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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
41,699
| 3.21284
| 1.72787
| 1.7244
| 0.2337
| 84.46
| -0.227
| 0.0238
| 0.2507
| 925.9189
| 0.188315
| -349.97776
| -349.971529
| -349.970585
| -350.007803
| 28.019
|
C1CC2C3CC1C2C=C3
|
C1=CC2C3CCC2C1C3
| false
|
C1CC2C3CCC2C1C3
|
C1=CC2C3CCC2C1C3
| 120.195
| 36.951
| 2.2185
| 0
| 0
|
52,974
| 4.75986
| 0.89979
| 0.84295
| 1.8475
| 88.07
| -0.1987
| 0.0333
| 0.232
| 1,431.156
| 0.146793
| -364.70371
| -364.695146
| -364.694201
| -364.738667
| 32.051
|
CC#CC12NC1C1CC21
|
CC#CC12NC1C1CC12
| false
|
CCCC12CC1C1CC12
|
C1C2C1C1NC21
| 119.167
| 34.7017
| 0.37
| 1
| 1
|
94,720
| 3.3838
| 1.30487
| 1.11735
| 1.4883
| 71.6
| -0.2449
| 0.0697
| 0.3146
| 1,137.6259
| 0.158522
| -460.147536
| -460.139098
| -460.138153
| -460.180115
| 33.029
|
CC1OCC2(O)CC2O1
|
CC1OCC2(O)CC2O1
| true
|
CC1CCC2(C)CC2C1
|
C1OCC2CC2O1
| 130.143
| 29.8538
| -0.1174
| 3
| 1
|
18,054
| 3.30383
| 2.07308
| 1.52606
| 1.6752
| 73.76
| -0.2393
| 0.0826
| 0.3219
| 896.2383
| 0.180584
| -349.006566
| -348.999643
| -348.998699
| -349.037636
| 27.58
|
C1OC2CCCCC12
|
C1CCC2OCC2C1
| false
|
C1CCC2CCC2C1
|
C1CCC2OCC2C1
| 112.172
| 31.698
| 1.5754
| 1
| 0
|
91,094
| 2.68428
| 1.65096
| 1.53219
| 2.6592
| 77.23
| -0.2336
| 0.0668
| 0.3004
| 990.2578
| 0.173457
| -403.11742
| -403.110015
| -403.109071
| -403.148957
| 30.206
|
CC1OC2C3NC3CC12
|
CC1OC2C1CC1NC12
| false
|
CC1CC2C1CC1CC12
|
C1OC2C1CC1NC12
| 125.171
| 33.1537
| 0.134
| 2
| 1
|
133,011
| 2.75648
| 1.47582
| 0.96698
| 3.0452
| 71.7
| -0.233
| -0.062
| 0.1711
| 1,128.4063
| 0.099569
| -477.99273
| -477.984791
| -477.983847
| -478.026064
| 28.313
|
CN=C1OC(F)=CC=N1
|
CN=c1nccc(F)o1
| false
|
CCC1CCCC(C)C1
|
N=c1nccco1
| 128.106
| 27.948
| 0.3442
| 3
| 0
|
125,076
| 3.12053
| 1.38297
| 0.98133
| 2.3734
| 67.11
| -0.2463
| -0.0425
| 0.2039
| 1,114.9467
| 0.10057
| -470.01306
| -470.004972
| -470.004028
| -470.046888
| 28.394
|
CC1=C(NC=O)N=NO1
|
Cc1onnc1NC=O
| false
|
CCCC1CCCC1C
|
c1conn1
| 127.103
| 28.7217
| -0.05368
| 4
| 1
|
50,773
| 12.82142
| 0.41476
| 0.40462
| 4.0763
| 99
| -0.2704
| -0.0857
| 0.1847
| 2,426.5299
| 0.075297
| -398.32244
| -398.313423
| -398.312479
| -398.357941
