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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
56,167
| 3.50704
| 0.90553
| 0.77048
| 1.4403
| 76.33
| -0.2446
| 0.0082
| 0.2528
| 1,515.6383
| 0.168703
| -440.301988
| -440.291776
| -440.290831
| -440.33866
| 35.852
|
CC(=O)OCC1(C)CN1
|
CC(=O)OCC1(C)CN1
| true
|
CC(C)CCC1(C)CC1
|
C1CN1
| 129.159
| 33.0407
| -0.0886
| 3
| 1
|
90,253
| 3.2961
| 1.39065
| 1.16708
| 0.1414
| 89.12
| -0.2436
| 0.0871
| 0.3308
| 1,165.3214
| 0.207027
| -351.118925
| -351.110624
| -351.10968
| -351.152004
| 33.45
|
CC1CC23CCC2CC13
|
CC1CC23CCC2CC13
| true
|
CC1CC23CCC2CC13
|
C1CC23CCC2CC13
| 122.211
| 37.045
| 2.4425
| 0
| 0
|
91,108
| 2.74581
| 1.78986
| 1.44358
| 1.5871
| 80.1
| -0.2385
| 0.0767
| 0.3152
| 999.834
| 0.185781
| -387.09952
| -387.09215
| -387.091206
| -387.13111
| 30.253
|
CC1CC2C3COC1C23
|
CC1CC2C3COC1C32
| false
|
CC1CC2C3CCC1C32
|
C1CC2C3COC1C23
| 124.183
| 33.991
| 1.2872
| 1
| 0
|
19,563
| 4.06486
| 2.12188
| 1.93424
| 1.7272
| 68.59
| -0.2301
| 0.012
| 0.242
| 753.5874
| 0.131796
| -346.541927
| -346.535915
| -346.534971
| -346.571665
| 24.916
|
C1OC11C2CC1C=C2
|
C1=CC2CC1C21CO1
| false
|
C1CC2CC1C21CC1
|
C1=CC2CC1C21CO1
| 108.14
| 29.42
| 0.9613
| 1
| 0
|
71,573
| 3.32776
| 1.47636
| 1.4726
| 0.4775
| 74.58
| -0.2358
| 0.0752
| 0.311
| 1,007.1227
| 0.158519
| -422.991531
| -422.983793
| -422.982849
| -423.023133
| 31.356
|
CC12CC3(C)OC1C3O2
|
CC12CC3(C)OC1C3O2
| true
|
CC12CC3C1CC3(C)C2
|
C1C2OC3C1OC23
| 126.155
| 31.173
| 0.7051
| 2
| 0
|
35,324
| 3.69261
| 1.18846
| 1.05632
| 4.4224
| 76.52
| -0.2407
| -0.0132
| 0.2276
| 1,147.7014
| 0.1241
| -400.743328
| -400.735558
| -400.734614
| -400.776109
| 29.492
|
N#CC1OC2(CC2)C=C1
|
N#CC1C=CC2(CC2)O1
| false
|
CCC1CCC2(CC2)C1
|
C1=CC2(CC2)OC1
| 121.139
| 31.591
| 0.99758
| 2
| 0
|
27,278
| 2.9896
| 1.54874
| 1.05305
| 2.0095
| 87.3
| -0.1875
| 0.055
| 0.2425
| 1,164.6599
| 0.173884
| -366.070396
| -366.062242
| -366.061298
| -366.103363
| 31.143
|
CC1=C2CCCN2C=C1
|
Cc1ccn2c1CCC2
| false
|
CC1CCC2CCCC12
|
c1cc2n(c1)CCC2
| 121.183
| 37.49
| 1.74272
| 1
| 0
|
68,297
| 2.71539
| 1.52414
| 1.39599
| 1.5254
| 79.17
| -0.2404
| 0.0704
| 0.3108
| 1,044.924
| 0.171548
| -403.062643
| -403.054659
| -403.053714
| -403.094915
| 32.012
|
OC12CN(C1)C21CCC1
|
OC12CN(C1)C21CCC1
| true
|
CC12CC(C1)C21CCC1
|
C1CC2(C1)C1CN2C1
| 125.171
| 33.1048
| -0.0306
| 2
| 1
|
36,289
| 3.797
| 1.03541
| 0.97671
| 4.084
| 82.45
| -0.3043
| 0.0375
| 0.3418
| 1,274.2175
| 0.174043
| -366.021811
| -366.01408
| -366.013136
| -366.054476
| 30.485
|
N#CCC1C2CC1CC2
|
N#CCC1C2CCC1C2
| false
|
CCCC1C2CCC1C2
|
C1CC2CC1C2
| 121.183
| 34.551
| 1.94618
| 1
| 0
|
52,511
| 2.74037
| 0.94403
| 0.83562
| 3.3686
| 89.37
| -0.2474
| -0.044
| 0.2034
| 1,523.5355
| 0.177824
| -387.097598
| -387.086087
| -387.085143
| -387.136717
| 40.062
|
CC#CC(=O)C(C)(C)C
|
CC#CC(=O)C(C)(C)C
| true
|
CCCC(C)C(C)(C)C
| 124.183
| 37.912
| 1.6249
| 1
| 0
|
|
101,475
| 3.27891
| 0.89418
| 0.74388
| 1.6037
| 88.5
| -0.2437
| 0.0787
| 0.3224
| 1,618.1131
| 0.229479
| -389.505526
| -389.49527
| -389.494326
| -389.541504
| 37.8
|
CCC(C)C1CCOC1
|
CCC(C)C1CCOC1
| true
|
CCC(C)C1CCCC1
|
C1CCOC1
| 128.215
| 38.381
| 2.069
| 1
| 0
|
10,618
| 2.60876
| 1.69825
| 1.25146
| 1.5688
| 75.06
| -0.2473
| 0.044
| 0.2913
| 1,036.8168
| 0.151609
| -347.755729
| -347.746666
| -347.745722
| -347.78907
| 33.547
|
CC1CC1(CO)C#C
|
C#CC1(CO)CC1C
| false
|
CCC1(CC)CC1C
|
C1CC1
| 110.156
| 32.1328
| 0.6381
| 1
| 1
|
129,176
| 5.40247
| 1.35886
| 1.08642
| 2.3764
