0848
| 0.3446
| 1,249.296
| 0.182415
| -387.040696
| -387.032048
| -387.031104
| -387.074736
| 32.96
|
C1OC1C1CCC11CC1
|
C1OC1C1CCC12CC2
| false
|
C1CC1C1CCC12CC2
|
C1OC1C1CCC12CC2
| 124.183
| 34.131
| 1.5754
| 1
| 0
|
31,755
| 4.56619
| 0.88728
| 0.7527
| 1.9079
| 70.81
| -0.2303
| 0.0117
| 0.242
| 1,467.0186
| 0.136538
| -455.163254
| -455.154017
| -455.153073
| -455.19859
| 32.101
|
NCC1=NC(CO)=CO1
|
NCc1nc(CO)co1
| false
|
CCC1CCC(CC)C1
|
c1cocn1
| 128.131
| 30.3172
| -0.3744
| 4
| 2
|
7,190
| 5.88576
| 0.75833
| 0.70459
| 3.1943
| 65.51
| -0.2447
| -0.0218
| 0.2229
| 1,540.2312
| 0.150495
| -422.07473
| -422.064899
| -422.063955
| -422.110402
| 33.554
|
OCCC(O)CC=O
|
O=CCC(O)CCO
| false
|
CCCC(C)CCC
| 118.132
| 28.3906
| -0.6813
| 3
| 2
|
|
47,312
| 3.23365
| 1.27161
| 0.98598
| 1.7818
| 68.92
| -0.238
| -0.0269
| 0.2111
| 1,157.5019
| 0.138161
| -455.203329
| -455.19503
| -455.194086
| -455.236985
| 30.648
|
O=C1CCNC(=O)NC1
|
O=C1CCNC(=O)NC1
| true
|
CC1CCCC(C)CC1
|
O=C1CCNC(=O)NC1
| 128.131
| 31.0254
| -0.7416
| 2
| 2
|
112,541
| 2.97724
| 1.09936
| 0.99087
| 2.7026
| 72.22
| -0.239
| -0.0375
| 0.2016
| 1,271.7464
| 0.156714
| -460.165179
| -460.15543
| -460.154486
| -460.199918
| 35.78
|
CC1(O)CC(CO)C1=O
|
CC1(O)CC(CO)C1=O
| true
|
CCC1CC(C)(C)C1C
|
O=C1CCC1
| 130.143
| 30.8236
| -0.6813
| 3
| 2
|
125,512
| 4.10052
| 0.98513
| 0.89786
| 3.3026
| 72.02
| -0.2698
| -0.0127
| 0.2571
| 1,292.8597
| 0.113826
| -413.026506
| -413.018192
| -413.017248
| -413.060893
| 28.735
|
CC1=NN(CC#N)C=N1
|
Cc1ncn(CC#N)n1
| false
|
CCCC1CCC(C)C1
|
c1nc[nH]n1
| 122.131
| 30.372
| 0.1101
| 4
| 0
|
28,169
| 5.2568
| 1.31319
| 1.05763
| 2.9772
| 74.53
| -0.1956
| 0.018
| 0.2136
| 1,084.941
| 0.114736
| -416.851734
| -416.844385
| -416.843441
| -416.883496
| 27.822
|
CC1=NC2=C(NC=C2)O1
|
Cc1nc2cc[nH]c2o1
| false
|
CC1CC2CCCC2C1
|
c1cc2ncoc2[nH]1
| 122.127
| 33.0967
| 1.46432
| 2
| 1
|
19,808
| 4.10153
| 2.05096
| 1.81865
| 4.0909
| 64.16
| -0.222
| -0.0148
| 0.2071
| 756.1089
| 0.11962
| -362.605335
| -362.599166
| -362.598222
| -362.635574
| 24.64
|
O=C1CC2C3NC3C12
|
O=C1CC2C3NC3C12
| true
|
CC1CC2C3CC3C12
|
O=C1CC2C3NC3C12
| 109.128
| 27.3157
| -0.4544
| 2
| 1
|
50,161
| 3.84187
| 1.10894
| 1.00627
| 3.7266
| 68.81
| -0.2524
| -0.035
| 0.2174
| 1,188.4121
| 0.134136
| -458.922549
| -458.914201
| -458.913256
| -458.957147
