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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
61,098
| 2.4169
| 1.24322
| 1.03683
| 4.3136
| 75.27
| -0.2939
| -0.0171
| 0.2768
| 1,181.2298
| 0.10984
| -379.657196
| -379.647622
| -379.646678
| -379.691603
| 33.946
|
CC(CC#C)(C#N)C#N
|
C#CCC(C)(C#N)C#N
| false
|
CCCC(C)(CC)CC
| 118.139
| 32.783
| 1.06316
| 2
| 0
|
|
57,034
| 2.54012
| 1.33041
| 0.91539
| 1.969
| 71.59
| -0.2647
| 0.0193
| 0.2841
| 1,217.6528
| 0.122489
| -437.834732
| -437.825726
| -437.824781
| -437.869036
| 32.522
|
OC(C#C)C1COC1=N
|
C#CC(O)C1COC1=N
| false
|
CCC(C)C1CCC1C
|
N=C1CCO1
| 125.127
| 32.0085
| -0.39583
| 3
| 2
|
41,691
| 3.01288
| 1.8256
| 1.5163
| 0.1172
| 77.12
| -0.208
| 0.0736
| 0.2816
| 944.2293
| 0.174462
| -403.095521
| -403.088823
| -403.087879
| -403.126266
| 28.539
|
C1CC2C1OC1CN2C1
|
C1CC2C1OC1CN2C1
| true
|
C1CC2C1CC1CC2C1
|
C1CC2C1OC1CN2C1
| 125.171
| 33.256
| 0.2318
| 2
| 0
|
66,263
| 2.01676
| 1.62798
| 1.40866
| 1.5724
| 74.29
| -0.2419
| -0.0355
| 0.2064
| 1,044.2611
| 0.133746
| -421.810014
| -421.801119
| -421.800175
| -421.843482
| 32.962
|
CC1(COCC1=O)C#C
|
C#CC1(C)COCC1=O
| false
|
CCC1(C)CCCC1C
|
O=C1CCOC1
| 124.139
| 32.766
| 0.2252
| 2
| 0
|
131,540
| 3.1162
| 1.57867
| 1.11036
| 3.0886
| 67.69
| -0.2163
| 0.0031
| 0.2193
| 1,027.1832
| 0.114918
| -453.922251
| -453.915022
| -453.914078
| -453.954476
| 27.514
|
OC1CNC2=C1C=NO2
|
OC1CNc2oncc21
| false
|
CC1CCC2CCCC12
|
c1noc2c1CCN2
| 126.115
| 29.9525
| 0.1335
| 4
| 2
|
131,571
| 7.27923
| 0.64654
| 0.59601
| 3.1486
| 77.61
| -0.2311
| -0.0092
| 0.2219
| 1,745.2209
| 0.101492
| -432.824543
| -432.816117
| -432.815173
| -432.860453
| 28.89
|
OCC#CC1=CNN=N1
|
OCC#Cc1c[nH]nn1
| false
|
CCCCC1CCCC1
|
c1c[nH]nn1
| 123.115
| 30.3465
| -0.8515
| 3
| 2
|
5,898
| 3.03796
| 1.22842
| 1.07517
| 4.8986
| 74.08
| -0.2565
| 0.0115
| 0.268
| 1,179.0254
| 0.128279
| -342.765902
| -342.75618
| -342.755236
| -342.801382
| 33.391
|
CC#CC(C)(N)C#N
|
CC#CC(C)(N)C#N
| true
|
CCCC(C)(C)CC
| 108.144
| 31.6554
| 0.25068
| 2
| 1
|
|
128,121
| 2.91041
| 1.19543
| 0.86677
| 5.3261
| 72.98
| -0.1958
| 0.0092
| 0.205
| 1,304.1912
| 0.13689
| -451.307121
| -451.297964
| -451.29702
| -451.341968
| 32.162
|
CNC1=C(CO)NN=N1
|
CNc1nn[nH]c1CO
| false
|
CCC1CCCC1CC
|
c1c[nH]nn1
| 128.135
| 31.8522
| -0.6613
| 4
| 3
|
100,547
| 3.58402
| 0.84513
| 0.77915
| 2.4716
| 87.43
| -0.2376
| -0.0089
| 0.2287
| 1,605.8695
| 0.203998
| -388.310694
| -388.300139
| -388.299195
| -388.347192
| 38.18
|
CCC(C)C(=O)C1CC1
|
CCC(C)C(=O)C1CC1
| true
|
CCC(C)C(C)C1CC1
|
C1CC1
| 126.199
| 37.186
| 2.0116
| 1
| 0
|
48,089
| 3.14667
| 1.29094
| 0.97177
| 3.3091
| 77.05
| -0.2376
| -0.0644
| 0.1733
| 1,193.0164
| 0.135593
| -417.966506
| -417.958364
| -417.95742
| -417.999683
| 30.137
|
N=C(C=O)N1C2CCC12
|
N=C(C=O)N1C2CCC21
| false
|
CCC(C)C1C2CCC21
|
C1CC2NC12
| 124.143
| 32.4397
| 0.00917
| 2
| 1
|
6,408
| 5.09226
| 1.03877
| 0.90453
| 7.0042
| 61.31
| -0.251
| 0.028
| 0.279
| 1,236.1378
| 0.142414
| -438.170241
| -438.161641
| -438.160696
| -438.203795
| 31.187
|
[NH3+]CC(O)CC([O-])=O
|
[NH3+]CC(O)CC(=O)[O-]
| false
|
CCC(C)CC(C)C
| 119.12
| 23.3859
| -3.2708
| 3
| 2
|
|
62,059
| 4.23594
| 0.68224
| 0.61185
| 0.9426
| 82.61
| -0.2335
| 0.0321
| 0.2656
| 1,803.6586
| 0.168464
| -403.072274
| -403.062224
| -403.06128
| -403.108088
| 36.505
|
OC(CCN1CC1)C#C
|
C#CC(O)CCN1CC1
| false
|
CCC(C)CCC1CC1
|
C1CN1
| 125.171
| 35.8968
| -0.3138
| 2
| 1
|
77,679
| 1.76254
| 1.67232
| 1.64065
| 1.8862
| 78.31
| -0.2275
| 0.0764
| 0.3039
| 1,077.4778
