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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
45,589
| 2.63102
| 1.60287
| 1.24027
| 2.8779
| 75.41
| -0.2403
| -0.0165
| 0.2238
| 1,058.1578
| 0.160748
| -423.044037
| -423.036436
| -423.035492
| -423.076214
| 29.958
|
O=C1CC2OCCCC12
|
O=C1CC2OCCCC12
| true
|
CC1CC2CCCCC12
|
O=C1CC2OCCCC12
| 126.155
| 32.088
| 0.7544
| 2
| 0
|
105,366
| 2.55308
| 1.06067
| 0.87413
| 1.6887
| 85.74
| -0.2555
| 0.0822
| 0.3377
| 1,445.7978
| 0.204646
| -388.259314
| -388.249503
| -388.248558
| -388.294672
| 36.751
|
CCC1(CC1)CC1OC1
|
CCC1(CC2CO2)CC1
| false
|
CCC1(CC2CC2)CC1
|
C1CC1CC1CO1
| 126.199
| 36.315
| 1.9655
| 1
| 0
|
117,237
| 2.42607
| 1.08903
| 0.88976
| 1.581
| 77.37
| -0.2513
| 0.0094
| 0.2608
| 1,412.7603
| 0.169444
| -440.298883
| -440.28887
| -440.287926
| -440.334886
| 35.402
|
CCOC(=O)C1NC1C
|
CCOC(=O)C1NC1C
| true
|
CCCC(C)C1CC1C
|
C1CN1
| 129.159
| 33.0187
| -0.0902
| 3
| 1
|
100,717
| 2.61642
| 1.06
| 0.95455
| 3.5224
| 76.06
| -0.225
| 0.0607
| 0.2858
| 1,348.2387
| 0.181213
| -457.575709
| -457.564721
| -457.563777
| -457.612351
| 39.224
|
CC(CO)N(C)C(N)=O
|
CC(CO)N(C)C(N)=O
| true
|
CCC(C)C(C)C(C)C
| 132.163
| 33.8942
| -0.6223
| 2
| 2
|
|
129,066
| 3.3683
| 1.44686
| 1.03676
| 1.3983
| 79.98
| -0.2451
| -0.0933
| 0.1518
| 1,073.7343
| 0.103888
| -429.025807
| -429.018566
| -429.017622
| -429.058225
| 27.053
|
N=C1C=NNC(=N)N=C1
|
N=c1cn[nH]c(=N)nc1
| false
|
CC1CCCC(C)CC1
|
N=c1cn[nH]c(=N)nc1
| 123.119
| 28.0921
| -1.23636
| 4
| 3
|
96,264
| 2.18794
| 1.51829
| 0.98227
| 2.2973
| 79.09
| -0.2354
| -0.0107
| 0.2246
| 1,243.6265
| 0.182962
| -424.256283
| -424.247328
| -424.246383
| -424.290047
| 33.942
|
CC1CC(=O)CCCO1
|
CC1CC(=O)CCCO1
| true
|
CC1CCCCC(C)C1
|
O=C1CCCOCC1
| 128.171
| 34.272
| 1.1445
| 2
| 0
|
76,968
| 2.76167
| 1.10735
| 0.93142
| 3.8034
| 81.77
| -0.2437
| 0.0118
| 0.2555
| 1,332.0727
| 0.169812
| -403.131974
| -403.122586
| -403.121642
| -403.166734
| 34.085
|
CC1C(C2CC2)N1C=O
|
CC1C(C2CC2)N1C=O
| true
|
CCC1C(C)C1C1CC1
|
C1CC1C1CN1
| 125.171
| 33.877
| 0.6255
| 1
| 0
|
83,904
| 2.65816
| 1.44858
| 1.23087
| 4.9281
| 77.42
| -0.236
| 0.0221
| 0.2581
| 1,079.6275
| 0.149098
| -398.107857
| -398.099544
| -398.0986
| -398.140533
| 31.327
|
CN1C2CNCC12C#N
|
CN1C2CNCC21C#N
| false
|
CCC12CCCC1C2C
|
C1NCC2NC12
| 123.159
| 32.7647
| -0.83402
| 3
| 1
|
35,550
| 2.52473
| 1.58967
| 1.44465
| 3.9501
| 73.89
| -0.271
| 0.0186
| 0.2897
| 998.1464
| 0.14971
| -401.957141
| -401.949541
| -401.948597
| -401.989572
| 29.176
|
N#CC1CC2CCC2O1
|
N#CC1CC2CCC2O1
| true
|
CCC1CC2CCC2C1
|
C1CC2CCC2O1
| 123.155
| 31.615
| 1.07748
| 2
| 0
|
52,776
| 2.49966
| 1.21921
| 0.93682
| 1.5116
| 85.23
| -0.2195
| 0.057
| 0.2765
| 1,329.1315
| 0.157117
| -385.822512
| -385.813031
| -385.812087
| -385.857962
| 34.178
|
CC#CC1(C)C2COC12
|
CC#CC1(C)C2COC21
| false
|
CCCC1(C)C2CCC21
|
C1OC2CC12
| 122.167
| 34.787
| 1.0446
| 1
| 0
|
87,475
| 3.61595
| 1.2897
| 1.14863
| 2.6312
| 77.35
| -0.2335
| 0.0047
| 0.2382
| 1,106.822
| 0.147133
| -401.872056
| -401.864166
| -401.863222
| -401.904284
| 30.742
|
CN1CC11C2CC1C2=O
|
CN1CC12C1CC2C1=O
| false
|
CC1C2CC1C21CC1C
|
O=C1C2CC1C21CN1
| 123.155
| 31.965
| -0.1106
| 2
| 0
|
82,765
| 2.72933
| 1.8274
| 1.47781
| 1.7832
| 80.03
| -0.2356
| 0.0861
| 0.3217
| 988.9098
| 0.186061
| -387.086274
| -387.079242
| -387.078298
| -387.117243
| 29.766
|
CC1C2OC3C2CCC13
|
CC1C2CCC3C1OC23
| false
|
CC1C2CC3C1CCC23
|
C1CC2C3CC1C2O3
| 124.183
| 34.039
| 1.4297
| 1
| 0
|
67,703
| 2.34386
| 2.06691
| 1.74775