| 63.85
| -0.2157
| -0.0187
| 0.197
| 992.8159
| 0.079357
| -468.780724
| -468.774218
| -468.773274
| -468.811641
| 24.884
|
N=C1NC2=C(ON=C2)O1
|
N=c1[nH]c2cnoc2o1
| false
|
CC1CC2CCCC2C1
|
N=c1[nH]c2cnoc2o1
| 125.087
| 26.4804
| 0.22837
| 4
| 2
|
116,724
| 4.0729
| 0.74195
| 0.66906
| 4.4662
| 81.77
| -0.2379
| 0.0112
| 0.2492
| 1,715.5193
| 0.168635
| -440.258282
| -440.248136
| -440.247192
| -440.295225
| 34.723
|
COC=NC1COC1C
|
COC=NC1COC1C
| true
|
CCCCC1CCC1C
|
C1COC1
| 129.159
| 34.703
| 0.4484
| 3
| 0
|
59,924
| 2.20989
| 0.98692
| 0.8118
| 0.7201
| 90.54
| -0.2593
| 0.035
| 0.2943
| 1,532.81
| 0.178377
| -349.891868
| -349.880973
| -349.880029
| -349.928077
| 40.08
|
CC(C)CC(C#C)C#C
|
C#CC(C#C)CC(C)C
| false
|
CCC(CC)CC(C)C
| 120.195
| 40.611
| 1.9151
| 0
| 0
|
|
24,994
| 4.573
| 1.27708
| 1.01814
| 5.1681
| 67.2
| -0.2276
| 0.0266
| 0.2541
| 1,107.2309
| 0.114862
| -457.819086
| -457.812107
| -457.811163
| -457.850995
| 26.124
|
O=C1OC2=C(CCC2)O1
|
O=c1oc2c(o1)CCC2
| false
|
CC1CC2CCCC2C1
|
O=c1oc2c(o1)CCC2
| 126.111
| 29.269
| 0.7215
| 3
| 0
|
49,956
| 2.56785
| 1.3173
| 1.00539
| 1.9959
| 66.65
| -0.3028
| -0.0602
| 0.2426
| 1,119.4334
| 0.076041
| -431.660959
| -431.652677
| -431.651733
| -431.694437
| 28.4
|
O=CN1CC1(C#N)C#N
|
N#CC1(C#N)CN1C=O
| false
|
CCC1CC1(CC)CC
|
C1CN1
| 121.099
| 26.727
| -0.75564
| 3
| 0
|
89,154
| 2.14577
| 1.56416
| 1.28861
| 1.4689
| 85.41
| -0.2344
| 0.0792
| 0.3137
| 1,168.9382
| 0.20448
| -388.279504
| -388.269988
| -388.269043
| -388.313291
| 36.811
|
CC1OC2(C)C(C)CC12
|
CC1OC2(C)C(C)CC12
| true
|
CC1CC2(C)C(C)CC12
|
C1CC2OCC12
| 126.199
| 36.223
| 1.8198
| 1
| 0
|
98,851
| 3.08011
| 1.13667
| 0.97316
| 2.716
| 72.41
| -0.2537
| 0.0011
| 0.2548
| 1,275.7622
| 0.15889
| -460.186056
| -460.176883
| -460.175939
| -460.220848
| 33.235
|
COC(=O)C1CCC1O
|
COC(=O)C1CCC1O
| true
|
CCC(C)C1CCC1C
|
C1CCC1
| 130.143
| 30.7468
| -0.0697
| 3
| 1
|
60,567
| 2.96262
| 1.00192
| 0.87932
| 2.2732
| 78.83
| -0.2586
| 0.0833
| 0.3418
| 1,409.1927
| 0.180328
| -424.186504
| -424.176713
| -424.175769
| -424.221889
| 35.577
|
CC(C1CO1)C1OC1C
|
CC1OC1C(C)C1CO1
| false
|
CC1CC1C(C)C1CC1
|
C1OC1CC1CO1
| 128.171
| 33.239
| 0.8086
| 2
| 0
|
84,436
| 2.48231
| 1.67306
| 1.21743
| 1.7265
| 83.27
| -0.2388
| 0.0071
| 0.2459
| 1,119.8667
| 0.180637
| -387.10024
| -387.090952
| -387.090008
| -387.133464
| 35.876
|
CC1C=CC2(C)OC12C
|
CC1C=CC2(C)OC12C
| true
|
CC1CCC2(C)CC12C
|
C1=CC2OC2C1
| 124.183
| 36.199
| 1.7399
| 1
| 0
|
55,115
| 2.43303
| 1.44333
| 1.16551
| 3.3031
| 79.51
| -0.2235
| -0.0041
| 0.2195
| 1,153.3199
| 0.169535
| -403.12961
| -403.120392
| -403.119448
| -403.16401
| 34.474
|
CC(=O)C1CC2NC12C
|
CC(=O)C1CC2NC21C
| false
|
CC(C)C1CC2CC21C
|
C1CC2NC12
| 125.171
| 34.1167
| 0.3258
| 2
| 1
|
111,427
| 1.96332
| 1.53677
| 0.99431
| 1.5724
| 70.89
| -0.2507
| 0.0686
| 0.3193
| 1,212.2535
| 0.15796
| -460.102505
| -460.093237
| -460.092293
| -460.136882
| 33.793
|
OCC1C2OC2C1CO
|
OCC1C(CO)C2OC12
| false
|
CCC1C(CC)C2CC12
|
C1CC2OC12
| 130.143
| 29.8126
| -1.0156
| 3
| 2
|
110,089
| 1.73842
| 1.25604
| 0.84613
| 3.5407
| 79.22
| -0.2537
| -0.0418
| 0.2119
| 1,406.0684
| 0.156568
| -423.033934
| -423.024136
| -423.023192
| -423.069479
| 34.536
|
CCC1C(C=O)C1C=O
|
CCC1C(C=O)C1C=O
| true
|
CCC1C(CC)C1CC
|
C1CC1
| 126.155
| 32.889
| 0.6564
| 2
| 0
|
105,149
| 2.43606
| 1.23427
| 0.96352
| 4.1008
| 74.03
| -0.2697
| -0.0129
| 0.2568
| 1,210.2204
| 0.110944
| -416.74648
| -416.737385
| -416.736441
| -416.780664
| 32.758
|
OCC1(NC1C#N)C#C
|
C#CC1(CO)NC1C#N