| 0.181112
| -424.219639
| -424.210152
| -424.209208
| -424.253225
| 36.058
|
CC1C2(O)CCOC12C
|
CC1C2(O)CCOC12C
| true
|
CC1C2(C)CCCC12C
|
C1CC2CC2O1
| 128.171
| 33.0878
| 0.5462
| 2
| 1
|
119,542
| 3.17478
| 1.07896
| 0.89049
| 3.584
| 72.65
| -0.2345
| 0.0018
| 0.2363
| 1,333.5176
| 0.146982
| -439.071244
| -439.062512
| -439.061568
| -439.105317
| 32.104
|
CCNC12CC1OC2=O
|
CCNC12CC1OC2=O
| true
|
CCCC12CC1CC2C
|
O=C1OC2CC12
| 127.143
| 30.9047
| -0.3362
| 3
| 1
|
85,557
| 2.84094
| 1.34806
| 1.01618
| 3.5168
| 79.48
| -0.2057
| 0.0172
| 0.223
| 1,202.9415
| 0.160532
| -419.275982
| -419.266974
| -419.26603
| -419.309743
| 33.938
|
CC1NC(=O)NC=C1C
|
CC1=CNC(=O)NC1C
| false
|
CC1CCC(C)C(C)C1
|
O=C1NC=CCN1
| 126.159
| 34.8864
| 0.5915
| 1
| 2
|
108,658
| 2.31752
| 1.58067
| 0.96018
| 3.9545
| 75.97
| -0.2045
| 0.0032
| 0.2077
| 1,177.1719
| 0.137099
| -455.169863
| -455.161115
| -455.160171
| -455.203353
| 32.548
|
NC1=C(CO)C(=N)OC1
|
N=C1OCC(N)=C1CO
| false
|
CCC1C(C)CCC1C
|
N=C1C=CCO1
| 128.131
| 31.9779
| -0.80103
| 4
| 3
|
56,924
| 2.21264
| 1.25353
| 0.95456
| 4.6593
| 78.77
| -0.27
| 0.0121
| 0.2821
| 1,267.8964
| 0.134495
| -380.822577
| -380.81326
| -380.812316
| -380.857167
| 33.858
|
CC(C#C)C1NC1C#N
|
C#CC(C)C1NC1C#N
| false
|
CCC(C)C1CC1CC
|
C1CN1
| 120.155
| 34.3217
| 0.11968
| 2
| 1
|
11,934
| 3.2788
| 1.8279
| 1.48849
| 4.2714
| 67.68
| -0.2448
| 0.0189
| 0.2637
| 871.2253
| 0.118902
| -362.648614
| -362.641226
| -362.640282
| -362.680096
| 27.805
|
OC12CC1(CC2)C#N
|
N#CC12CCC1(O)C2
| false
|
CCC12CCC1(C)C2
|
C1CC2CC12
| 109.128
| 26.8468
| 0.42498
| 2
| 1
|
240
| 9.27563
| 2.24606
| 1.83479
| 4.0954
| 45.3
| -0.2723
| -0.0251
| 0.2472
| 632.4706
| 0.083113
| -322.460671
| -322.454075
| -322.45313
| -322.491611
| 21.35
|
CC(=N)OC=O
|
CC(=N)OC=O
| true
|
CCCC(C)C
| 87.078
| 20.5497
| 0.15657
| 3
| 1
|
|
120,566
| 3.1976
| 0.90159
| 0.82715
| 1.5931
| 83.26
| -0.2354
| 0.0399
| 0.2753
| 1,468.7652
| 0.16791
| -403.076465
| -403.066272
| -403.065328
| -403.112025
| 37.503
|
CC1(CN1CCO)C#C
|
C#CC1(C)CN1CCO
| false
|
CCCC1CC1(C)CC
|
C1CN1
| 125.171
| 35.8968
| -0.3138
| 2
| 1
|
85,907
| 2.64322
| 1.36767
| 1.20174
| 1.9655
| 81.32
| -0.2325
| 0.0742
| 0.3067
| 1,170.7856
| 0.194266
| -404.342693
| -404.333582
| -404.332638
| -404.37567
| 36.254
|
CC1CC(C)(O)C2NC12
|
CC1CC(C)(O)C2NC12
| true
|
CC1CC(C)(C)C2CC12
|
C1CC2NC2C1
| 127.187
| 35.1165
| 0.1176
| 2
| 2
|
75,871
| 3.2583
| 1.29507
| 0.97239
| 4.874
| 68.95
| -0.249
| -0.0658
| 0.1832
| 1,125.5766
| 0.100462
| -473.869398
| -473.861239
| -473.860294
| -473.902549
| 29.285
|
OC1C(=O)NC=C1C=O
|
O=CC1=CNC(=O)C1O
| false
|
CCC1CCC(C)C1C
|
O=C1CC=CN1
| 127.099
| 28.2965
| -1.4401
| 3
| 2
|
28,807
| 3.12316
| 1.37858
| 1.0476
| 5.1251
| 82.81
| -0.246
| -0.0748
| 0.1712
| 1,136.4961
| 0.125035
| -400.793148
| -400.7853
| -400.784355
| -400.82568
| 29.354
|
CC1=CC=CC(=O)N=C1
|
Cc1cccc(=O)nc1
| false
|
CC1CCCC(C)CC1
|
O=c1cccccn1
| 121.139
| 35.244
| 0.75022
| 2
| 0
|
29,481
| 3.204
| 1.63759
| 1.09103
| 0.1477
| 82.59
| -0.1687
| 0.0393
| 0.208
| 1,075.8164
| 0.138803
| -380.924769
| -380.916886
| -380.915941
| -380.956733
| 30.638
|
CC1=CNC2=C1NC=C2
|
Cc1c[nH]c2cc[nH]c12
| false
|
CC1CCC2CCCC12
|
c1cc2[nH]ccc2[nH]1
| 120.155
| 37.3864
| 1.80442
| 0
| 2
|
3,218
| 3.31714
| 3.16337
| 2.14271
| 1.7727
| 63.15
| -0.2492
| 0.0931
| 0.3422
| 692.4617
| 0.14783
| -309.685045
| -309.678039
| -309.677095
| -309.715562
| 26.607
|
CC1C2OC2C1C
|
CC1C(C)C2OC12
| false
|
CC1C(C)C2CC12
|
C1CC2OC12
| 98.145
| 26.989
| 1.0396
| 1
| 0
|
28,650