| 1.2229
| 71.42
| -0.2181
| 0.0123
| 0.2304
| 877.1039
| 0.137584
| -421.806308
| -421.799505
| -421.79856
| -421.837005
| 28.257
|
OC12C3OCC1C=CC23
|
OC12C3C=CC1C2OC3
| false
|
CC12C3CCC1C2CC3
|
C1=CC2C3OCC1C23
| 124.139
| 30.8098
| -0.0679
| 2
| 1
|
49,101
| 2.0145
| 1.60856
| 0.90452
| 1.8959
| 74.51
| -0.2716
| -0.1086
| 0.163
| 1,184.3388
| 0.100351
| -436.70996
| -436.701673
| -436.700729
| -436.744051
| 28.2
|
O=CC1=C(COC1)C#N
|
N#CC1=C(C=O)COC1
| false
|
CCC1CCCC1CC
|
C1=CCOC1
| 123.111
| 29.522
| 0.03568
| 3
| 0
|
118,676
| 3.04396
| 0.84942
| 0.82062
| 0.7038
| 75
| -0.2285
| 0.054
| 0.2825
| 1,500.6427
| 0.179535
| -461.329348
| -461.318556
| -461.317612
| -461.365306
| 39.07
|
CC1(CCO)C(O)C1O
|
CC1(CCO)C(O)C1O
| true
|
CCCC1(C)C(C)C1C
|
C1CC1
| 132.159
| 31.8234
| -0.8895
| 3
| 3
|
37,109
| 3.78046
| 1.73462
| 1.67502
| 1.3295
| 70.04
| -0.2001
| 0.0067
| 0.2068
| 852.2427
| 0.12578
| -400.659471
| -400.653238
| -400.652294
| -400.68954
| 26.5
|
C1C2C1C13CC21OC=N3
|
C1=NC23CC2(O1)C1CC13
| false
|
C1CC23CC2(C1)C1CC13
|
C1=NC23CC2(O1)C1CC13
| 121.139
| 31.253
| 0.5759
| 2
| 0
|
61,144
| 3.75101
| 0.87024
| 0.76207
| 0.9312
| 70.97
| -0.3132
| -0.1047
| 0.2085
| 1,411.6113
| 0.110515
| -416.84519
| -416.835695
| -416.834751
| -416.880568
| 32.292
|
CC(CC#N)C(=O)C#N
|
CC(CC#N)C(=O)C#N
| true
|
CCCC(C)C(C)CC
| 122.127
| 30.014
| 0.62886
| 3
| 0
|
|
39,301
| 2.51981
| 1.97736
| 1.74457
| 1.6979
| 78.97
| -0.2314
| 0.076
| 0.3074
| 924.1932
| 0.187777
| -387.098497
| -387.091953
| -387.091009
| -387.129053
| 28.36
|
C1CC2CCC3OC2C13
|
C1CC2OC3C1CCC23
| false
|
C1CC2CCC3C1CC23
|
C1CC2OC3C1CCC23
| 124.183
| 34.109
| 1.5738
| 1
| 0
|
42,075
| 2.33668
| 1.56812
| 1.0578
| 0.8728
| 89.97
| -0.2288
| 0.0155
| 0.2443
| 1,193.5167
| 0.184726
| -349.929765
| -349.921276
| -349.920332
| -349.962435
| 33.458
|
C1CCC#CCC=CC1
|
C1#CCCCCC=CC1
| false
|
C1CCCCCCCC1
|
C1#CCCCCC=CC1
| 120.195
| 40.001
| 2.5101
| 0
| 0
|
46,468
| 3.0287
| 1.52258
| 1.10153
| 6.8913
| 73.18
| -0.2382
| -0.0566
| 0.1816
| 1,069.4317
| 0.125683
| -434.058199
| -434.050224
| -434.049279
| -434.09124
| 29.706
|
N=C1NCC2(CN2)C1=O
|
N=C1NCC2(CN2)C1=O
| true
|
CC1CCC2(CC2)C1C
|
N=C1NCC2(CN2)C1=O
| 125.131
| 31.4701
| -1.52203
| 3
| 3
|
66,399
| 2.32766
| 1.55208
| 1.29065
| 4.0046
| 71.98
| -0.2615
| -0.0099
| 0.2516
| 1,040.5561
| 0.110189
| -420.588914
| -420.58055
| -420.579605
| -420.621913
| 30.873
|
CC12C(OC1=O)C2C#C
|
C#CC1C2OC(=O)C12C
| false
|
CCC1C2CC(C)C12C
|
O=C1OC2CC12
| 122.123
| 30.31
| 0.1811
| 2
| 0
|
3,076
| 10.19351
| 1.06355
| 1.02267
| 0.8903
| 65.71
| -0.2335
| 0.0906
| 0.3241
| 1,167.7837
| 0.159106
| -326.92799
| -326.919817
| -326.918873
| -326.961037
| 28.225
|
COCCN1CC1
|
COCCN1CC1
| true
|
CCCCC1CC1
|
C1CN1
| 101.149
| 28.316
| -0.0516
| 2
| 0
|
50,348
| 2.9681
| 1.58096
| 1.50542
| 2.2867
| 66.9
| -0.2542
| -0.0346
| 0.2196
| 940.7575
| 0.137406
| -458.974668
| -458.967525
| -458.966581
| -459.00663
| 27.43
|
O=CC1OC2CCC1O2
|
O=CC1OC2CCC1O2
| true
|
CCC1CC2CCC1C2
|
C1CC2OCC1O2
| 128.127
| 28.832
| 0.0892
| 3
| 0
|
69,817
| 3.1732
| 1.63108
| 1.28696
| 1.167
| 72.71
| -0.2427
| -0.0024
| 0.2403
| 981.2069
| 0.136649
| -421.799907
| -421.792654
| -421.79171
| -421.83115
| 29.594
|
OC12CC1C1OC1C=C2
|
OC12C=CC3OC3C1C2
| false
|
CC12CCC3CC3C1C2
|
C1=CC2OC2C2CC12
| 124.139
| 30.8578
| 0.0746
| 2
| 1
|
1,962
| 6.85766
| 1.62409
| 1.43308
| 2.8517
| 62.59
| -0.2592
| 0.0306
| 0.2898
| 871.1532
| 0.136814
| -325.787161
| -325.779995
| -325.779051
| -325.818536
| 26.07
|
CCC1CC(=N)O1
|