| false
|
CCC1CC1(CC)CC
|
C1CN1
| 122.127
| 31.1865
| -1.15392
| 3
| 2
|
22,831
| 2.22599
| 1.53594
| 0.96651
| 1.0443
| 71.75
| -0.252
| -0.0061
| 0.2458
| 1,191.4053
| 0.14778
| -476.180574
| -476.172005
| -476.171061
| -476.213677
| 32.602
|
ON=C1COCCC1O
|
ON=C1COCCC1O
| true
|
CCC1CCCCC1C
|
N=C1CCCOC1
| 131.131
| 30.6643
| -0.4022
| 4
| 2
|
53,561
| 3.46132
| 0.74644
| 0.68362
| 1.3291
| 91.82
| -0.213
| 0.0592
| 0.2723
| 1,764.4092
| 0.191228
| -367.158814
| -367.147531
| -367.146587
| -367.197912
| 38.926
|
CC#CCC1C(C)N1C
|
CC#CCC1C(C)N1C
| true
|
CCCCC1C(C)C1C
|
C1CN1
| 123.199
| 39.08
| 1.1023
| 1
| 0
|
47,538
| 2.48171
| 1.66693
| 1.11889
| 2.4182
| 79.84
| -0.2534
| 0.0133
| 0.2666
| 1,118.7168
| 0.173227
| -403.149424
| -403.141546
| -403.140602
| -403.181818
| 31.293
|
N=C1CCCC2CC2O1
|
N=C1CCCC2CC2O1
| true
|
CC1CCCC2CC2C1
|
N=C1CCCC2CC2O1
| 125.171
| 34.5577
| 1.55267
| 2
| 1
|
58,581
| 2.31542
| 1.37995
| 1.19233
| 1.3026
| 87.77
| -0.241
| 0.0752
| 0.3162
| 1,241.6183
| 0.228662
| -389.513571
| -389.503532
| -389.502588
| -389.547974
| 38.932
|
CC(C)C1(C)CCCO1
|
CC(C)C1(C)CCCO1
| true
|
CC(C)C1(C)CCCC1
|
C1CCOC1
| 128.215
| 38.429
| 2.2115
| 1
| 0
|
28,787
| 2.9341
| 1.6107
| 1.07392
| 2.1218
| 87.27
| -0.1829
| 0.0541
| 0.2369
| 1,144.7191
| 0.174022
| -366.072549
| -366.064526
| -366.063582
| -366.105033
| 31
|
CC1=CC=C2CCCN12
|
Cc1ccc2n1CCC2
| false
|
CC1CCC2CCCC12
|
c1cc2n(c1)CCC2
| 121.183
| 37.49
| 1.74272
| 1
| 0
|
131,812
| 5.69418
| 0.66487
| 0.645
| 2.4959
| 70.2
| -0.2688
| -0.0245
| 0.2443
| 1,697.1119
| 0.137123
| -451.308236
| -451.299406
| -451.298461
| -451.34383
| 30.379
|
OCCCC1=NNN=N1
|
OCCCc1nn[nH]n1
| false
|
CCCCC1CCCC1
|
c1nn[nH]n1
| 128.135
| 29.5845
| -0.8754
| 4
| 2
|
82,802
| 2.76208
| 1.52027
| 1.47832
| 0.0881
| 88
| -0.2469
| 0.0787
| 0.3256
| 1,064.1948
| 0.209668
| -351.136694
| -351.129038
| -351.128094
| -351.168366
| 32.155
|
CC1C2CC3CC(C3)C12
|
CC1C2CC3CC(C3)C12
| true
|
CC1C2CC3CC(C3)C12
|
C1C2CC1C1CC1C2
| 122.211
| 36.975
| 2.2984
| 0
| 0
|
107,447
| 3.35835
| 1.3126
| 1.15632
| 2.2613
| 77.64
| -0.23
| 0.0576
| 0.2876
| 1,126.4283
| 0.17315
| -403.113964
| -403.106107
| -403.105162
| -403.146057
| 31.756
|
OCC12NC1CC1CC21
|
OCC12NC1CC1CC12
| false
|
CCC12CC1CC1CC12
|
C1C2CC2C2NC12
| 125.171
| 32.9545
| -0.2709
| 2
| 2
|
120,847
| 3.22934
| 0.62402
| 0.56852
| 1.5665
| 90.98
| -0.2559
| 0.0939
| 0.3498
| 2,121.642
| 0.227074
| -389.488436
| -389.477286
| -389.476342
| -389.525944
| 39.805
|
CCCC1OC1CCC
|
CCCC1OC1CCC
| true
|
CCCC1CC1CCC
|
C1CO1
| 128.215
| 38.477
| 2.354
| 1
| 0
|
27,389
| 1.9881
| 1.88901
| 0.96908
| 8.072
| 75.39
| -0.1728
| -0.0145
| 0.1583
| 1,133.507
| 0.11474
| -450.177314
| -450.169266
| -450.168322
| -450.209646
| 31.211
|
NC1=[NH+]C(=N)C=C([O-])N1
|
N=c1cc([O-])[nH]c(N)[nH+]1
| false
|
CC1CC(C)CC(C)C1
|
N=c1cc[nH]c[nH+]1
| 126.119
| 27.0615
| -2.03593
| 3
| 3
|
30,241
| 4.50189
| 1.13492
| 0.95574
| 2.5133
| 81.24
| -0.1791
| 0.0366
| 0.2157
| 1,245.3248
| 0.149719
| -398.135042
| -398.126744
| -398.1258
| -398.167838
| 31.434
|
CC1CN2C=C(N)N=C12
|
CC1Cn2cc(N)nc21
| false
|
CC1CC2CC(C)C2C1
|
c1cn2c(n1)CC2
| 123.159
| 35.0544
| 0.5824
| 3
| 1
|
21,004
| 3.65214
| 1.75069
| 1.20355
| 2.3548
| 73.26
| -0.1871
| 0.0346
| 0.2218
| 1,004.295
| 0.142765
| -360.06595
| -360.057247
| -360.056302
| -360.099296
| 30.8
|
CN1C=C(N)C(C)=N1
|
Cc1nn(C)cc1N
| false
|
CC1CC(C)C(C)C1
|
c1cn[nH]c1
| 111.148
| 32.3574
| 0.31072
| 3
| 1
|
102,671
| 2.13578
| 0.78605
| 0.61126
| 4.3336
| 90.72
| -0.3088