| 5.95051
| 1.0402
| 0.88583
| 2.6653
| 86.66
| -0.2173
| -0.0444
| 0.1729
| 1,228.6563
| 0.102132
| -395.752267
| -395.744619
| -395.743675
| -395.78422
| 29.44
|
NC1=CN=C(C=N1)C#C
|
C#Cc1cnc(N)cn1
| false
|
CCC1CCC(C)CC1
|
c1cnccn1
| 119.127
| 34.3794
| 0.0401
| 3
| 1
|
128,073
| 4.44449
| 1.05287
| 0.85582
| 4.2413
| 73.91
| -0.2387
| -0.0124
| 0.2263
| 1,302.3549
| 0.126626
| -434.125002
| -434.116588
| -434.115644
| -434.158856
| 29.908
|
CNC(=O)C1=NNC=C1
|
CNC(=O)c1cc[nH]n1
| false
|
CCC(C)C1CCCC1
|
c1cn[nH]c1
| 125.131
| 31.9779
| -0.2307
| 2
| 2
|
19,755
| 3.85246
| 2.27957
| 2.20744
| 1.8098
| 61.4
| -0.2388
| 0.0909
| 0.3297
| 713.7225
| 0.132725
| -383.728302
| -383.722415
| -383.721471
| -383.758013
| 24.126
|
CC1C2C3OC1OC23
|
CC1C2OC3C(O2)C13
| false
|
CC1C2CC3C(C2)C13
|
C1C2OC3C1C3O2
| 112.128
| 26.188
| 0.376
| 2
| 0
|
24,027
| 4.51893
| 1.08951
| 0.88256
| 0.5179
| 79.21
| -0.2463
| -0.0516
| 0.1947
| 1,240.8333
| 0.11354
| -379.684188
| -379.676497
| -379.675552
| -379.717609
| 28.418
|
C#CCC1=CN=CC=N1
|
C#CCc1cnccn1
| false
|
CCCC1CCCCC1
|
c1cnccn1
| 118.139
| 34.569
| 0.6523
| 2
| 0
|
78,985
| 2.61339
| 1.8898
| 1.44524
| 0.1495
| 85.21
| -0.2312
| 0.0915
| 0.3227
| 1,006.006
| 0.183054
| -349.891002
| -349.883274
| -349.88233
| -349.922551
| 31.914
|
CC1C2C3C4C3C2(C)C14
|
CC1C2C3C4C1C2(C)C34
| false
|
CC1C2C3C4C1C2(C)C34
|
C1C2C3C1C1C2C31
| 120.195
| 34.721
| 1.7642
| 0
| 0
|
122,605
| 3.78912
| 0.75855
| 0.66167
| 1.7437
| 77.52
| -0.2515
| 0.025
| 0.2765
| 1,698.8495
| 0.170146
| -440.271507
| -440.261825
| -440.26088
| -440.307306
| 33.874
|
COCCC1COC1=N
|
COCCC1COC1=N
| true
|
CCCCC1CCC1C
|
N=C1CCO1
| 129.159
| 33.6617
| 0.64657
| 3
| 1
|
12,545
| 3.53821
| 1.9649
| 1.34181
| 1.6312
| 66.31
| -0.2435
| 0.0164
| 0.26
| 916.1128
| 0.143111
| -401.007644
| -401.000186
| -400.999241
| -401.039431
| 27.815
|
CC1OCCN=CO1
|
CC1OC=NCCO1
| false
|
CC1CCCCCC1
|
C1=NCCOCO1
| 115.132
| 29.858
| 0.4075
| 3
| 0
|
112,240
| 2.20051
| 1.38626
| 0.90889
| 5.4721
| 80.58
| -0.2467
| -0.0184
| 0.2283
| 1,299.5162
| 0.158804
| -419.235771
| -419.226469
| -419.225525
| -419.270439
| 33.457
|
CCC1CC(=O)N1C=N
|
CCC1CC(=O)N1C=N
| true
|
CCC1CC(C)C1CC
|
O=C1CCN1
| 126.159
| 34.3257
| 0.60437
| 2
| 1
|
16,442
| 4.12346
| 1.911
| 1.71806
| 1.7834
| 70.82
| -0.2384
| 0.0708
| 0.3093
| 837.7956
| 0.154526
| -347.745384
| -347.738523
| -347.737579
| -347.77598
| 27.497
|
CC12CC1C1COC21
|
CC12CC1C1COC12
| false
|
CC12CC1C1CCC12
|
C1OC2C1C1CC12
| 110.156
| 29.444
| 1.0412
| 1
| 0
|
111,380
| 2.35111
| 1.44939
| 1.07669
| 2.8859
| 71.56
| -0.2652
| 0.0122
| 0.2774
| 1,128.5018
| 0.136656
| -417.961551
| -417.953238
| -417.952294
| -417.994849
| 30.795
|
OCC1C(C#N)C2CN12
|
N#CC1C(CO)N2CC12
| false
|
CCC1C(CC)C2CC12
|
C1CN2CC12
| 124.143
| 30.4708
| -0.81512
| 3
| 1
|
76,358
| 2.01549
| 1.43612
| 1.19265
| 3.5271
| 77.16
| -0.256
| 0.0083
| 0.2644
| 1,129.5155
| 0.121295
| -400.710767
| -400.701177
| -400.700233
| -400.744873
| 34.766
|
CC1C(O)C1(C#C)C#N
|
C#CC1(C#N)C(C)C1O
| false
|
CCC1(CC)C(C)C1C
|
C1CC1
| 121.139
| 32.0498
| 0.14018
| 2
| 1
|
52,691
| 2.87896
| 0.86178
| 0.69264
| 1.9181
| 88.05
| -0.2456
| 0.0394
| 0.285
| 1,677.2514
| 0.180783
| -387.053182
| -387.042728
| -387.041784
| -387.090215
| 36.864
|
CC#CC(O)C1CCC1
|
CC#CC(O)C1CCC1
| true
|
CCCC(C)C1CCC1
|
C1CCC1
| 124.183
| 36.7978
| 1.1707
| 1
| 1
|
122,866
| 6.90587
| 0.50275
| 0.47529
| 2.2079
| 73.24
| -0.2454
| 0.0162
| 0.2616
| 2,253.062
| 0.168973
| -477.441818
| -477.430605
| -477.42966
| -477.480756
| 37.266
|
NCC(=O)OCCCO
|