CCC1CC(=N)O1
| true
|
CCC1CC(C)C1
|
N=C1CCO1
| 99.133
| 27.5077
| 1.16257
| 2
| 1
|
113,216
| 3.56639
| 0.87173
| 0.85419
| 1.0761
| 91.16
| -0.2243
| 0.0842
| 0.3084
| 1,542.0675
| 0.215814
| -368.371873
| -368.361639
| -368.360695
| -368.407439
| 38.541
|
CCC1CC1(C)N1CC1
|
CCC1CC1(C)N1CC1
| true
|
CCC1CC1(C)C1CC1
|
C1CC1N1CC1
| 125.215
| 38.376
| 1.4906
| 1
| 0
|
55,642
| 2.84848
| 1.13151
| 0.9848
| 1.96
| 74.58
| -0.2657
| 0.0352
| 0.3009
| 1,260.5944
| 0.143852
| -439.100257
| -439.089984
| -439.08904
| -439.134995
| 37.979
|
CC(C)(OC(N)=O)C#C
|
C#CC(C)(C)OC(N)=O
| false
|
CCC(C)(C)CC(C)C
| 127.143
| 33.5804
| 0.4935
| 2
| 1
|
|
79,734
| 2.42279
| 1.6889
| 1.34861
| 1.5397
| 81.17
| -0.2288
| 0.0715
| 0.3003
| 1,062.7499
| 0.183509
| -387.065894
| -387.0576
| -387.056656
| -387.098022
| 33.61
|
CC12CC3CC3C1C2O
|
CC12CC3CC3C1C2O
| true
|
CC1C2C3CC3CC12C
|
C1C2CC2C2CC12
| 124.183
| 33.8178
| 1.0232
| 1
| 1
|
101,487
| 2.48383
| 1.34684
| 1.13494
| 1.3664
| 74.46
| -0.2423
| 0.0781
| 0.3204
| 1,203.9737
| 0.181608
| -461.352171
| -461.342388
| -461.341443
| -461.387557
| 34.525
|
COC(C)C1OCCO1
|
COC(C)C1OCCO1
| true
|
CCC(C)C1CCCC1
|
C1COCO1
| 132.159
| 32.163
| 0.3942
| 3
| 0
|
4,565
| 5.52214
| 1.45721
| 1.16126
| 1.2208
| 75.38
| -0.2109
| 0.0022
| 0.2131
| 1,006.0973
| 0.131721
| -346.680854
| -346.673486
| -346.672541
| -346.712888
| 27.93
|
CC1=CC=C(O)C=C1
|
Cc1ccc(O)cc1
| false
|
CC1CCC(C)CC1
|
c1ccccc1
| 108.14
| 32.8438
| 1.70062
| 1
| 1
|
37,407
| 3.50694
| 1.77281
| 1.66451
| 1.7187
| 76.12
| -0.2373
| 0.0828
| 0.3201
| 885.6859
| 0.163682
| -385.846905
| -385.841032
| -385.840088
| -385.876738
| 26.433
|
C1C2C1C1CC3OC1C23
|
C1C2OC3C1C1CC1C23
| false
|
C1C2CC3C1C1CC1C23
|
C1C2OC3C1C1CC1C23
| 122.167
| 31.855
| 1.0396
| 1
| 0
|
123,120
| 2.75143
| 0.76017
| 0.67832
| 2.8993
| 72.6
| -0.237
| 0.0317
| 0.2687
| 1,710.8302
| 0.168529
| -477.428222
| -477.417406
| -477.416462
| -477.46599
| 37.013
|
COCCOCC(N)=O
|
COCCOCC(N)=O
| true
|
CCCCCCC(C)C
| 133.147
| 31.8894
| -0.8653
| 3
| 1
|
|
66,748
| 2.75059
| 2.04781
| 1.56844
| 3.9099
| 70.82
| -0.2395
| -0.0117
| 0.2278
| 879.508
| 0.124638
| -400.679608
| -400.672832
| -400.671888
| -400.710586
| 27.309
|
CC12C3C4C3N1C(=O)C24
|
CC12C3C(=O)N1C1C3C12
| false
|
CC1C2C3C4C1C2(C)C34
|
O=C1C2C3C4C2N1C34
| 121.139
| 29.509
| -0.1547
| 1
| 0
|
31,852
| 4.93745
| 1.02793
| 0.85544
| 1.6619
| 76.33
| -0.2105
| -0.0208
| 0.1897
| 1,292.9706
| 0.125853
| -437.945148
| -437.937386
| -437.936441
| -437.97757
| 29.498
|
COC1=CN=C(O)C=C1
|
COc1ccc(O)nc1
| false
|
CCC1CCC(C)CC1
|
c1ccncc1
| 125.127
| 32.4538
| 0.7958
| 3
| 1
|
30,582
| 6.35759
| 0.65302
| 0.59656
| 2.0812
| 93.31
| -0.1945
| 0.0245
| 0.219
| 1,858.8725
| 0.148754
| -364.834106
| -364.82513
| -364.824186
| -364.869345
| 32.662
|
CCC#CC1=CNC=C1
|
CCC#Cc1cc[nH]c1
| false
|
CCCCC1CCCC1
|
c1cc[nH]c1
| 119.167
| 37.9617
| 1.7762
| 0
| 1
|
78,218
| 2.2634
| 1.54949
| 1.24228
| 2.3394
| 82.38
| -0.2215
| 0.0674
| 0.2889
| 1,151.7656
| 0.191851
| -404.301388
| -404.291601
| -404.290657
| -404.335013
| 37.838
|
CC1C2C(N2C)C1(C)O
|
CC1C2C(N2C)C1(C)O
| true
|
CC1C2C(C)C(C)(C)C12
|
C1CC2NC12
| 127.187
| 35.1268
| 0.0697
| 2
| 1
|
122,001
| 4.90733
| 0.51623
| 0.48783
| 0.8249
| 94.87
| -0.2485
| 0.0871
| 0.3356
| 2,410.5752
| 0.249395
| -390.701804
| -390.689605
| -390.688661
| -390.740331
| 42.974
|
CCCC(C)COCC
|
CCCC(C)COCC
| true
|
CCCCC(C)CCC
| 130.231
| 40.565
| 2.4591
| 1
| 0
|
|
61,032
| 2.73058
| 1.16024
| 0.85945
| 3.9854
| 76.57
| -0.2447
| -0.0313
| 0.2134
| 1,334.2548