| 0.0389
| 0.3477
| 1,878.8078
| 0.215911
| -368.445215
| -368.433911
| -368.432967
| -368.482794
| 40.033
|
CCC(CC)CCC#N
|
CCC(CC)CCC#N
| true
|
CCCCC(CC)CC
| 125.215
| 38.919
| 2.72638
| 1
| 0
|
|
73,396
| 2.72048
| 2.11349
| 1.55719
| 2.1524
| 74.78
| -0.2166
| 0.0095
| 0.226
| 894.6658
| 0.149679
| -401.900231
| -401.893368
| -401.892424
| -401.930898
| 28.929
|
OC12CCN3C1C=CC23
|
OC12CCN3C1C=CC32
| false
|
CC12CCC3C1CCC32
|
C1=CC2C3CCN2C13
| 123.155
| 32.9888
| -0.2562
| 2
| 1
|
53,727
| 3.12398
| 0.72201
| 0.67705
| 3.5664
| 91.08
| -0.2513
| -0.0432
| 0.2081
| 1,794.3431
| 0.17793
| -387.097433
| -387.086036
| -387.085092
| -387.136745
| 39.958
|
CC(=O)C#CC(C)(C)C
|
CC(=O)C#CC(C)(C)C
| true
|
CC(C)CCC(C)(C)C
| 124.183
| 37.912
| 1.6249
| 1
| 0
|
|
96,663
| 3.49381
| 0.92709
| 0.73689
| 1.7992
| 73.9
| -0.2329
| -0.0923
| 0.1405
| 1,473.7926
| 0.12288
| -471.251897
| -471.24232
| -471.241375
| -471.286805
| 33.505
|
CN=C(N)NC(=O)C=O
|
CN=C(N)NC(=O)C=O
| true
|
CCC(C)CC(C)CC
| 129.119
| 31.7531
| -1.754
| 3
| 2
|
|
61,366
| 4.17949
| 0.80401
| 0.78154
| 5.3859
| 75.04
| -0.2483
| -0.0742
| 0.1741
| 1,464.3271
| 0.121023
| -437.880806
| -437.870991
| -437.870047
| -437.916754
| 33.565
|
CN(CC(=O)C#C)C=O
|
C#CC(=O)CN(C)C=O
| false
|
CCC(C)CC(C)CC
| 125.127
| 32.534
| -0.7231
| 2
| 0
|
|
71,306
| 2.52964
| 1.89743
| 1.39164
| 2.7155
| 77.04
| -0.2195
| 0.0693
| 0.2887
| 989.399
| 0.173321
| -403.112785
| -403.105316
| -403.104371
| -403.144117
| 31.031
|
OC12CN3C(CCC1)C23
|
OC12CCCC3C1N3C2
| false
|
CC12CCCC3C(C1)C32
|
C1CC2CN3C(C1)C23
| 125.171
| 33.0828
| -0.0322
| 2
| 1
|
124,934
| 2.28117
| 1.84859
| 1.03425
| 3.3268
| 75.7
| -0.2465
| -0.0617
| 0.1848
| 1,106.0652
| 0.122709
| -437.896304
| -437.887534
| -437.88659
| -437.930866
| 30.934
|
CC1=C(C)C(=O)C=NO1
|
Cc1oncc(=O)c1C
| false
|
CC1CCCC(C)C1C
|
O=c1cconc1
| 125.127
| 32.247
| 0.65164
| 3
| 0
|
64,927
| 4.04926
| 0.70708
| 0.65981
| 0.1706
| 95.7
| -0.2247
| 0.0535
| 0.2781
| 1,802.1081
| 0.18153
| -349.90879
| -349.899069
| -349.898125
| -349.945044
| 36.004
|
CC1(CC1)C#CC1CC1
|
CC1(C#CC2CC2)CC1
| false
|
CC1(CCC2CC2)CC1
|
C(#CC1CC1)C1CC1
| 120.195
| 37.841
| 2.1999
| 0
| 0
|
12,369
| 2.93783
| 2.15107
| 1.46945
| 1.8073
| 69.27
| -0.2424
| 0.0095
| 0.2519
| 896.7856
| 0.154214
| -384.946158
| -384.938373
| -384.937429
| -384.977914
| 29.861
|
CC1OCC=CC1O
|
CC1OCC=CC1O
| true
|
CC1CCCCC1C
|
C1=CCOCC1
| 114.144
| 30.5608
| 0.3222
| 2
| 1
|
89,996
| 3.9367
| 1.04191
| 0.97891
| 0.1574
| 92.16
| -0.2306
| 0.027
| 0.2576
| 1,348.4525
| 0.206895
| -351.164275
| -351.155547
| -351.154603
| -351.197717
| 34.49
|
CC1CC2(CCC2)C=C1
|
CC1C=CC2(CCC2)C1
| false
|
CC1CCC2(CCC2)C1
|
C1=CC2(CC1)CCC2
| 122.211
| 39.205
| 2.7527
| 0
| 0
|
26,979
| 3.262
| 1.26613
| 0.93865
| 2.7737
| 70.92
| -0.2472
| -0.0077
| 0.2396
| 1,173.0629
| 0.113084
| -416.863415
| -416.855137
| -416.854192
| -416.897658
| 29.058
|
CC1=C(CC#N)N=CO1
|
Cc1ocnc1CC#N
| false
|
CCCC1CCCC1C
|
c1cocn1
| 122.127
| 30.557
| 1.0491
| 3
| 0
|
60,898
| 2.61363
| 1.29196
| 1.04469
| 2.8704
| 75.17
| -0.2391
| -0.0336
| 0.2055
| 1,197.4794
| 0.156879
| -422.98544
| -422.976285
| -422.975341
| -423.02122
| 32.983
|
CC(C=O)C12CC1OC2
|
CC(C=O)C12COC1C2
| false
|
CCC(C)C12CCC1C2
|
C1OC2CC12
| 126.155
| 32.018
| 0.6103
| 2
| 0
|
132,552
| 3.17868
| 1.38749
| 0.97208
| 5.1491
| 71.1
| -0.2368
| -0.0215
| 0.2153
| 1,129.4917
| 0.113796
| -458.174521
| -458.166728
| -458.165783
| -458.206638
| 29.569
|
CC1=CN=C(F)N=C1N
|
Cc1cnc(F)nc1N
| false
|
CC1CCC(C)C(C)C1
|
c1cncnc1