NCC(=O)OCCCO
| true
|
CCCCCC(C)CC
| 133.147
| 31.7162
| -1.1293
| 4
| 2
|
|
102,622
| 1.82683
| 1.20027
| 0.91175
| 2.3599
| 79.85
| -0.2524
| 0.0255
| 0.2779
| 1,437.5764
| 0.191767
| -441.501666
| -441.49059
| -441.489646
| -441.538758
| 39.113
|
CCC(CO)OC(C)=N
|
CCC(CO)OC(C)=N
| true
|
CCC(CC)CC(C)C
| 131.175
| 35.6505
| 0.77107
| 3
| 2
|
|
81,554
| 4.14677
| 1.20362
| 1.06669
| 1.979
| 75.25
| -0.2469
| 0.0676
| 0.3146
| 1,158.9504
| 0.159406
| -422.939502
| -422.931856
| -422.930912
| -422.971607
| 30.687
|
OC1C2OC1C21CCC1
|
OC1C2OC1C21CCC1
| true
|
CC1C2CC1C21CCC1
|
C1CC2(C1)C1CC2O1
| 126.155
| 30.9518
| 0.2986
| 2
| 1
|
42,689
| 2.99999
| 2.09703
| 1.82628
| 3.7163
| 67.05
| -0.24
| -0.0261
| 0.214
| 795.0737
| 0.11611
| -416.79365
| -416.787931
| -416.786987
| -416.82365
| 23.786
|
O=C1C2C3C4C(CN23)N14
|
O=C1C2C3C4C(CN23)N14
| true
|
CC1C2C3CC4C1C4C32
|
O=C1C2C3C4C(CN23)N14
| 122.127
| 28.704
| -1.3542
| 2
| 0
|
128,851
| 3.7248
| 0.96562
| 0.85129
| 2.507
| 78.51
| -0.2335
| 0.0289
| 0.2624
| 1,402.7813
| 0.160479
| -419.214999
| -419.206141
| -419.205197
| -419.250424
| 31.422
|
COCCN1C=CC=N1
|
COCCn1cccn1
| false
|
CCCCC1CCCC1
|
c1cn[nH]c1
| 126.159
| 34.103
| 0.5295
| 3
| 0
|
21,100
| 3.39562
| 2.05227
| 1.30393
| 4.1459
| 68.3
| -0.2055
| 0.0108
| 0.2163
| 920.4623
| 0.131342
| -376.109312
| -376.100991
| -376.100047
| -376.141937
| 29.382
|
CN1N=NC(N)=C1C
|
Cc1c(N)nnn1C
| false
|
CC1CCC(C)C1C
|
c1c[nH]nn1
| 112.136
| 30.1524
| -0.29428
| 4
| 1
|
93,863
| 2.00208
| 1.69666
| 1.40864
| 1.6365
| 78.3
| -0.2401
| 0.0713
| 0.3113
| 1,081.5217
| 0.182135
| -424.216266
| -424.207247
| -424.206302
| -424.249741
| 34.734
|
CC1OCC(O)C11CC1
|
CC1OCC(O)C12CC2
| false
|
CC1CCC(C)C12CC2
|
C1CC2(CC2)CO1
| 128.171
| 33.0878
| 0.5462
| 2
| 1
|
32,270
| 2.54534
| 1.47334
| 0.94564
| 2.6351
| 78.56
| -0.2161
| -0.014
| 0.2022
| 1,188.5554
| 0.138401
| -418.05834
| -418.050177
| -418.049233
| -418.091026
| 31.202
|
NC1=CN=CC=C1CO
|
Nc1cnccc1CO
| false
|
CCC1CCCCC1C
|
c1ccncc1
| 124.143
| 34.5722
| 0.1561
| 3
| 2
|
46,535
| 4.09093
| 1.17881
| 1.09016
| 4.3161
| 73.38
| -0.2508
| 0.055
| 0.3057
| 1,153.7146
| 0.149056
| -439.101222
| -439.093537
| -439.092593
| -439.13383
| 29.496
|
N=C1OCC2(CCC2)O1
|
N=C1OCC2(CCC2)O1
| true
|
CC1CCC2(CCC2)C1
|
N=C1OCC2(CCC2)O1
| 127.143
| 31.3457
| 0.89067
| 3
| 1
|
78,491
| 2.57878
| 1.50432
| 1.2879
| 1.0085
| 75.38
| -0.2366
| 0.0733
| 0.3099
| 1,066.6376
| 0.158214
| -422.971387
| -422.962812
| -422.961868
| -423.003909
| 33.665
|
CC12C3C(O)C1CC23O
|
CC12C3CC1(O)C2C3O
| false
|
CC1C2CC3(C)C1C23C
|
C1C2CC3C1C23
| 126.155
| 30.6606
| -0.252
| 2
| 2
|
77,133
| 2.71546
| 1.24318
| 0.93018
| 6.2049
| 70.29
| -0.2399
| 0.0088
| 0.2487
| 1,241.1759
| 0.135687
| -455.178765
| -455.169678
| -455.168734
| -455.213018
| 33.074
|
CC1C(NC1=[NH2+])C([O-])=O
|
CC1C(=[NH2+])NC1C(=O)[O-]
| false
|
CC(C)C1CC(C)C1C
|
[NH2+]=C1CCN1
| 128.131
| 28.0271
| -3.4982
| 2
| 2
|
60,159
| 3.43374
| 0.81142
| 0.73847
| 1.5725
| 90.13
| -0.241
| 0.0873
| 0.3284
| 1,700.3997
| 0.227241
| -389.494236
| -389.483598
| -389.482654
| -389.530649
| 39.451
|
CC(C)CC1CC(C)O1
|
CC(C)CC1CC(C)O1
| true
|
CC(C)CC1CC(C)C1
|
C1COC1
| 128.215
| 38.407
| 2.2099
| 1
| 0
|
32,581
| 3.07162
| 1.04945
| 0.84965
| 1.728
| 91.76
| -0.1919
| 0.0532
| 0.2451
| 1,471.6865
| 0.19345
| -367.265837
| -367.255582
| -367.254638
| -367.301522
| 37.153
|
CCN1C=C(C)C(C)=C1
|
CCn1cc(C)c(C)c1
| false
|
CCC1CC(C)C(C)C1
|
c1cc[nH]c1
| 123.199
| 39.58
| 2.12484
| 1
| 0
|
102,809
| 1.82643
| 1.22719
| 0.7814
| 4.0628
| 83.5
| -0.274