| 0.156549
| -423.048115
| -423.038599
| -423.037655
| -423.083266
| 33.912
|
CC(C=O)C1CCC1=O
|
CC(C=O)C1CCC1=O
| true
|
CCC(C)C1CCC1C
|
O=C1CCC1
| 126.155
| 32.959
| 0.8005
| 2
| 0
|
88,220
| 3.69917
| 0.69318
| 0.66426
| 2.6335
| 82.31
| -0.2615
| -0.0572
| 0.2044
| 1,729.0574
| 0.132129
| -421.797656
| -421.787653
| -421.786709
| -421.834547
| 34.093
|
CC1OC1C#CC(C)=O
|
CC(=O)C#CC1OC1C
| false
|
CC(C)CCC1CC1C
|
C1CO1
| 124.139
| 32.792
| 0.3661
| 2
| 0
|
133,478
| 3.58357
| 1.21012
| 1.07484
| 3.4209
| 49.06
| -0.2892
| -0.0381
| 0.2512
| 1,032.272
| 0.062884
| -583.038516
| -583.031511
| -583.030567
| -583.071791
| 24.839
|
FC(F)(F)C1=NOC=C1
|
FC(F)(F)c1ccon1
| false
|
CC(C)(C)C1CCCC1
|
c1cnoc1
| 137.06
| 21.505
| 1.6934
| 2
| 0
|
65,298
| 2.57753
| 1.35937
| 1.13695
| 0.9756
| 83.01
| -0.2359
| 0.0347
| 0.2706
| 1,161.3527
| 0.156947
| -385.825999
| -385.816869
| -385.815925
| -385.859674
| 35.091
|
OC1(CC11CCC1)C#C
|
C#CC1(O)CC12CCC2
| false
|
CCC1(C)CC12CCC2
|
C1CC2(C1)CC2
| 122.167
| 34.6838
| 0.9247
| 1
| 1
|
15,044
| 3.00659
| 1.5594
| 1.15252
| 1.6486
| 73.25
| -0.2577
| 0.0493
| 0.307
| 1,079.0901
| 0.151452
| -347.749129
| -347.740239
| -347.739295
| -347.782741
| 32.193
|
CCC(C#C)C1CO1
|
C#CC(CC)C1CO1
| false
|
CCC(CC)C1CC1
|
C1CO1
| 110.156
| 32.354
| 1.0446
| 1
| 0
|
47,969
| 2.89876
| 0.86638
| 0.70332
| 4.2732
| 80.97
| -0.2661
| -0.0633
| 0.2028
| 1,536.4917
| 0.109664
| -420.600484
| -420.591326
| -420.590382
| -420.63574
| 31.331
|
O=CC#CC1(CC1)C=O
|
O=CC#CC1(C=O)CC1
| false
|
CCCCC1(CC)CC1
|
C1CC1
| 122.123
| 31.571
| 0.1678
| 2
| 0
|
16,606
| 3.25257
| 2.39855
| 1.55955
| 4.4623
| 54.71
| -0.2442
| -0.0959
| 0.1483
| 761.7475
| 0.083389
| -418.483318
| -418.476985
| -418.476041
| -418.514086
| 23.316
|
O=C1CC2OC2C1=O
|
O=C1CC2OC2C1=O
| true
|
CC1CC2CC2C1C
|
O=C1CC2OC2C1=O
| 112.084
| 23.292
| -0.7043
| 3
| 0
|
126,791
| 4.59459
| 1.06097
| 0.93599
| 4.3446
| 77.98
| -0.2317
| -0.0529
| 0.1788
| 1,246.6109
| 0.125237
| -434.067616
| -434.059598
| -434.058653
| -434.101144
| 29.166
|
CCN1N=CC(=O)C=N1
|
CCn1ncc(=O)cn1
| false
|
CCC1CCC(C)CC1
|
O=c1cn[nH]nc1
| 125.131
| 31.966
| -0.3418
| 4
| 0
|
78,494
| 2.52504
| 1.61228
| 1.2977
| 2.0997
| 71.5
| -0.2196
| 0.0647
| 0.2844
| 1,034.7498
| 0.147591
| -439.011914
| -439.003772
| -439.002828
| -439.044074
| 32.271
|
CC12NC3C(O)C1C23O
|
CC12NC3C(O)C1C32O
| false
|
CC1C2CC3(C)C1C23C
|
C1C2NC3C1C23
| 127.143
| 29.7753
| -1.5477
| 3
| 3
|
65,622
| 3.34222
| 1.33004
| 1.21602
| 4.6264
| 72.72
| -0.2473
| 0.0113
| 0.2586
| 1,065.8851
| 0.136
| -417.971166
| -417.963079
| -417.962135
| -418.003679
| 30.716
|
CC1(OC2CNC12)C#N
|
CC1(C#N)OC2CNC21
| false
|
CCC1(C)CC2CCC21
|
C1OC2CNC12
| 124.143
| 30.6817
| -0.36072
| 3
| 1
|
4,671
| 7.29258
| 1.299
| 1.11016
| 2.9696
| 66.98
| -0.241
| -0.0498
| 0.1911
| 1,016.1315
| 0.107968
| -378.783896
| -378.776681
| -378.775736
| -378.815556
| 25.662
|
CC1=CN(C=O)C=N1
|
Cc1cn(C=O)cn1
| false
|
CCC1CCC(C)C1
|
c1c[nH]cn1
| 110.116
| 29.1125
| 0.22982
| 3
| 0
|
115,228
| 4.35623
| 1.03644
| 0.8716
| 2.6999
| 70.95
| -0.259
| 0.0149
| 0.2739
| 1,310.6801
| 0.147691
| -476.21742
| -476.208691
| -476.207747
| -476.251337
| 31.486
|
COC1COC(=N)CO1
|
COC1COC(=N)CO1
| true
|
CCC1CCC(C)CC1
|
N=C1COCCO1
| 131.131
| 30.4277
| -0.01703
| 4
| 1
|
54,513
| 3.27828
| 1.41971
| 1.13501
| 3.7224
| 74.3
| -0.2391
| -0.0019
| 0.2372
| 1,076.0774
| 0.137824
| -418.028281
| -418.020464
| -418.01952
| -418.060538
| 30.568
|
NC(=O)C12NC1CC=C2
|
NC(=O)C12C=CCC1N2
| false
|
CC(C)C12CCCC1C2
|
C1=CC2NC2C1