| 127.122
| 31.1394
| 0.50632
| 3
| 1
|
51,669
| 4.51939
| 0.87029
| 0.81844
| 3.0792
| 80.74
| -0.2206
| -0.0228
| 0.1978
| 1,439.8364
| 0.170181
| -403.11018
| -403.101531
| -403.100587
| -403.144679
| 31.821
|
O=CCN1CC2CCC12
|
O=CCN1CC2CCC21
| false
|
CCCC1CC2CCC12
|
C1CC2NCC12
| 125.171
| 34.149
| 0.2795
| 2
| 0
|
37,058
| 3.11469
| 1.74052
| 1.48029
| 1.503
| 78.56
| -0.2155
| 0.016
| 0.2314
| 955.0956
| 0.161929
| -385.883432
| -385.876553
| -385.875608
| -385.914254
| 28.864
|
C1C23CCOC12C=CC3
|
C1=CC23CC2(C1)CCO3
| false
|
C1CC23CCCC2(C1)C3
|
C1=CC23CC2(C1)CCO3
| 122.167
| 34.107
| 1.4955
| 1
| 0
|
133,663
| 3.19526
| 0.88819
| 0.82414
| 2.447
| 62.11
| -0.2682
| 0.0746
| 0.3428
| 1,425.759
| 0.141539
| -570.595125
| -570.585257
| -570.584313
| -570.630975
| 35.014
|
CC(C)OCC(F)(F)F
|
CC(C)OCC(F)(F)F
| true
|
CC(C)CCC(C)(C)C
| 142.12
| 27.143
| 1.9737
| 1
| 0
|
|
51,560
| 3.42162
| 0.85883
| 0.75518
| 3.1721
| 83.04
| -0.2537
| 0.0212
| 0.2749
| 1,555.4533
| 0.170134
| -403.111338
| -403.102074
| -403.10113
| -403.146748
| 33.685
|
N=COC1CC1C1CC1
|
N=COC1CC1C1CC1
| true
|
CCCC1CC1C1CC1
|
C1CC1C1CC1
| 125.171
| 34.4877
| 1.40857
| 2
| 1
|
24,464
| 3.8964
| 1.6216
| 1.14505
| 4.1549
| 90.8
| -0.1683
| -0.0206
| 0.1477
| 1,009.7044
| 0.12923
| -363.682756
| -363.676458
| -363.675514
| -363.713068
| 26.569
|
N1C=CC2=CC=CC2=C1
|
c1cc2cc[nH]cc-2c1
| false
|
C1CCC2CCCC2C1
|
c1cc2cc[nH]cc-2c1
| 117.151
| 37.4147
| 2.1195
| 0
| 1
|
4,211
| 6.0816
| 2.76907
| 1.90272
| 1.2151
| 50.27
| -0.268
| -0.0598
| 0.2082
| 587.5551
| 0.068827
| -363.508158
| -363.503312
| -363.502368
| -363.53684
| 17.906
|
FC1=CN=CC=N1
|
Fc1cnccn1
| false
|
CC1CCCCC1
|
c1cnccn1
| 98.08
| 21.99
| 0.6157
| 2
| 0
|
44,402
| 3.51651
| 1.50178
| 1.47081
| 2.9692
| 78.22
| -0.2379
| -0.0297
| 0.2082
| 948.1889
| 0.136781
| -384.599544
| -384.592881
| -384.591937
| -384.630358
| 27.92
|
O=C1CC2C3CC12C=C3
|
O=C1CC2C3C=CC12C3
| false
|
CC1CC2C3CCC12C3
|
O=C1CC2C3C=CC12C3
| 120.151
| 32.794
| 1.1515
| 1
| 0
|
66,737
| 2.49587
| 2.40801
| 1.78754
| 3.9769
| 75.52
| -0.2022
| -0.0504
| 0.1518
| 841.0659
| 0.13626
| -380.730313
| -380.723581
| -380.722637
| -380.760907
| 27.832
|
CC12C3C4C1CN=C2N34
|
CC12C3=NCC1C1C2N31
| false
|
CC12C3CCC1C1C3C12
|
C1N=C2C3C1C1C3N21
| 120.155
| 33.314
| 0.101
| 2
| 0
|
105,862
| 2.14636
| 1.66486
| 1.24669
| 1.2582
| 66.57
| -0.2423
| 0.0068
| 0.2491
| 1,054.1517
| 0.122213
| -474.961953
| -474.953309
| -474.952365
| -474.995475
| 31.592
|
COC12C(O)C1OC2=N
|
COC12C(=N)OC1C2O
| false
|
CCC12C(C)CC1C2C
|
N=C1OC2CC12
| 129.115
| 28.3465
| -0.87783
| 4
| 2
|
132,759
| 2.27507
| 1.77696
| 1.00397
| 1.0482
| 75.19
| -0.2216
| 0.0011
| 0.2227
| 1,106.167
| 0.124042
| -445.928568
| -445.920577
| -445.919633
| -445.960882
| 30.731
|
CC1=C(F)C=CC=C1O
|
Cc1c(O)cccc1F
| false
|
CC1CCCC(C)C1C
|
c1ccccc1
| 126.13
| 32.8018
| 1.83972
| 1
| 1
|
57,747
| 6.73753
| 0.44846
| 0.43349
| 3.7151
| 96.08
| -0.2651
| -0.0858
| 0.1793
| 2,396.9522
| 0.109118
| -420.579566
| -420.5694
| -420.568456
| -420.616657
| 33.91
|
CC(O)C#CC#CC=O
|
CC(O)C#CC#CC=O
| true
|
CCCCCCC(C)C
| 122.123
| 33.2968
| -0.4271
| 2
| 1
|
|
14,378
| 3.84016
| 2.29011
| 1.9408
| 1.8262
| 71.27
| -0.2452
| 0.0802
| 0.3254
| 760.6954
| 0.156913
| -347.73793
| -347.732071
| -347.731127
| -347.767458
| 25.057
|
C1OC2CC3CC12C3
|
C1C2CC3(COC13)C2
| false
|
C1CC23CC(CC12)C3
|
C1C2CC3(COC13)C2
| 110.156
| 29.514
| 1.1853
| 1
| 0
|
47,331
| 3.25485
| 1.19792
| 0.89624
| 4.4762
| 78.18
| -0.2444
| -0.0794
| 0.165
| 1,212.0086
| 0.114548