| 0.0115
| 0.2855
| 1,525.2297
| 0.202527
| -425.466474
| -425.455273
| -425.454329
| -425.503628
| 39.662
|
CCC(OC=O)C(C)C
|
CCC(OC=O)C(C)C
| true
|
CCCC(CC)C(C)C
| 130.187
| 36.066
| 1.594
| 2
| 0
|
|
77,310
| 2.58386
| 1.48743
| 1.12951
| 4.6613
| 74.08
| -0.2208
| 0.0155
| 0.2363
| 1,098.9549
| 0.137652
| -414.214054
| -414.205213
| -414.204269
| -414.247809
| 32.067
|
CN1C(CN=C1N)C#N
|
CN1C(N)=NCC1C#N
| false
|
CCC1CCC(C)C1C
|
C1=NCCN1
| 124.147
| 33.6534
| -0.86132
| 4
| 1
|
55,866
| 3.58518
| 0.8229
| 0.75635
| 4.4879
| 76.33
| -0.2354
| 0.0371
| 0.2725
| 1,536.7307
| 0.168338
| -440.307624
| -440.297192
| -440.296248
| -440.34384
| 38.071
|
CC1(O)CC1CC(N)=O
|
CC1(O)CC1CC(N)=O
| true
|
CC(C)CC1CC1(C)C
|
C1CC1
| 129.159
| 32.5422
| -0.3673
| 2
| 2
|
58,200
| 2.68007
| 1.00592
| 0.87622
| 5.5285
| 79.08
| -0.2564
| 0.0212
| 0.2776
| 1,416.9864
| 0.180489
| -420.412077
| -420.401038
| -420.400094
| -420.448322
| 39.801
|
CC(C)C(O)C(N)C#N
|
CC(C)C(O)C(N)C#N
| true
|
CCC(C)C(C)C(C)C
| 128.175
| 34.4332
| -0.14582
| 3
| 2
|
|
97,417
| 3.92061
| 0.85943
| 0.73376
| 2.1993
| 74.71
| -0.2539
| -0.0001
| 0.2538
| 1,525.7454
| 0.134493
| -455.125069
| -455.115898
| -455.114954
| -455.160552
| 31.658
|
CN=COC1COC1=N
|
CN=COC1COC1=N
| true
|
CCCCC1CCC1C
|
N=C1CCO1
| 128.131
| 32.9677
| 0.03717
| 4
| 1
|
108,631
| 2.13709
| 1.38856
| 0.87942
| 3.85
| 76.51
| -0.2095
| -0.0038
| 0.2057
| 1,298.7152
| 0.147047
| -439.136462
| -439.127264
| -439.12632
| -439.170585
| 33.758
|
CC1=C(CO)NC(=O)C1
|
CC1=C(CO)NC(=O)C1
| true
|
CCC1CC(C)CC1C
|
O=C1CC=CN1
| 127.143
| 32.5455
| -0.2274
| 2
| 2
|
111,088
| 3.90003
| 1.08588
| 1.07019
| 5.3561
| 68.14
| -0.2609
| 0.0139
| 0.2749
| 1,163.7375
| 0.137212
| -458.965695
| -458.958051
| -458.957107
| -458.99823
| 29.152
|
OCC1C2CC1C(=O)O2
|
O=C1OC2CC1C2CO
| false
|
CCC1C2CC(C)C1C2
|
O=C1OC2CC1C2
| 128.127
| 28.5628
| -0.4598
| 3
| 1
|
49,269
| 2.45685
| 1.69324
| 1.10015
| 3.5808
| 81.28
| -0.2308
| -0.0636
| 0.1672
| 1,099.7385
| 0.148716
| -401.953218
| -401.9452
| -401.944256
| -401.986035
| 30.388
|
O=CC1=CCCC11CN1
|
O=CC1=CCCC12CN2
| false
|
CCC1CCCC12CC2
|
C1=CC2(CC1)CN2
| 123.155
| 34.1147
| 0.2475
| 2
| 1
|
105,294
| 2.39427
| 1.14165
| 0.91675
| 3.0377
| 68.66
| -0.2766
| -0.0621
| 0.2145
| 1,259.0416
| 0.11092
| -453.923743
| -453.914643
| -453.913699
| -453.958477
| 31.682
|
OCC1(NC1C=O)C#N
|
N#CC1(CO)NC1C=O
| false
|
CCC1CC1(CC)CC
|
C1CN1
| 126.115
| 28.4175
| -1.58822
| 4
| 2
|
19,804
| 4.15786
| 2.01457
| 1.8093
| 1.2118
| 63.76
| -0.2339
| -0.0325
| 0.2014
| 758.0921
| 0.11939
| -362.600722
| -362.594552
| -362.593608
| -362.630918
| 24.586
|
O=C1CC2C1C1CN21
|
O=C1CC2C1C1CN21
| true
|
CC1CC2C3CC3C12
|
O=C1CC2C1C1CN21
| 109.128
| 27.396
| -0.3582
| 2
| 0
|
37,002
| 3.3796
| 2.495
| 2.22594
| 3.827
| 70.69
| -0.211
| -0.0464
| 0.1646
| 699.0885
| 0.1149
| -379.558782
| -379.553435
| -379.552491
| -379.587973
| 23.605
|
N1=C2C3C4C1C4C1C3N21
|
N1=C2C3C4C1C4C1C3N21
| true
|
C1C2C3C2C2C4C1C3C42
|
N1=C2C3C4C1C4C1C3N21
| 118.139
| 31.108
| -0.2907
| 2
| 0
|
63,341
| 2.5298
| 1.56734
| 1.22607
| 3.0491
| 66.34
| -0.2935
| -0.0121
| 0.2813
| 1,048.1082
| 0.123208
| -475.099749
| -475.091344
| -475.0904
| -475.132812
| 31.04
|
CC1(C)OC(=O)OC1=N
|
CC1(C)OC(=O)OC1=N
| true
|
CC1CC(C)C(C)(C)C1
|
N=C1COC(=O)O1
| 129.115
| 29.3717
| 0.90907
| 4
| 1
|
14,481
| 3.78941
| 2.13472
| 2.13064
| 1.3604
| 69.18
| -0.2538
| 0.0723
| 0.3261
| 750.0304
| 0.156842
| -347.815897
| -347.809739
| -347.808794
| -347.845547
| 26.504
|
OC12CC3C(C1)C3C2
|
OC12CC3C(C1)C3C2
| true
|