| 124.143
| 32.6061
| -0.8578
| 2
| 2
|
46,214
| 3.05093
| 1.61076
| 1.25859
| 2.5588
| 73.23
| -0.2418
| 0.0198
| 0.2616
| 1,008.6261
| 0.137278
| -417.97532
| -417.967614
| -417.96667
| -418.007711
| 29.098
|
O=C1NCC11C2CCN12
|
O=C1NCC12C1CCN12
| false
|
CC1CCC12C1CCC12
|
O=C1NCC12C1CCN12
| 124.143
| 30.8517
| -1.0571
| 2
| 1
|
40,256
| 2.72489
| 1.63903
| 1.22023
| 2.6734
| 74.73
| -0.2453
| 0.0716
| 0.3169
| 1,053.8629
| 0.160788
| -422.990022
| -422.982553
| -422.981608
| -423.021885
| 29.898
|
C1OC11COCC2CC12
|
C1OCC2(CO2)C2CC12
| false
|
C1CC2CC2C2(C1)CC2
|
C1OCC2(CO2)C2CC12
| 126.155
| 31.099
| 0.4217
| 2
| 0
|
101,558
| 2.50475
| 1.06505
| 0.7839
| 0.8657
| 66.85
| -0.2654
| -0.1095
| 0.1559
| 1,392.3961
| 0.132558
| -496.105514
| -496.095641
| -496.094697
| -496.141406
| 34.482
|
OCC(O)CC(=O)C=O
|
O=CC(=O)CC(O)CO
| false
|
CCC(C)CC(C)CC
| 132.115
| 28.7806
| -1.5023
| 4
| 2
|
|
116,840
| 3.72405
| 0.59947
| 0.51969
| 4.6407
| 81.6
| -0.2674
| -0.0787
| 0.1887
| 1,985.4498
| 0.108888
| -420.564183
| -420.554037
| -420.553092
| -420.602234
| 33.959
|
OCCC#CC(=O)C#C
|
C#CC(=O)C#CCCO
| false
|
CCCCCC(C)CC
| 122.123
| 33.3188
| -0.4255
| 2
| 1
|
|
32,601
| 2.84494
| 1.23829
| 0.92036
| 3.1986
| 75.27
| -0.1771
| 0.0443
| 0.2214
| 1,272.7372
| 0.148741
| -435.309623
| -435.300472
| -435.299528
| -435.343631
| 33.995
|
CCN1C=C(O)N=C1N
|
CCn1cc(O)nc1N
| false
|
CCC1CC(C)CC1C
|
c1c[nH]cn1
| 127.147
| 33.9782
| 0.1908
| 4
| 2
|
25,557
| 4.06618
| 0.95887
| 0.84889
| 3.6165
| 74.17
| -0.2337
| -0.0041
| 0.2296
| 1,341.5649
| 0.12485
| -437.903789
| -437.895592
| -437.894647
| -437.938324
| 29.028
|
N=COCC1=CC=CO1
|
N=COCc1ccco1
| false
|
CCCCC1CCCC1
|
c1ccoc1
| 125.127
| 32.2807
| 1.40327
| 3
| 1
|
133,051
| 4.94417
| 1.01919
| 0.84951
| 0.9347
| 72.17
| -0.2269
| -0.0287
| 0.1982
| 1,263.1762
| 0.113091
| -461.967614
| -461.960031
| -461.959087
| -461.999946
| 28.203
|
COC1=NC=C(F)C=C1
|
COc1ccc(F)cn1
| false
|
CCC1CCC(C)CC1
|
c1ccncc1
| 127.118
| 30.747
| 1.2293
| 2
| 0
|
126,192
| 2.99192
| 1.21586
| 0.93534
| 4.5373
| 83
| -0.2335
| 0.0102
| 0.2437
| 1,319.5406
| 0.170575
| -399.350636
| -399.340783
| -399.339839
| -399.386313
| 34.558
|
CCC1=C(C)N(C)N=N1
|
CCc1nnn(C)c1C
| false
|
CCC1CCC(C)C1C
|
c1c[nH]nn1
| 125.175
| 35.118
| 0.68592
| 3
| 0
|
89,521
| 2.17644
| 1.6683
| 1.23604
| 1.2025
| 84.18
| -0.247
| 0.0779
| 0.3248
| 1,142.8284
| 0.206817
| -388.30249
| -388.293705
| -388.292761
| -388.335399
| 35.443
|
CC1CC2(O)CCCC12
|
CC1CC2(O)CCCC12
| true
|
CC1CC2(C)CCCC12
|
C1CC2CCC2C1
| 126.199
| 36.0718
| 1.5574
| 1
| 1
|
117,918
| 3.04
| 0.78201
| 0.71069
| 1.2543
| 80.2
| -0.2473
| -0.0934
| 0.1539
| 1,683.2986
| 0.178853
| -424.256472
| -424.245519
| -424.244575
| -424.293741
| 37.761
|
CCCC(C)C(=O)C=O
|
CCCC(C)C(=O)C=O
| true
|
CCCC(C)C(C)CC
| 128.171
| 35.143
| 1.1906
| 2
| 0
|
|
60,202
| 2.46906
| 1.07647
| 0.84357
| 3.2273
| 81.12
| -0.2375
| -0.0138
| 0.2236
| 1,433.1661
| 0.179151
| -424.22207
| -424.211928
| -424.210984
| -424.257848
| 36.852
|
CC(C)OC1CC1C=O
|
CC(C)OC1CC1C=O
| true
|
CCC1CC1CC(C)C
|
C1CC1
| 128.171
| 34.18
| 0.9988
| 2
| 0
|
14,292
| 3.98177
| 1.84412
| 1.7895
| 3.639
| 56.67
| -0.2332
| 0.0529
| 0.2861
| 771.1828
| 0.108945
| -415.876385
| -415.86962
| -415.868676
| -415.907102
| 26.122
|
OC1C2NC(=O)NC12
|
O=C1NC2C(O)C2N1
| false
|
CC1CC2C(C)C2C1
|
O=C1NC2CC2N1
| 114.104
| 25.2502
| -1.5891
| 2
| 3
|
16,399
| 3.64747
| 2.269
| 1.79166
| 3.7632
| 65.76
| -0.2398
| 0.027
| 0.2668
| 767.7267
| 0.134284
| -379.903735
| -379.897559
| -379.896614