| -416.857154
| -416.849392
| -416.848448
| -416.889628
| 28.949
|
O=C1CCNC(=C1)C#N
|
N#CC1=CC(=O)CCN1
| false
|
CCC1CCCC(C)C1
|
O=C1C=CNCC1
| 122.127
| 31.3227
| -0.04372
| 3
| 1
|
129,716
| 2.36001
| 1.905
| 1.05478
| 2.0629
| 76.19
| -0.182
| -0.0229
| 0.1591
| 1,053.2173
| 0.114786
| -450.143577
| -450.135543
| -450.134599
| -450.175666
| 31.208
|
NC1=C(O)C=NNC1=N
|
N=c1[nH]ncc(O)c1N
| false
|
CC1CCCC(C)C1C
|
N=c1cccn[nH]1
| 126.119
| 30.5196
| -0.82303
| 4
| 4
|
89,216
| 2.64436
| 1.56001
| 1.20918
| 3.9193
| 61.28
| -0.2664
| -0.0036
| 0.2628
| 1,015.4115
| 0.11133
| -494.893332
| -494.885231
| -494.884287
| -494.926111
| 30.097
|
OC1CC2(O)C1OC2=O
|
O=C1OC2C(O)CC12O
| false
|
CC1CC2(C)C(C)CC12
|
O=C1OC2CCC12
| 130.099
| 25.4536
| -1.5925
| 4
| 2
|
19,105
| 4.51256
| 2.15055
| 2.10559
| 2.0135
| 69.07
| -0.2266
| 0.0782
| 0.3049
| 733.8042
| 0.144227
| -326.642375
| -326.636435
| -326.635491
| -326.672076
| 24.536
|
CC1C2C3C4C1C2N34
|
CC1C2C3C1C1C2N31
| false
|
CC1C2C3C1C1C2C31
|
C1C2C3C1C1C2N31
| 107.156
| 29.347
| 0.3171
| 1
| 0
|
12,187
| 3.12442
| 1.66849
| 1.38754
| 0.9382
| 64.8
| -0.2528
| -0.0401
| 0.2127
| 928.5521
| 0.103994
| -382.499459
| -382.491421
| -382.490476
| -382.532314
| 28.624
|
CC1OC(C#C)C1=O
|
C#CC1OC(C)C1=O
| false
|
CCC1CC(C)C1C
|
O=C1COC1
| 110.112
| 28.175
| -0.024
| 2
| 0
|
29,639
| 2.31662
| 1.66198
| 0.98561
| 3.6617
| 81.66
| -0.1772
| 0.0408
| 0.218
| 1,211.8047
| 0.158035
| -419.250866
| -419.240988
| -419.240044
| -419.286102
| 35.013
|
CN1C(=N)OC(C)=C1C
|
Cc1oc(=N)n(C)c1C
| false
|
CC1CC(C)C(C)C1C
|
N=c1[nH]cco1
| 126.159
| 33.0077
| 0.71441
| 3
| 1
|
68,269
| 2.51637
| 1.46603
| 1.43455
| 2.7273
| 75.08
| -0.2373
| 0.0259
| 0.2632
| 1,026.2079
| 0.132112
| -421.720947
| -421.712007
| -421.711063
| -421.754016
| 34.125
|
CC12CC(O1)C2(O)C#C
|
C#CC1(O)C2CC1(C)O2
| false
|
CCC1(C)C2CC1(C)C2
|
C1C2CC1O2
| 124.139
| 31.6778
| -0.0881
| 2
| 1
|
4,336
| 3.58374
| 1.7601
| 1.19792
| 0.2951
| 82.66
| -0.2298
| 0.0072
| 0.2371
| 1,026.6316
| 0.154648
| -310.752381
| -310.744258
| -310.743314
| -310.786957
| 29.394
|
CC1=CC=CC(C)=C1
|
Cc1cccc(C)c1
| false
|
CC1CCCC(C)C1
|
c1ccccc1
| 106.168
| 35.916
| 2.30344
| 0
| 0
|
66,278
| 1.98341
| 1.67683
| 1.41146
| 2.6499
| 73.68
| -0.2485
| -0.0377
| 0.2107
| 1,036.469
| 0.134345
| -421.82135
| -421.812659
| -421.811715
| -421.854586
| 33.059
|
OC1(CCCC1=O)C#C
|
C#CC1(O)CCCC1=O
| false
|
CCC1(C)CCCC1C
|
O=C1CCCC1
| 124.139
| 32.6408
| 0.1037
| 2
| 1
|
100,614
| 2.09112
| 1.20829
| 0.80506
| 1.375
| 83.31
| -0.2616
| 0.0322
| 0.2939
| 1,409.6786
| 0.154784
| -385.812434
| -385.80168
| -385.800736
| -385.848208
| 39
|
CC(CO)C(C#C)C#C
|
C#CC(C#C)C(C)CO
| false
|
CCC(C)C(CC)CC
| 122.167
| 37.4058
| 0.4974
| 1
| 1
|
|
3,673
| 7.83458
| 2.03311
| 1.63058
| 1.9537
| 52.61
| -0.247
| 0.0004
| 0.2474
| 716.0947
| 0.090286
| -360.520081
| -360.513792
| -360.512848
| -360.550356
| 22.655
|
CC1=CC(O)=NO1
|
Cc1cc(O)no1
| false
|
CC1CCC(C)C1
|
c1cnoc1
| 99.089
| 22.9048
| 0.68862
| 3
| 1
|
10,496
| 3.02164
| 1.29129
| 1.0166
| 2.4142
| 74.19
| -0.2337
| 0.0398
| 0.2735
| 1,197.6614
| 0.140963
| -363.806646
| -363.797465
| -363.796521
| -363.841831
| 31.87
|
CC#CC1(CO)CN1
|
CC#CC1(CO)CN1
| true
|
CCCC1(CC)CC1
|
C1CN1
| 111.144
| 31.2695
| -0.656
| 2
| 2
|
8,703
| 2.37674
| 1.65212
| 1.31383
| 2.9006
| 71.23
| -0.2493
| -0.0238
| 0.2255
| 1,067.6616
| 0.173201
| -386.15676
| -386.146596
| -386.145651
| -386.191614
| 36.123
|
CCC(O)(CC)C=O
|
CCC(O)(C=O)CC
| false
|
CCC(C)(CC)CC
| 116.16
| 31.5958
| 0.7364
| 2