CC12CC3C(C1)C3C2
|
C1C2CC3C1C3C2
| 110.156
| 29.2708
| 0.7772
| 1
| 1
|
62,671
| 3.07462
| 1.39966
| 1.20338
| 0.7364
| 75.57
| -0.2368
| 0.0742
| 0.311
| 1,087.2203
| 0.157488
| -422.971991
| -422.963323
| -422.962379
| -423.00447
| 34.435
|
CC1(O)C2C3CC3(O)C12
|
CC1(O)C2C3CC3(O)C21
| false
|
CC1(C)C2C3CC3(C)C21
|
C1C2C1C1CC21
| 126.155
| 30.6606
| -0.252
| 2
| 2
|
90,560
| 2.78889
| 1.18802
| 1.03409
| 4.0383
| 76.22
| -0.2668
| 0.0027
| 0.2694
| 1,227.9802
| 0.158504
| -423.017313
| -423.008563
| -423.007619
| -423.051561
| 32.115
|
CC1CC2C(OC=O)C12
|
CC1CC2C(OC=O)C12
| true
|
CCCC1C2CC(C)C12
|
C1CC2CC12
| 126.155
| 31.698
| 0.8138
| 2
| 0
|
47,256
| 2.29888
| 1.76121
| 1.28416
| 4.8214
| 66.83
| -0.2512
| -0.0497
| 0.2015
| 996.732
| 0.112526
| -457.798417
| -457.79058
| -457.789635
| -457.831288
| 28.551
|
O=C1CC=CCOC1=O
|
O=C1CC=CCOC1=O
| true
|
CC1CCCCCC1C
|
O=C1CC=CCOC1=O
| 126.111
| 29.723
| 0.0586
| 3
| 0
|
73,446
| 2.257
| 1.88491
| 1.53939
| 0.7923
| 74.01
| -0.2147
| 0.0689
| 0.2836
| 975.8805
| 0.159363
| -422.993979
| -422.985963
| -422.985019
| -423.025907
| 31.875
|
CC12C3OC1CCC23O
|
CC12C3CCC1(O)C2O3
| false
|
CC12CCC3CC1C32C
|
C1CC2C3OC1C23
| 126.155
| 30.9518
| 0.2986
| 2
| 1
|
111,669
| 2.22584
| 1.67861
| 1.25635
| 4.3547
| 71.1
| -0.2463
| 0.0215
| 0.2677
| 1,050.7781
| 0.149898
| -439.109732
| -439.101617
| -439.100673
| -439.142878
| 30.805
|
OCC1C2CNC(=O)C12
|
O=C1NCC2C(CO)C12
| false
|
CCC1C2CCC(C)C12
|
O=C1NCC2CC12
| 127.143
| 30.5655
| -1.0293
| 2
| 2
|
34,338
| 3.04259
| 1.61674
| 1.32263
| 3.0632
| 74.96
| -0.2382
| 0.0121
| 0.2503
| 978.5362
| 0.123984
| -400.625569
| -400.618316
| -400.617371
| -400.657016
| 29.121
|
C#CC12OCC1C1NC21
|
C#CC12OCC1C1NC12
| false
|
CCC12CCC1C1CC12
|
C1OC2C1C1NC12
| 121.139
| 31.7177
| -0.6412
| 2
| 1
|
92,033
| 2.84446
| 1.60003
| 1.21189
| 2.4242
| 73.94
| -0.2327
| 0.0614
| 0.2941
| 1,045.4296
| 0.162693
| -419.157864
| -419.150456
| -419.149511
| -419.189452
| 30.351
|
OC1CC2NC2C2NC12
|
OC1CC2NC2C2NC12
| true
|
CC1CC2CC2C2CC12
|
C1CC2NC2C2NC12
| 126.159
| 32.0472
| -1.5682
| 3
| 3
|
107,906
| 3.62856
| 1.21486
| 1.14117
| 3.6158
| 68.46
| -0.2476
| -0.0051
| 0.2425
| 1,090.6706
| 0.124255
| -437.823974
| -437.816337
| -437.815393
| -437.856416
| 28.96
|
OCC12CN3C1C2C3=O
|
O=C1C2C3N1CC23CO
| false
|
CCC12CC3C(C)C1C32
|
O=C1C2C3CN1C32
| 125.127
| 28.5098
| -1.1807
| 2
| 1
|
107,718
| 4.03353
| 1.12383
| 1.06996
| 2.3598
| 75.13
| -0.2276
| 0.0638
| 0.2913
| 1,196.2152
| 0.157799
| -422.958497
| -422.949938
| -422.948994
| -422.99164
| 32.859
|
CC12CC3(CO)C(O1)C23
|
CC12CC3(CO)C(O1)C23
| true
|
CCC12CC3(C)CC1C32
|
C1C2OC3C1C23
| 126.155
| 30.9038
| 0.1561
| 2
| 1
|
55,298
| 2.48552
| 1.49593
| 1.09699
| 1.199
| 72.2
| -0.2386
| -0.0238
| 0.2148
| 1,132.7489
| 0.145848
| -439.051193
| -439.042218
| -439.041274
| -439.085872
| 32.262
|
CC(=O)C1OCC11CN1
|
CC(=O)C1OCC12CN2
| false
|
CC(C)C1CCC12CC2
|
C1NC12COC2
| 127.143
| 31.1547
| -0.6838
| 3
| 1
|
39,404
| 2.43734
| 2.16179
| 1.74059
| 1.377
| 73.32
| -0.2423
| 0.0756
| 0.3179
| 882.9395
| 0.162813
| -422.987858
| -422.981397
| -422.980452
| -423.018287
| 27.407
|
C1C2COCC3OC2C13
|
C1OCC2OC3C1CC23
| false
|
C1CC2CC3C(C1)CC23
|
C1OCC2OC3C1CC23
| 126.155
| 31.077
| 0.4201
| 2
| 0
|
15,704
| 3.1328
| 1.79691
| 1.25803
| 3.0457
| 60.6
| -0.2482
| -0.0333
| 0.215
| 946.4297
| 0.130431
| -420.891389
| -420.883701
| -420.882757
| -420.923913
| 27.903
|
OCC1OCCC1=O
|
O=C1CCOC1CO
| false
|
CCC1CCCC1C
|
O=C1CCOC1
| 116.116
| 26.4498
| -0.6633
| 3
| 1
|
52,109
| 4.99427
| 0.72497
| 0.68671