| 29.761
|
O=CCC#CC#CC#N
|
N#CC#CC#CCC=O
| false
|
CCCCCCCCC
| 117.107
| 31.846
| 0.10578
| 2
| 0
|
|
39,513
| 2.29914
| 1.70906
| 1.17987
| 1.243
| 77.75
| -0.2511
| 0.0778
| 0.3289
| 1,105.9459
| 0.184777
| -424.206892
| -424.198869
| -424.197924
| -424.239365
| 31.72
|
C1COCCC2OC2C1
|
C1COCCC2OC2C1
| true
|
C1CCCC2CC2CC1
|
C1COCCC2OC2C1
| 128.171
| 33.331
| 0.9543
| 2
| 0
|
14,535
| 4.32767
| 1.57301
| 1.41659
| 4.3722
| 72.94
| -0.2774
| 0.0353
| 0.3128
| 924.4514
| 0.14296
| -326.715781
| -326.708324
| -326.707379
| -326.747164
| 28.521
|
CC1(C#N)C2CCC12
|
CC1(C#N)C2CCC21
| false
|
CCC1(C)C2CCC21
|
C1CC2CC12
| 107.156
| 29.934
| 1.55608
| 1
| 0
|
52,297
| 3.40458
| 1.03945
| 0.83509
| 7.0092
| 66.93
| -0.2641
| 0.0121
| 0.2762
| 1,310.9039
| 0.123618
| -475.057939
| -475.049121
| -475.048177
| -475.092815
| 30.369
|
O=COCC1CNC1=O
|
O=COCC1CNC1=O
| true
|
CCCCC1CCC1C
|
O=C1CCN1
| 129.115
| 28.5157
| -1.0946
| 3
| 1
|
92,983
| 3.1716
| 1.29034
| 1.03629
| 2.7267
| 81.33
| -0.2405
| 0.0196
| 0.2601
| 1,198.0842
| 0.171821
| -403.1213
| -403.113056
| -403.112111
| -403.154358
| 32.088
|
OC1CC=CC1N1CC1
|
OC1CC=CC1N1CC1
| true
|
CC1CCCC1C1CC1
|
C1=CC(N2CC2)CC1
| 125.171
| 35.1248
| -0.0086
| 2
| 1
|
84,295
| 2.22746
| 1.88976
| 1.17873
| 4.8561
| 78.74
| -0.2318
| -0.0488
| 0.183
| 1,064.3102
| 0.148457
| -401.956233
| -401.948162
| -401.947218
| -401.988951
| 31.015
|
CC1C=CC(=O)C11CN1
|
CC1C=CC(=O)C12CN2
| false
|
CC1CCC(C)C12CC2
|
O=C1C=CCC12CN2
| 123.155
| 34.0447
| 0.1034
| 2
| 1
|
84,410
| 3.18751
| 1.31565
| 0.99162
| 2.3072
| 79.51
| -0.2423
| -0.0286
| 0.2136
| 1,184.7005
| 0.137392
| -414.217941
| -414.209559
| -414.208615
| -414.251217
| 30.776
|
CC1N=CN(C=N)C1=N
|
CC1N=CN(C=N)C1=N
| true
|
CCC1CCC(C)C1C
|
N=C1CN=CN1
| 124.147
| 36.3034
| 0.30314
| 3
| 2
|
72,034
| 2.40274
| 1.88281
| 1.48958
| 1.2759
| 81.09
| -0.2348
| 0.0792
| 0.314
| 999.6577
| 0.184543
| -387.108113
| -387.100316
| -387.099372
| -387.139607
| 32.495
|
CC12CC3CC1C2(O)C3
|
CC12CC3CC1C2(O)C3
| true
|
CC12CC3CC1C2(C)C3
|
C1C2CC3C1C3C2
| 124.183
| 33.8878
| 1.1673
| 1
| 1
|
37,556
| 4.1419
| 1.5564
| 1.30624
| 1.4541
| 78.43
| -0.2263
| 0.0348
| 0.2611
| 970.1644
| 0.136934
| -384.572929
| -384.566393
| -384.565449
| -384.603842