| -379.93394
| 24.597
|
N=C1OCC2CC1N2
|
N=C1OCC2CC1N2
| true
|
CC1CCC2CC1C2
|
N=C1OCC2CC1N2
| 112.132
| 29.0074
| -0.27563
| 3
| 2
|
34,842
| 3.74855
| 1.16426
| 0.98208
| 2.723
| 67.71
| -0.2951
| -0.0159
| 0.2791
| 1,125.0901
| 0.089279
| -415.551442
| -415.544195
| -415.543251
| -415.583516
| 26.662
|
N#CC1C2OC1C2C#N
|
N#CC1C2OC1C2C#N
| true
|
CCC1C2CC1C2CC
|
C1C2CC1O2
| 120.111
| 26.867
| 0.04696
| 3
| 0
|
25,846
| 3.9611
| 1.29801
| 0.97764
| 3.6815
| 71.56
| -0.2475
| -0.0693
| 0.1782
| 1,114.7585
| 0.103718
| -432.951692
| -432.944348
| -432.943404
| -432.983823
| 27.28
|
NC(=O)C1=CN=CC=N1
|
NC(=O)c1cnccn1
| false
|
CC(C)C1CCCCC1
|
c1cnccn1
| 123.115
| 30.5499
| -0.4245
| 3
| 1
|
79,025
| 4.7321
| 1.32266
| 1.27284
| 1.497
| 82
| -0.2278
| 0.0931
| 0.3209
| 1,064.3998
| 0.173597
| -365.937333
| -365.930484
| -365.92954
| -365.968133
| 29.01
|
CC1C2C3C4CN4C2C13
|
CC1C2C3C1C2N1CC31
| false
|
CC1C2C3C4CC4C2C13
|
C1C2C3C1C2N1CC31
| 121.183
| 33.916
| 0.5647
| 1
| 0
|
56,134
| 4.26714
| 0.85849
| 0.84559
| 5.567
| 60.19
| -0.2656
| -0.0837
| 0.1819
| 1,354.2753
| 0.098053
| -511.012758
| -511.003361
| -511.002417
| -511.0488
| 31.618
|
NC(=O)COC(=O)C=O
|
NC(=O)COC(=O)C=O
| true
|
CCC(C)CCC(C)C
| 131.087
| 26.2174
| -1.7862
| 4
| 1
|
|
87,611
| 2.77523
| 1.52959
| 1.14139
| 2.832
| 75.65
| -0.2167
| -0.0167
| 0.2
| 1,085.6502
| 0.137063
| -418.033754
| -418.025641
| -418.024697
| -418.066271
| 30.942
|
CC1NC11C=CNC1=O
|
CC1NC12C=CNC2=O
| false
|
CC1CCCC12CC2C
|
O=C1NC=CC12CN2
| 124.143
| 32.6114
| -0.6396
| 2
| 2
|
126,573
| 4.76703
| 0.81576
| 0.72999
| 2.6741
| 75.19
| -0.2402
| 0.0107
| 0.2509
| 1,569.9291
| 0.148202
| -435.291551
| -435.282538
| -435.281593
| -435.326002
| 32.764
|
CCCC1=NOC(N)=N1
|
CCCc1noc(N)n1
| false
|
CCCC1CCC(C)C1
|
c1ncon1
| 127.147
| 32.7054
| 0.6043
| 4
| 1
|
110,446
| 3.4987
| 1.17185
| 1.05661
| 1.6362
| 85.41
| -0.2318
| 0.088
| 0.3197
| 1,267.7606
| 0.194638
| -367.153009
| -367.144394
| -367.14345
| -367.186124
| 33.673
|
CCC1C2C3C(C2C)N13
|
CCC1C2C(C)C3C2N13
| false
|
CCC1C2C(C)C3C1C23
|
C1C2CN3C1C23
| 123.199
| 36.148
| 1.0973
| 1
| 0
|
890
| 6.90575
| 2.29329
| 1.72565
| 5.1829
| 48.82
| -0.1911
| 0.0466
| 0.2378
| 659.6148
| 0.07952
| -376.620836
| -376.614507
| -376.613563
| -376.65086
| 22.864
|
NC1=CNC(=O)O1
|
Nc1c[nH]c(=O)o1
| false
|
CC1CCC(C)C1
|
O=c1[nH]cco1
| 100.077
| 23.7411
| -0.4499
| 3
| 2
|
110,960
| 2.87935
| 1.28581
| 1.0751
| 1.8934
| 74.27
| -0.2415
| -0.0005
| 0.241
| 1,178.3981
| 0.145872
| -439.018472
| -439.009492
| -439.008548
| -439.052315
| 32.617
|
COC1C2NC1(C)C2=O
|
COC1C2NC1(C)C2=O
| true
|
CCC1C2CC1(C)C2C
|
O=C1C2CC1N2
| 127.143
| 31.1327
| -0.6854
| 3
| 1
|
98,944
| 4.29583
| 0.81498
| 0.68796
| 5.6333
| 77.42
| -0.2549
| -0.0529
| 0.2021
| 1,544.5289
| 0.123249
| -434.039615
| -434.030214
| -434.02927
| -434.074442
| 33.835
|
OCC(=N)NC(=N)C#C
|
C#CC(=N)NC(=N)CO
| false
|
CCC(C)CC(C)CC
| 125.131
| 34.5079
| -0.84396
| 3
| 4
|
|
6,248
| 4.81894
| 1.24236
| 0.99805
| 6.2655
| 60.24
| -0.2613
| -0.05
| 0.2114
| 1,075.6364
| 0.082363
| -414.680262
| -414.672036
| -414.671092
| -414.713641
| 28.743
|
NC(=O)NC(=O)C#C
|
C#CC(=O)NC(N)=O
| false
|
CCC(C)CC(C)C
| 112.088
| 26.5591
| -1.1855
| 2
| 2
|
|
36,703
| 3.79986
| 1.06038
| 0.9212
| 3.7875
| 68.56
| -0.2628
| 0.0064
| 0.2692
| 1,234.9722
| 0.123253
| -437.833779
| -437.82564
| -437.824696
| -437.867665
| 29.358
|
N#CCOC1CC2OC12
|
N#CCOC1CC2OC12
| true
|
CCCCC1CC2CC12
|
C1CC2OC12
| 125.127
| 28.631
| 0.06628
| 3
| 0
|
3,407
| 3.78666
| 2.70222
| 2.17367