| 3.0559
| 80.98
| -0.2453
| -0.0188
| 0.2265
| 1,645.0297
| 0.17044
| -403.11928
| -403.110277
| -403.109332
| -403.154349
| 32.74
|
O=CCCC12CCC1N2
|
O=CCCC12CCC1N2
| true
|
CCCCC12CCC1C2
|
C1CC2NC12
| 125.171
| 34.1867
| 0.4699
| 2
| 1
|
107,967
| 2.66065
| 1.36417
| 1.2934
| 1.7371
| 82.55
| -0.2246
| 0.0847
| 0.3092
| 1,145.9464
| 0.180913
| -387.016038
| -387.007208
| -387.006264
| -387.049325
| 34.11
|
CCC12CC3C1OC23C
|
CCC12CC3C1OC32C
| false
|
CCC12CC3C1CC32C
|
C1C2C3OC2C13
| 124.183
| 34.109
| 1.5738
| 1
| 0
|
34,434
| 2.97784
| 1.72282
| 1.27088
| 4.3009
| 80.13
| -0.2945
| 0.0273
| 0.3218
| 998.8054
| 0.15071
| -364.799288
| -364.792386
| -364.791442
| -364.830438
| 28.045
|
N#CC12CCC3C1CC23
|
N#CC12CCC3C1CC32
| false
|
CCC12CCC3C1CC32
|
C1CC2C3CC2C13
| 119.167
| 32.367
| 1.55608
| 1
| 0
|
22,204
| 1.69634
| 1.18694
| 0.83373
| 2.152
| 74.79
| -0.2508
| -0.0039
| 0.2469
| 1,453.1257
| 0.168253
| -477.358663
| -477.347827
| -477.346883
| -477.395717
| 37.63
|
COCC(CCO)=NO
|
COCC(CCO)=NO
| true
|
CCCC(CC)CCC
| 133.147
| 32.8003
| -0.1546
| 4
| 2
|
|
57,198
| 2.38253
| 1.29789
| 1.09555
| 2.8099
| 78.53
| -0.2575
| -0.0265
| 0.2309
| 1,224.8864
| 0.179537
| -424.239522
| -424.229381
| -424.228436
| -424.274535
| 37.607
|
CC(=O)C(O)C1(C)CC1
|
CC(=O)C(O)C1(C)CC1
| true
|
CC(C)C(C)C1(C)CC1
|
C1CC1
| 128.171
| 34.0288
| 0.7364
| 2
| 1
|
127,954
| 4.05577
| 1.15302
| 0.90335
| 1.4429
| 81.55
| -0.2048
| -0.0564
| 0.1484
| 1,247.272
| 0.125372
| -430.229433
| -430.2211
| -430.220156
| -430.26217
| 31.349
|
CN=C1NN=NC(N)=C1
|
CN=c1cc(N)nn[nH]1
| false
|
CCC1CCCC(C)C1
|
N=c1ccnn[nH]1
| 125.135
| 32.2821
| -1.0826
| 4
| 2
|
56,181
| 3.7193
| 0.77144
| 0.69872
| 3.0989
| 75.94
| -0.2383
| 0.0377
| 0.2761
| 1,633.6905
| 0.168312
| -440.305022
| -440.294381
| -440.293437
| -440.342191
| 37.728
|
NC(=O)CCC1(O)CC1
|
NC(=O)CCC1(O)CC1
| true
|
CC(C)CCC1(C)CC1
|
C1CC1
| 129.159
| 32.6122
| -0.2232
| 2
| 2
|
107,495
| 2.14053
| 1.74067
| 1.26393
| 1.6798
| 78.6
| -0.2302
| 0.0766
| 0.3067
| 1,085.6965
| 0.171063
| -403.080984
| -403.072486
| -403.071542
| -403.114094
| 33.094
|
OCC12CN1CC21CC1
|
OCC12CN1CC21CC1
| true
|
CCC12CC1CC21CC1
|
C1C2N1CC21CC1
| 125.171
| 33.0568
| -0.1731
| 2
| 1
|
54,389
| 2.60971
| 1.40223
| 1.25857
| 2.8203
| 71
| -0.2499
| -0.0368
| 0.2131
| 1,063.846
| 0.12239
| -437.841485
| -437.833037
| -437.832093
| -437.875511
| 30.423
|
CC(=O)C12CC(N1)C2=O
|
CC(=O)C12CC(N1)C2=O
| true
|
CC(C)C12CC(C1)C2C
|
O=C1C2CC1N2
| 125.127
| 29.9597
| -0.7412
| 3
| 1
|
125,980
| 3.7934
| 1.2543
| 1.09205
| 3.9386
| 67.85
| -0.2574
| -0.0624
| 0.195
| 1,095.7347
| 0.112187
| -450.042833
| -450.035199
| -450.034255
| -450.075598
| 27.777
|
CC1CN1C1=NON=N1
|
CC1CN1c1nnon1
| false
|
CC1CC1C1CCCC1
|
C1CN1c1nnon1
| 126.119
| 28.901
| -0.3269
| 5
| 0
|
23,819
| 3.29605
| 1.01643
| 0.7895
| 1.9393
| 47.97
| -0.2605
| -0.095
| 0.1655
| 1,245.8379
| 0.041167
| -474.648119
| -474.63824
| -474.637296
| -474.688973
| 27.652
|
FC1=CON=NC1=O
|
O=c1nnocc1F
| false
|
CC1CCCCC1C
|
O=c1cconn1
| 116.051
| 20.526
| -0.4311
| 4
| 0
|
26,894
| 3.00319
| 1.22603
| 0.87852
| 5.4853
| 72.19
| -0.2166
| -0.0401
| 0.1765
| 1,219.5022
| 0.101318
| -470.071282
| -470.062458
| -470.061514
| -470.105202
| 31.817
|
NC1=C(N)C=NC(=O)O1
|
Nc1cnc(=O)oc1N
| false
|
CC1CCC(C)C(C)C1
|
O=c1nccco1
| 127.103
| 31.5978
| -0.8008
| 5
| 2
|
8,076
| 3.54361
| 2.21767
| 1.74986
| 1.2584
| 71.67
| -0.235
| 0.0197
| 0.2548
| 801.6191
| 0.155735
| -347.803636
| -347.797014
| -347.79607
| -347.833719
| 27.85
|
OC12CC(C1)C=CC2
|
OC12CC=CC(C1)C2