| 29.641
|
O=CC1CC2(COC2)O1
|
O=CC1CC2(COC2)O1
| true
|
CCC1CC2(CCC2)C1
|
C1CC2(COC2)O1
| 128.127
| 29.104
| -0.2568
| 3
| 0
|
38,310
| 2.86954
| 1.92519
| 1.90594
| 0.9833
| 72.09
| -0.2329
| 0.0722
| 0.3051
| 853.5156
| 0.164141
| -422.99599
| -422.990091
| -422.989146
| -423.025829
| 26.365
|
C1C2OC1C1CC2CO1
|
C1OC2CC1C1CC2O1
| false
|
C1CC2CC1C1CC2C1
|
C1OC2CC1C1CC2O1
| 126.155
| 31.125
| 0.5626
| 2
| 0
|
15,842
| 4.3696
| 0.95758
| 0.83499
| 0.2623
| 71.61
| -0.257
| 0.0748
| 0.3317
| 1,386.983
| 0.175425
| -386.117335
| -386.107757
| -386.106813
| -386.152207
| 34.279
|
OCCC(O)C1CC1
|
OCCC(O)C1CC1
| true
|
CCCC(C)C1CC1
|
C1CC1
| 116.16
| 30.4336
| 0.1397
| 2
| 2
|
63,313
| 2.47822
| 1.60768
| 1.29707
| 3.3901
| 80.33
| -0.2487
| 0.0294
| 0.2782
| 1,079.4854
| 0.171057
| -403.173506
| -403.165032
| -403.164088
| -403.206038
| 33.615
|
CC1(C)OC(=N)C2CC12
|
CC1(C)OC(=N)C2CC21
| false
|
CC1CC(C)(C)C2CC12
|
N=C1OCC2CC12
| 125.171
| 34.4877
| 1.40857
| 2
| 1
|
41,740
| 3.67312
| 1.45695
| 1.24313
| 1.3396
| 73.82
| -0.2229
| 0.081
| 0.304
| 1,044.7006
| 0.162024
| -423.017078
| -423.009987
| -423.009043
| -423.048347
| 28.628
|
C1CC2C3OCOC23C1
|
C1CC2C3OCOC23C1
| true
|
C1CC2C3CCCC23C1
|
C1CC2C3OCOC23C1
| 126.155
| 30.897
| 0.9118
| 2
| 0
|
85,166
| 2.30814
| 1.33478
| 0.96089
| 2.7286
| 83.27
| -0.232
| -0.0149
| 0.2171
| 1,295.7572
| 0.181396
| -387.089284
| -387.08005
| -387.079106
| -387.124013
| 34.589
|
CC1CC(=O)C1C1CC1
|
CC1CC(=O)C1C1CC1
| true
|
CC1CC(C)C1C1CC1
|
O=C1CCC1C1CC1
| 124.183
| 35.002
| 1.6215
| 1
| 0
|
92,452
| 2.26552
| 1.77072
| 1.45497
| 1.4847
| 76.39
| -0.2413
| 0.0766
| 0.3179
| 1,028.4138
| 0.185027
| -424.242424
| -424.234544
| -424.2336
| -424.274267
| 32.308
|
CC1OC2CCC1C2O
|
CC1OC2CCC1C2O
| true
|
CC1CC2CCC1C2C
|
C1CC2CC1CO2
| 128.171
| 33.0658
| 0.5446
| 2
| 1
|
121,785
| 2.82235
| 0.75156
| 0.61559
| 4.8559
| 73.72
| -0.2837
| -0.0104
| 0.2733
| 1,720.7761
| 0.134612
| -418.021747
| -418.011684
| -418.01074
| -418.057997
| 34.146
|
OCCCC(C#N)C#N
|
N#CC(C#N)CCCO
| false
|
CCCCC(CC)CC
| 124.143
| 31.0358
| 0.42226
| 3
| 1
|
|
112,402
| 2.23986
| 1.47643
| 0.94792
| 2.1378
| 67.79
| -0.2525
| 0.0026
| 0.255
| 1,184.9105
| 0.12604
| -471.262249
| -471.253821
| -471.252877
| -471.295728
| 31.109
|
OCC1NC(=O)NC1=N
|
N=C1NC(=O)NC1CO
| false
|
CCC1CC(C)CC1C
|
N=C1CNC(=O)N1
| 129.119