| 1
|
|
30,861
| 2.48087
| 1.38685
| 0.9348
| 0.7842
| 65.4
| -0.2007
| 0.031
| 0.2317
| 1,205.6194
| 0.112577
| -491.106135
| -491.097533
| -491.096589
| -491.139596
| 31.379
|
CNC1=C(O)N=C(O)O1
|
CNc1oc(O)nc1O
| false
|
CCC1CC(C)CC1C
|
c1cocn1
| 130.103
| 29.3793
| 0.1275
| 5
| 3
|
45,635
| 3.5859
| 0.95486
| 0.81756
| 2.6217
| 80.35
| -0.2421
| -0.0172
| 0.225
| 1,383.6396
| 0.134062
| -384.691535
| -384.682854
| -384.68191
| -384.725747
| 32.175
|
O=C1CC=C(CC#C)C1
|
C#CCC1=CCC(=O)C1
| false
|
CCCC1CCC(C)C1
|
O=C1CC=CC1
| 120.151
| 35.774
| 1.299
| 1
| 0
|
8,579
| 3.90375
| 1.93447
| 1.67806
| 0.3499
| 70.7
| -0.2083
| 0.0829
| 0.2912
| 855.1841
| 0.167719
| -365.025238
| -365.018367
| -365.017423
| -365.055961
| 27.783
|
CC1CN2CC(C2)O1
|
CC1CN2CC(C2)O1
| true
|
CC1CC2CC(C1)C2
|
C1CN2CC(C2)O1
| 113.16
| 30.775
| 0.0893
| 2
| 0
|
38,114
| 3.00658
| 1.88856
| 1.35432
| 1.6776
| 81.51
| -0.2182
| 0.0019
| 0.2201
| 955.5293
| 0.151137
| -364.806168
| -364.799578
| -364.798634
| -364.836819
| 27.731
|
C1C=CC23NC2C=CC13
|
C1=CC23NC2C=CC3C1
| false
|
C1CC2CCC3CC23C1
|
C1=CC23NC2C=CC3C1
| 119.167
| 36.0417
| 0.8429
| 1
| 1
|
42,718
| 2.52678
| 2.19197
| 1.75197
| 1.921
| 71.85
| -0.223
| -0.0111
| 0.212
| 839.9757
| 0.126763
| -400.726015
| -400.719758
| -400.718814
| -400.756292
| 26.215
|
O=C1C2C=CC1N1CC21
|
O=C1C2C=CC1N1CC21
| true
|
CC1C2CCC1C1CC21
|
O=C1C2C=CC1N1CC21
| 121.139
| 31.919
| -0.1921
| 2
| 0
|
35,007
| 2.88605
| 1.33411
| 1.09199
| 4.4308
| 74.69
| -0.2617
| -0.0047
| 0.257
| 1,090.7614
| 0.099735
| -399.477902
| -399.470023
| -399.469079
| -399.510442
| 29.329
|
C#CC12COC1C2C#N
|
C#CC12COC1C2C#N
| true
|
CCC1C2CCC12CC
|
C1OC2CC12
| 119.123
| 30.109
| 0.15818
| 2
| 0
|
59,550
| 2.46315
| 1.31065
| 1.02484
| 1.4613
| 85.62
| -0.237
| 0.0716
| 0.3086
| 1,285.3081
| 0.204474
| -388.269337
| -388.259505
| -388.258561
| -388.303628
| 37.768
|
CC(O)C1CC2CC12C
|
CC(O)C1CC2CC21C
| false
|
CC(C)C1CC2CC21C
|
C1CC2CC12
| 126.199
| 36.0018
| 1.4133
| 1
| 1
|
61,479
| 2.69549
| 0.88937
| 0.82449
| 4.6908
| 73.38
| -0.3151
| -0.0023
| 0.3128
| 1,445.6793
| 0.13437
| -418.033592
| -418.023664
| -418.02272
| -418.069129
| 34.673
|
CC(CC(O)C#N)C#N
|
CC(C#N)CC(O)C#N
| false
|
CCC(C)CC(C)CC
| 124.143
| 31.0138
| 0.42066
| 3
| 1
|
|
132,332
| 2.10176
| 1.8474
| 0.98319
| 2.5628
| 62.28
| -0.2344
| -0.0426
| 0.1918
| 1,061.0291
| 0.077885
| -513.958792
| -513.951873
| -513.950929
| -513.99042
| 26.185
|
OC1=NC(F)=CC(=N)O1
|
N=c1cc(F)nc(O)o1
| false
|
CC1CC(C)CC(C)C1
|
N=c1ccnco1
| 130.078
| 23.9805
| -0.00123
| 4
| 2
|
5,292
| 5.14325
| 1.63315
| 1.24084
| 1.8054
| 61.61
| -0.2286
| -0.0173
| 0.2113
| 897.3018
| 0.097902
| -394.82056
| -394.813821
| -394.812877
| -394.851659
| 25.104
|
NC(=N)C1=COC=N1
|
N=C(N)c1cocn1
| false
|
CC(C)C1CCCC1
|
c1cocn1
| 111.104
| 27.5191
| -0.04133
| 3
| 2
|
69,786
| 2.60189
| 1.87594
| 1.33696
| 3.9389
| 75.21
| -0.2468
| -0.0107
| 0.2361
| 989.8219
| 0.148476
| -401.9413
| -401.933634
| -401.93269
| -401.973121
| 30.225
|
CC12CC1C1CN1C2=O
|
CC12CC1C1CN1C2=O
| true
|
CC1C2CC2C2CC12C
|
O=C1C2CC2C2CN12
| 123.155
| 31.715
| 0.237
| 1
| 0
|
58
| 10.68423
| 4.3198
| 3.07993
| 5.1815
| 38.31
| -0.2739
| -0.0438
| 0.2301
| 384.5574
| 0.056619
| -242.19573
| -242.190591
| -242.189646
| -242.223513
| 17.465
|
NC(=N)C#N
|
N#CC(=N)N
| false
|
CCC(C)C
| 69.067
| 17.5271
| -0.55405
| 2
| 2
|
|
103,136
| 2.3667
| 1.48521
| 1.13413
| 3.6778
| 73.97
| -0.2392
| 0.0263
| 0.2655
| 1,141.4426
| 0.158771
| -456.338072
| -456.328743
| -456.327799
| -456.371716
| 35.341