| 26.873
|
C1CC23C4OC2C4C3=C1
|
C1=C2C3C4OC3C24CC1
| false
|
C1CC2C3C4CC3C24C1
|
C1=C2C3C4OC3C24CC1
| 120.151
| 31.901
| 1.1038
| 1
| 0
|
125,178
| 3.25632
| 1.52538
| 1.06134
| 3.8632
| 75.05
| -0.2058
| 0.0259
| 0.2317
| 1,105.204
| 0.138406
| -418.029753
| -418.021715
| -418.020771
| -418.063106
| 29.283
|
CC1=C2CCOC2=NN1
|
Cc1[nH]nc2c1CCO2
| false
|
CC1CCC2CCCC12
|
c1[nH]nc2c1CCO2
| 124.143
| 32.5237
| 0.65302
| 2
| 1
|
54,360
| 2.10685
| 1.73761
| 1.19665
| 1.5409
| 69.3
| -0.2413
| -0.046
| 0.1952
| 1,064.1699
| 0.136019
| -455.165913
| -455.157157
| -455.156213
| -455.199624
| 32.104
|
NC(=O)C1(CCN1)C=O
|
NC(=O)C1(C=O)CCN1
| false
|
CCC1(C(C)C)CCC1
|
C1CNC1
| 128.131
| 30.6091
| -1.5973
| 3
| 2
|
66,148
| 4.06538
| 0.70975
| 0.68413
| 1.6466
| 86.5
| -0.2616
| 0.086
| 0.3476
| 1,750.6024
| 0.204358
| -388.261001
| -388.251083
| -388.250138
| -388.296756
| 36.829
|
CC1(CCC2OC2)CC1
|
CC1(CCC2CO2)CC1
| false
|
CC1(CCC2CC2)CC1
|
C1CC1CCC1CO1
| 126.199
| 36.315
| 1.9655
| 1
| 0
|
21,779
| 7.30493
| 1.43969
| 1.20267
| 0.1523
| 48.71
| -0.3214
| -0.1061
| 0.2152
| 855.5134
| 0.036958
| -449.40235
| -449.396469
| -449.395525
| -449.432743
| 20.279
|
O=C1ON=C(O1)C#N
|
N#Cc1noc(=O)o1
| false
|
CCC1CCC(C)C1
|
O=c1ocno1
| 112.044
| 19.754
| -0.50052
| 5
| 0
|
9,391
| 5.08028
| 0.81605
| 0.73006
| 1.4799
| 78.58
| -0.2545
| 0.0557
| 0.3102
| 1,563.6496
| 0.173895
| -348.962994
| -348.952857
| -348.951913
| -348.99854
| 35.449
|
COCCC(C)C#C
|
C#CC(C)CCOC
| false
|
CCCCC(C)CC
| 112.172
| 34.49
| 1.2922
| 1
| 0
|
|
72,625
| 2.52303
| 1.43611
| 1.21948
| 4.5083
| 78.59
| -0.2277
| 0.0309
| 0.2586
| 1,095.3831
| 0.147814
| -398.099952
| -398.091011
| -398.090067
| -398.133129
| 33.755
|
CC12NCC1(N)C2C#N
|
CC12NCC1(N)C2C#N
| true
|
CCC1C2(C)CCC12C
|
C1NC2CC12
| 123.159
| 32.4291
| -0.80082
| 3
| 2
|
48,447
| 2.65197
| 1.41779
| 1.16236
| 0.5716
| 72.6
| -0.2285
| -0.0367
| 0.1918
| 1,105.8183
| 0.146443
| -439.024094
| -439.015586
| -439.014642
| -439.057693
| 31.125
|
O=CC1(COC1)N1CC1
|
O=CC1(N2CC2)COC1
| false
|
CCC1(C2CC2)CCC1
|
C1OCC1N1CC1
| 127.143
| 31.187
| -0.7301
| 3
| 0
|
83,891
| 2.32526
| 1.54025
| 1.19918
| 3.8859
| 81.01
| -0.2299
| 0.0243
| 0.2542
| 1,113.9017
| 0.161117
| -382.075282
| -382.06689