| 1.3569
| 63.52
| -0.2438
| 0.0723
| 0.3161
| 692.4021
| 0.148883
| -309.684862
| -309.678014
| -309.67707
| -309.715105
| 26.649
|
CC1CC2C(O)C12
|
CC1CC2C(O)C12
| true
|
CC1CC2C(C)C12
|
C1CC2CC12
| 98.145
| 26.7678
| 0.6331
| 1
| 1
|
83,869
| 1.87548
| 1.82428
| 1.23642
| 1.3586
| 84.55
| -0.2421
| 0.0697
| 0.3118
| 1,154.3911
| 0.207633
| -388.28369
| -388.274837
| -388.273893
| -388.31667
| 34.892
|
CC1C2COCC(C)C12
|
CC1COCC2C(C)C12
| false
|
CC1CCCC2C(C)C12
|
C1CC2CC2CO1
| 126.199
| 36.127
| 1.5348
| 1
| 0
|
107,809
| 3.37549
| 1.44916
| 1.25856
| 1.6895
| 82.32
| -0.2243
| 0.0049
| 0.2293
| 1,076.6877
| 0.172169
| -365.96943
| -365.961773
| -365.960829
| -366.001302
| 31.126
|
CCC12CN3C(C=C1)C23
|
CCC12C=CC3C1N3C2
| false
|
CCC12CCC3C(C1)C32
|
C1=CC2C3C1CN23
| 121.183
| 36.146
| 1.019
| 1
| 0
|
102,179
| 2.05902
| 1.15119
| 0.80495
| 2.6094
| 82.97
| -0.2552
| 0.0275
| 0.2827
| 1,451.9219
| 0.182467
| -383.259819
| -383.249845
| -383.248901
| -383.295815
| 35.794
|
CCC(CC#N)C1CN1
|
CCC(CC#N)C1CN1
| true
|
CCCC(CC)C1CC1
|
C1CN1
| 124.187
| 35.8017
| 0.89808
| 2
| 1
|
27,626
| 2.9472
| 1.29998
| 0.90871
| 7.6763
| 76.78
| -0.2145
| -0.0075
| 0.207
| 1,213.9866
| 0.114432
| -413.056769
| -413.048276
| -413.047332
| -413.089783
| 31.022
|
CC1=C(N=C(N)N1)C#N
|
Cc1[nH]c(N)nc1C#N
| false
|
CCC1CC(C)CC1C
|
c1c[nH]cn1
| 122.131
| 32.4521
| 0.172
| 3
| 2
|
70,262
| 3.75597
| 1.12042
| 0.98601
| 1.7166
| 81.51
| -0.2325
| 0.0352
| 0.2678
| 1,248.0856
| 0.158195
| -385.845279
| -385.836685
| -385.835741
| -385.878258
| 33.472
|
CC12CC1OC(C2)C#C
|
C#CC1CC2(C)CC2O1
| false
|
CCC1CC2CC2(C)C1
|
C1CC2CC2O1
| 122.167
| 34.835
| 1.1871
| 1
| 0
|
107,943
| 3.76967
| 1.21937
| 1.10399
| 0.8597
| 82.89
| -0.2297
| 0.0886
| 0.3183
| 1,200.4594
| 0.181726
| -387.037105
| -387.028444
| -387.027499
| -387.070047
| 33.831
|
COC12CC3C1C3(C)C2
|
COC12CC3C1C3(C)C2
| true
|
CCC12CC3C1C3(C)C2
|
C1C2CC3C1C23
| 124.183
| 34.061
| 1.4313
| 1
| 0
|
36,533
| 3.95419
| 1.01199
| 0.85312
| 4.9321
| 72.59
| -0.2772
| 0.0363
| 0.3135
| 1,329.4384
| 0.148945
| -439.107498
| -439.099296
| -439.098352
| -439.140835
| 30.536
|
N#CCC1OCCCO1
|
N#CCC1OCCCO1
| true
|
CCCC1CCCCC1
|
C1COCOC1
| 127.143
| 30.539
| 0.66308
| 3
| 0
|
18,487
| 5.64657
| 1.2136
| 1.12296
| 4.2336
| 71.86
| -0.2702
| 0.0386
| 0.3088
| 1,062.3804
| 0.143408
| -326.713747
| -326.70644
| -326.705496
| -326.745705
| 27.547
|
N#CCC1CC2CC12
|
N#CCC1CC2CC12
| true
|
CCCC1CC2CC12
|
C1CC2CC12
| 107.156
| 29.934
| 1.55608
| 1
| 0
|
103,064
| 2.46057
| 1.50583
| 1.10838
| 4.5167
| 69.43
| -0.2647
| 0.0152
| 0.2799
| 1,089.3274
| 0.123921
| -437.837695
| -437.829374
| -437.828429
| -437.871167
| 30.473
|
OCC1(C#N)C2COC12
|
N#CC1(CO)C2COC21
| false
|
CCC1(CC)C2CCC21
|
C1OC2CC12
| 125.127
| 28.3618
| -0.48272
| 3
| 1
|
87,417
| 4.01657
| 1.35723
| 1.22972
| 2.6241
| 75.25
| -0.2416
| 0.0842
| 0.3259
| 1,059.8551
| 0.147812
| -401.859376
| -401.852017
| -401.851073
| -401.891009
| 29.268
|
CC1OC11C2C3C1CN23
|
CC1OC12C1CN3C1C32
| false
|
CC1CC12C1CC3C1C32
|
C1C2C3C(N13)C21CO1
| 123.155
| 31.05
| -0.1599
| 2
| 0
|
77,196
| 3.6906
| 1.04736
| 0.8802
| 2.0178
| 81.99
| -0.2559
| 0.0014
| 0.2574
| 1,304.2267
| 0.132596
| -384.599189
| -384.589826
| -384.588882
| -384.633843
| 34.337
|
CC1C(OC1C#C)C#C
|
C#CC1OC(C#C)C1C
| false
|
CCC1CC(CC)C1C
|
C1COC1
| 120.151
| 35.491
| 0.6563
| 1
| 0
|
105,281
| 2.40334
| 1.12416
| 0.91047
| 2.5606
| 75.6
| -0.2693
| -0.0557
| 0.2136
| 1,312.6151
| 0.134101
| -418.004833
| -417.995397
| -417.994452
| -418.039707
| 33.244
|