| 30.2679
| -1.36263
| 3
| 4
|
17,380
| 3.92149
| 1.54919
| 1.28325
| 1.5649
| 67.27
| -0.2492
| 0.0712
| 0.3204
| 984.7986
| 0.15254
| -384.897511
| -384.889453
| -384.888509
| -384.929925
| 30.287
|
CC(O)C1CC2OC12
|
CC(O)C1CC2OC21
| false
|
CC(C)C1CC2CC21
|
C1CC2OC12
| 114.144
| 28.4488
| 0.1545
| 2
| 1
|
106,555
| 2.13784
| 1.5715
| 1.10573
| 0.7098
| 83.05
| -0.2099
| 0.0769
| 0.2868
| 1,205.344
| 0.192826
| -404.273452
| -404.263919
| -404.262975
| -404.307346
| 36.643
|
CCC12CC(C1O)N2C
|
CCC12CC(C1O)N2C
| true
|
CCC12CC(C1C)C2C
|
C1C2CC1N2
| 127.187
| 35.1968
| 0.2138
| 2
| 1
|
72,268
| 2.73262
| 1.89223
| 1.67654
| 2.1274
| 73.74
| -0.2235
| 0.077
| 0.3005
| 915.9437
| 0.160782
| -422.993603
| -422.986563
| -422.985619
| -423.024519
| 29.227
|
CC12OC3COC1CC23
|
CC12OC3COC1CC32
| false
|
CC12CC3CCC1CC32
|
C1OC2CC3C1OC23
| 126.155
| 31.125
| 0.5626
| 2
| 0
|
26,371
| 2.61777
| 1.34659
| 1.10377
| 2.6333
| 76.79
| -0.1989
| 0.0526
| 0.2516
| 1,182.1336
| 0.159893
| -419.257797
| -419.248782
| -419.247838
| -419.291956
| 33.737
|
CC(C)N1C=CN=C1O
|
CC(C)n1ccnc1O
| false
|
CC(C)C1CCCC1C
|
c1c[nH]cn1
| 126.159
| 34.2768
| 1.1696
| 3
| 1
|
30,525
| 3.52389
| 1.09559
| 0.837
| 3.8832
| 82.26
| -0.171
| -0.0094
| 0.1616
| 1,300.8574
| 0.114268
| -450.164022
| -450.155709
| -450.154765
| -450.19698
| 30.895
|
NC=NC1=C(N)N=CO1
|
NC=Nc1ocnc1N
| false
|
CCCC1CCCC1C
|
c1cocn1
| 126.119
| 33.2548
| -0.1247
| 4
| 2
|
111,580
| 3.3588
| 1.39138
| 1.27038
| 1.2044
| 81.88
| -0.192
| 0.0739
| 0.266
| 1,097.609
| 0.184396
| -383.191455
| -383.183731
| -383.182787
| -383.223707
| 30.848
|
CCN1C2CN3CC1C23
|
CCN1C2CN3CC1C23
| true
|
CCC1C2CC3CC1C32
|
C1C2NC3CN1C23
| 124.187
| 35.317
| -0.2431
| 2
| 0
|
72,177
| 2.43428
| 2.23096
| 1.72353
| 1.8289
| 66.07
| -0.2458
| 0.0655
| 0.3113
| 852.5629
| 0.137949
| -458.941895
| -458.935197
| -458.934252
| -458.972612
| 27.574
|
OC12CC3OC1OCC23
|
OC12CC3OC1OCC32
| false
|
CC12CC3CC1CCC32
|
C1OC2OC3CC2C13
| 128.127
| 27.6698
| -0.5075
| 3
| 1
|
14,232
| 3.70099
| 1.87627
| 1.78309
| 1.4789
| 74.87
| -0.2297
| 0.0959
| 0.3255
| 866.0634
| 0.165838
| -327.871509
| -327.864138
| -327.863194
| -327.902561
| 29.252
|
CC1C2CC3(C)C2N13
|
CC1C2CC3(C)C2N13
| true
|
CC1C2CC3(C)C1C23
|
C1C2CN3C1C23
| 109.172
| 31.601
| 0.8513
| 1
| 0
|
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