| false
|
CC12CCCC(C1)C2
|
C1=CC2CC(C1)C2
| 110.156
| 31.4308
| 1.0874
| 1
| 1
|
115,714
| 2.48927
| 1.06122
| 0.82907
| 1.7701
| 88.94
| -0.2394
| 0.0743
| 0.3137
| 1,527.5132
| 0.227592
| -389.486188
| -389.475495
| -389.474551
| -389.521981
| 39.424
|
CCC1OCC1C(C)C
|
CCC1OCC1C(C)C
| true
|
CCC1CCC1C(C)C
|
C1COC1
| 128.215
| 38.359
| 2.0674
| 1
| 0
|
43,153
| 2.69416
| 1.69458
| 1.36886
| 1.2711
| 71.78
| -0.2364
| -0.0184
| 0.218
| 975.803
| 0.13704
| -421.800959
| -421.793788
| -421.792844
| -421.832481
| 28.349
|
O=C1C2CCC1C21CO1
|
O=C1C2CCC1C21CO1
| true
|
CC1C2CCC1C21CC1
|
O=C1C2CCC1C21CO1
| 124.139
| 29.904
| 0.3643
| 2
| 0
|
64,325
| 2.33098
| 1.48642
| 1.16687
| 3.308
| 83.52
| -0.2498
| 0.0271
| 0.2769
| 1,180.9414
| 0.194512
| -404.388305
| -404.379132
| -404.378187
| -404.421846
| 35.843
|
CC1(C)CCCC(=N)O1
|
CC1(C)CCCC(=N)O1
| true
|
CC1CCCC(C)(C)C1
|
N=C1CCCCO1
| 127.187
| 36.7417
| 1.94277
| 2
| 1
|
86,322
| 1.91955
| 1.71843
| 1.1357
| 4.302
| 75.14
| -0.2455
| 0.0151
| 0.2606
| 1,152.2153
| 0.170827
| -440.317423
| -440.307944
| -440.306999
| -440.351754
| 35.675
|
CC1CC(O)C1C(N)=O
|
CC1CC(O)C1C(N)=O
| true
|
CC(C)C1C(C)CC1C
|
C1CCC1
| 129.159
| 32.4722
| -0.5114
| 2
| 2
|
66,563
| 2.3843
| 2.21915
| 1.60514
| 0.9557
| 74.14
| -0.2119
| 0.0656
| 0.2776
| 904.0312
| 0.147849
| -401.853818
| -401.846481
| -401.845536
| -401.885008
| 29.997
|
CC12C3C1N1CC2(O)C31
|
CC12C3C4N(CC41O)C32
| false
|
CC12CC3C1C1C3C12C
|
C1C2C3C4C2N1C34
| 123.155
| 30.8288
| -0.5664
| 2
| 1
|
72,036
| 2.38206
| 2.01652
| 1.51435
| 1.9351
| 73.41
| -0.2308
| 0.0853
| 0.3161
| 962.5224
| 0.159985
| -423.0286
| -423.020939
| -423.019995
| -423.060217
| 30.738
|
CC12CC3OC1C2(C)O3
|
CC12CC3OC1C2(C)O3
| true
|
CC12CC3CC1C2(C)C3
|
C1C2OC3C1C3O2
| 126.155
| 30.875
| 0.9102
| 2
| 0
|
81,939
| 2.05309
| 1.77712
| 1.077
| 0.1638
| 92.55
| -0.2079
| 0.0333
| 0.2413
| 1,223.6515
| 0.205354
| -351.173232
| -351.163731
| -351.162787
| -351.206844
| 36.807
|
CC1C2CC2C(C)=C1C
|
CC1=C(C)C2CC2C1C
| false
|
CC1C(C)C2CC2C1C
|
C1=CC2CC2C1
| 122.211
| 39.135
| 2.6086
| 0
| 0
|
131,222
| 5.46785
| 1.2835
| 1.03949
| 5.1926
| 67
| -0.1985
| 0.0041
| 0.2026
| 1,033.9292
| 0.092218
| -448.9281
| -448.921188
| -448.920243
| -448.959122
| 26.717
|
OC1=CC2=C(N1)N=NN2
|
Oc1cc2[nH]nnc2[nH]1
| false
|
CC1CC2CCCC2C1
|
c1cc2[nH]nnc2[nH]1
| 124.103
| 29.9042
| -0.0084
| 3
| 3
|
42,672
| 2.6329
| 1.71039
| 1.20158
| 4.9075
| 71.34
| -0.265
| -0.0185
| 0.2465
| 988.0974
| 0.101642
| -399.502714
| -399.495896
| -399.494952
| -399.534169
| 26.239
|
O=C1C2C3CC2(C#N)C13
|
N#CC12CC3C1C(=O)C32
| false
|
CCC12CC3C1C(C)C32
|
O=C1C2C3CC2C13
| 119.123
| 28.14
| 0.34498
| 2
| 0
|
108,305
| 3.07718
| 1.20693
| 1.02625
| 2.4887
| 78.46
| -0.239
| 0.06
| 0.299
| 1,243.8033
| 0.181878
| -424.188601
| -424.179389
| -424.178445
| -424.222801
| 34.417
|
CC1CC2(CO)COC12
|
CC1CC2(CO)COC12
| true
|
CCC12CCC1C(C)C2
|
C1CC2OCC12
| 128.171
| 33.0398
| 0.4037
| 2
| 1
|
56,874
| 3.74703
| 0.9392
| 0.85296
| 3.1868
| 74.77
| -0.2418
| -0.0183
| 0.2235
| 1,342.4004
| 0.132646
| -421.791946
| -421.782642
| -421.781698
| -421.826544
| 34.024
|
OC(C#C)C1CC(=O)C1
|
C#CC(O)C1CC(=O)C1
| false
|
CCC(C)C1CC(C)C1
|
O=C1CCC1
| 124.139
| 32.5708
| -0.0404
| 2
| 1
|
117,446
| 5.70402
| 0.60068
| 0.54898
| 3.7124
| 67.5
| -0.2801
| -0.0094
| 0.2707
| 1,885.8579
| 0.121644
| -475.054552
| -475.044496
| -475.043552
| -475.09215
| 33.109
|
OCCC(=O)OCC#N
|
N#CCOC(=O)CCO
| false
|
CCCCC(C)CCC
| 129.115
| 28.2748
| -0.56442
| 4
| 1
|
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