|
CC1NC(=N)C1(O)CO
|
CC1NC(=N)C1(O)CO
| true
|
CCC1(C)C(C)CC1C
|
N=C1CCN1
| 130.147
| 32.36
| -1.32123
| 3
| 4
|
99,411
| 2.13196
| 1.10891
| 0.78798
| 5.5353
| 76.15
| -0.2627
| -0.0592
| 0.2035
| 1,406.0302
| 0.111268
| -413.006381
| -412.99634
| -412.995396
| -413.043013
| 33.046
|
CNC(=NCC#N)C#N
|
CNC(C#N)=NCC#N
| false
|
CCCCC(CC)CC
| 122.131
| 32.5877
| -0.34854
| 3
| 1
|
|
47,636
| 2.44644
| 1.67418
| 1.12824
| 5.1344
| 69.58
| -0.2376
| -0.0835
| 0.1541
| 1,049.8923
| 0.112041
| -457.777921
| -457.770066
| -457.769122
| -457.811322
| 28.575
|
O=C1COCC=CC1=O
|
O=C1C=CCOCC1=O
| false
|
CC1CCCCCC1C
|
O=C1C=CCOCC1=O
| 126.111
| 29.973
| -0.289
| 3
| 0
|
87,045
| 2.34205
| 1.38924
| 0.99998
| 1.8448
| 85.83
| -0.2392
| 0.0437
| 0.2829
| 1,257.8159
| 0.169111
| -365.939984
| -365.930532
| -365.929588
| -365.974094
| 35.97
|
CC1NC1(C#C)C1CC1
|
C#CC1(C2CC2)NC1C
| false
|
CCC1(C2CC2)CC1C
|
C1CC1C1CN1
| 121.183
| 36.8857
| 0.7601
| 1
| 1
|
117,045
| 4.51407
| 0.73271
| 0.64031
| 1.0874
| 73.9
| -0.2498
| -0.0681
| 0.1817
| 1,769.291
| 0.155695
| -460.211902
| -460.201197
| -460.200252
| -460.249415
| 35.936
|
CCCC(=O)C(=O)OC
|
CCCC(=O)C(=O)OC
| true
|
CCCC(C)C(C)CC
| 130.143
| 31.931
| 0.5286
| 3
| 0
|
|
98,701
| 2.77588
| 1.08001
| 0.91084
| 3.4339
| 75.56
| -0.2501
| -0.0316
| 0.2186
| 1,334.9253
| 0.131732
| -421.782667
| -421.772961
| -421.772017
| -421.818374
| 34.144
|
CCC(=O)C1OC1C#C
|
C#CC1OC1C(=O)CC
| false
|
CCC(C)C1CC1CC
|
C1CO1
| 124.139
| 32.792
| 0.3661
| 2
| 0
|
35,093
| 3.0187
| 1.56436
| 1.20409
| 5.5319
| 73.67
| -0.2657
| -0.0099
| 0.2558
| 1,017.2867
| 0.126331
| -400.748549
| -400.741351
| -400.740407
| -400.780536
| 27.302
|
N#CC1C=CC2COC12
|
N#CC1C=CC2COC12
| true
|
CCC1CCC2CCC12
|
C1=CC2COC2C1
| 121.139
| 31.473
| 0.71098
| 2
| 0
|
69,617
| 3.62756
| 1.19162
| 1.1497
| 2.7946
| 81.52
| -0.2023
| 0.0239
| 0.2263
| 1,137.0916
| 0.134125
| -380.730502
| -380.722294
| -380.72135
| -380.762817
| 32.481
|
CC12NC1C1(NC21)C#C
|
C#CC12NC1C1(C)NC12
| false
|
CCC12CC1C1(C)CC12
|
N1C2C1C1NC21
| 120.155
| 33.8164
| -0.9257
| 2
| 2
|
107,696
| 3.19196
| 1.36741
| 1.13856
| 1.0116
| 72.09
| -0.2362
| 0.057
| 0.2932
| 1,111.5849
| 0.146311
| -438.972423
| -438.964105
| -438.963161
| -439.005255
| 31.899
|
CC12OC3(CO)C1NC23
|
CC12OC3(CO)C1NC23
| true
|
CCC12CC3(C)C1CC32
|
N1C2C3OC2C13
| 127.143
| 30.0185
| -1.1396
| 3
| 2
|
73,065
| 3.23927
| 1.06479
| 0.933
| 2.6657
| 76.28
| -0.2408
| -0.0199
| 0.2209
| 1,282.8198
| 0.157581
| -422.99828
| -422.98925
| -422.988306
| -423.03305
| 33.299
|
OC12CCC1C2CC=O
|
O=CCC1C2CCC12O
| false
|
CCCC1C2CCC12C
|
C1CC2CC12
| 126.155
| 31.8448
| 0.3463
| 2
| 1
|
104,124
| 2.58024
| 1.30713
| 1.13473
| 5.2392
| 71.14
| -0.2869
| 0.0446
| 0.3315
| 1,176.3137
| 0.158539
| -460.231085
| -460.222076
| -460.221132
| -460.265069
| 33.138
|
CCC1(C)COC(=O)O1
|
CCC1(C)COC(=O)O1
| true
|
CCC1(C)CCC(C)C1
|
O=C1OCCO1
| 130.143
| 31.129
| 1.3219
| 3
| 0
|
60,314
| 2.39901
| 1.10779
| 0.84479
| 2.4165
| 78.34
| -0.2501
| -0.0637
| 0.1864
| 1,403.4426
| 0.154454
| -422.998126
| -422.987527
| -422.986583
| -423.034993
| 37.281
|
CC(C)OCC(=O)C#C
|
C#CC(=O)COC(C)C
| false
|
CCC(C)CCC(C)C
| 126.155
| 34.928
| 0.6137
| 2
| 0
|
|
10,381
| 2.56348
| 2.16551
| 1.46395
| 3.1017
| 59.1
| -0.2736
| -0.0664
| 0.2072
| 852.8988
| 0.094098
| -398.587858
| -398.580263
| -398.579319
| -398.62045
| 26.048
|
O=CC1(CCO1)C#N
|
N#CC1(C=O)CCO1
| false
|
CCC1(CC)CCC1
|
C1COC1
| 111.1
| 24.977
| -0.13202
| 3
| 0
|
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