CCC1(NC1C=O)C#N
|
CCC1(C#N)NC1C=O
| false
|
CCC1CC1(CC)CC
|
C1CN1
| 124.143
| 31.6227
| -0.17052
| 3
| 1
|
86,297
| 1.84992
| 1.50584
| 1.22388
| 2.8045
| 79.1
| -0.2457
| -0.0283
| 0.2174
| 1,192.9784
| 0.179084
| -424.230566
| -424.220299
| -424.219355
| -424.266333
| 37.049
|
CC1OC(C)C1(C)C=O
|
CC1OC(C)C1(C)C=O
| true
|
CCC1(C)C(C)CC1C
|
C1COC1
| 128.171
| 34.18
| 0.9988
| 2
| 0
|
44,775
| 2.36301
| 2.17022
| 1.59834
| 2.0358
| 76.71
| -0.207
| -0.0116
| 0.1954
| 907.4002
| 0.148791
| -401.872345
| -401.865479
| -401.864535
| -401.903251
| 28.602
|
O=C1CC2CC11CCN21
|
O=C1CC2CC13CCN23
| false
|
CC1CC2CC13CCC23
|
O=C1CC2CC13CCN23
| 123.155
| 32.083
| 0.176
| 2
| 0
|
7,473
| 3.93688
| 1.40903
| 1.30879
| 1.1134
| 73.19
| -0.253
| 0.0405
| 0.2934
| 1,008.2429
| 0.152145
| -347.763597
| -347.755256
| -347.754312
| -347.796106
| 32.006
|
OC1(CC#C)CCC1
|
C#CCC1(O)CCC1
| false
|
CCCC1(C)CCC1
|
C1CCC1
| 110.156
| 32.2508
| 0.9247
| 1
| 1
|
100,646
| 2.41799
| 1.08459
| 0.95688
| 3.4368
| 82.35
| -0.2942
| 0.0202
| 0.3143
| 1,377.811
| 0.191086
| -404.372373
| -404.361277
| -404.360333
| -404.408183
| 40.585
|
CCC(C)C(C)(O)C#N
|
CCC(C)C(C)(O)C#N
| true
|
CCC(C)C(C)(C)CC
| 127.187
| 35.6918
| 1.30708
| 2
| 1
|
|
77,107
| 3.35537
| 1.11092
| 0.93075
| 1.753
| 79.87
| -0.242
| 0.0448
| 0.2868
| 1,265.3203
| 0.146398
| -401.870983
| -401.862132
| -401.861188
| -401.904428
| 33.834
|
OC1C(CC11CN1)C#C
|
C#CC1CC2(CN2)C1O
| false
|
CCC1CC2(CC2)C1C
|
C1CC2(C1)CN2
| 123.155
| 33.6805
| -0.6576
| 2
| 2
|
100,483
| 3.34673
| 0.62703
| 0.54798
| 0.8836
| 86.07
| -0.2487
| 0.0388
| 0.2876
| 1,988.6749
| 0.155492
| -385.823193
| -385.812159
| -385.811215
| -385.861526
| 38.306
|
CC(CO)C#CCC#C
|
C#CCC#CC(C)CO
| false
|
CCCCCC(C)CC
| 122.167
| 37.4758
| 0.6415
| 1
| 1
|
|
36,078
| 3.73086
| 1.23539
| 1.14731
| 4.2059
| 75.49
| -0.2512
| 0.0302
| 0.2814
| 1,098.6527
| 0.137502
| -380.818251
| -380.810811
| -380.809867
| -380.850758
| 28.398
|
N#CCC12C3CC1CN23
|
N#CCC12C3CC1N2C3
| false
|
CCCC12C3CC1C2C3
|
C1C2CN3C1C23
| 120.155
| 31.562
| 0.35658
| 2
| 0
|
123,921
| 3.54896
| 1.5845
| 1.13242
| 4.3913
| 70.99
| -0.2071
| 0.0089
| 0.2161
| 1,020.1421
| 0.128612
| -434.053068
| -434.046269
| -434.045324
| -434.084165
| 27.243
|
C1CNC2=NOC=C2N1
|
c1onc2c1NCCN2
| false
|
C1CCC2CCCC2C1
|
c1onc2c1NCCN2
| 125.131
| 33.4824
| 0.512
| 4
| 2
|
47,494
| 2.97188
| 1.36721
| 1.05521
| 3.251
| 67.95
| -0.2648
| 0.0088
| 0.2736
| 1,119.4087
| 0.136566
| -458.98441
| -458.976752
| -458.975808
| -459.017108
| 29.256
|
O=C1CC2(CO2)CCO1
|
O=C1CC2(CCO1)CO2
| false
|
CC1CCCC2(CC2)C1
|
O=C1CC2(CCO1)CO2
| 128.127
| 28.876
| 0.0924
| 3
| 0
|
24,298
| 3.99824
| 1.59466
| 1.24056
| 2.7858
| 79.53
| -0.1938
| 0.0367
| 0.2305
| 987.6429
| 0.14049
| -380.883286
| -380.876846
| -380.875902
| -380.913958
| 26.601
|
C1C2NC2C2=CC=CN12
|
c1cc2n(c1)CC1NC21
| false
|
C1CC2CC3CC3C2C1
|
c1cc2n(c1)CC1NC21
| 120.155
| 34.0967
| 0.5146
| 2
| 1
|
60,932
| 2.75053
| 1.14665
| 0.93809
| 3.8282
| 65.29
| -0.2448
| -0.0294
| 0.2154
| 1,241.5953
| 0.133216
| -496.069766
| -496.06044
| -496.059496
| -496.104282
| 34.043
|
OC(C=O)C1C(O)C1O
|
O=CC(O)C1C(O)C1O
| false
|
CCC(C)C1C(C)C1C
|
C1CC1
| 132.115
| 27.5744
| -2.1022
| 4
| 3
|
117,241
| 3.93786
| 0.76621
| 0.73681
| 3.4325
| 82.13
| -0.241
| -0.0101
| 0.2309
| 1,664.7066
| 0.179811
| -424.220988
| -424.210698
| -424.209754
| -424.257105
| 36.447
|
COCC(=O)C1CC1C
|
COCC(=O)C1CC1C
| true
|
CCCC(C)C1CC1C
|
C1CC1
| 128.171
| 34.154
| 0.8579
| 2
| 0
|
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