| -382.065945
| -382.108093
| 32.139
|
CC1C2CCNC12C#N
|
CC1C2CCNC12C#N
| true
|
CCC12CCCC1C2C
|
C1CC2CC2N1
| 122.171
| 33.6177
| 0.50798
| 2
| 1
|
101,599
| 4.52116
| 0.67362
| 0.64508
| 2.7216
| 76.2
| -0.2664
| 0.017
| 0.2834
| 1,790.7352
| 0.17944
| -461.39681
| -461.38566
| -461.384716
| -461.434491
| 38.278
|
COC(=O)CC(C)CO
|
COC(=O)CC(C)CO
| true
|
CCC(C)CC(C)CC
| 132.159
| 32.8828
| 0.1779
| 3
| 1
|
|
3,383
| 6.34439
| 1.92592
| 1.85795
| 3.413
| 54.62
| -0.238
| -0.0235
| 0.2145
| 695.9656
| 0.101444
| -344.408452
| -344.402404
| -344.40146
| -344.43855
| 21.94
|
O=CC1C2COC12
|
O=CC1C2COC12
| true
|
CCC1C2CCC12
|
C1OC2CC12
| 98.101
| 22.784
| -0.1699
| 2
| 0
|
37,380
| 2.80864
| 2.03836
| 1.8264
| 1.9293
| 75.79
| -0.2542
| 0.0831
| 0.3373
| 858.7379
| 0.164062
| -385.886952
| -385.880969
| -385.880025
| -385.91682
| 26.566
|
C1C2C3CC1C1OC1C23
|
C1C2CC3C1C3C1OC21
| false
|
C1C2C3CC4C(C3)C4C12
|
C1C2CC3C1C3C1OC21
| 122.167
| 31.855
| 1.0396
| 1
| 0
|
77,247
| 2.69346
| 0.95261
| 0.87754
| 2.6874
| 87.27
| -0.2416
| -0.0171
| 0.2245
| 1,472.7822
| 0.202257
| -388.297959
| -388.28696
| -388.286016
| -388.334805
| 39.483
|
CC1C(CC=O)C1(C)C
|
CC1C(CC=O)C1(C)C
| true
|
CCCC1C(C)C1(C)C
|
C1CC1
| 126.199
| 37.116
| 1.8675
| 1
| 0
|
21,154
| 3.27056
| 1.82454
| 1.19089
| 2.7555
| 71.86
| -0.1847
| 0.0316
| 0.2163
| 1,004.3044
| 0.143767
| -360.057403
| -360.0491
| -360.048155
| -360.09049
| 29.762
|
CNC1=C(C)NN=C1
|
CNc1cn[nH]c1C
| false
|
CCC1CCCC1C
|
c1cn[nH]c1
| 111.148
| 32.8714
| 0.75982
| 2
| 2
|
95,637
| 2.25696
| 1.51991
| 1.14292
| 1.4308
| 75.31
| -0.2114
| -0.023
| 0.1883
| 1,148.1792
| 0.171825
| -440.301116
| -440.292055
| -440.291111
| -440.334727
| 34.33
|
CC1CNCC(=O)C1O
|
CC1CNCC(=O)C1O
| true
|
CC1CCCC(C)C1C
|
O=C1CCCNC1
| 129.159
| 33.0475
| -0.8443
| 3
| 2
|
15,153
| 9.1221
| 0.6596
| 0.64721
| 1.7941
| 77.58
| -0.2428
| 0.0623
| 0.3051
| 1,738.8758
| 0.151689
| -347.761059
| -347.751637
| -347.750693
| -347.797319
| 31.762
|
CC#CCCC1CO1
|
CC#CCCC1CO1
| true
|
CCCCCC1CC1
|
C1CO1
| 110.156
| 32.424
| 1.1887
| 1
| 0
|
100,269
| 1.84958
| 1.38266
| 1.22022
| 2.5949
| 81.7
| -0.239
| -0.0105
| 0.2285
| 1,254.5252
| 0.201017
| -425.445893
| -425.434344
| -425.4334
| -425.482701
| 41.306
|
CCC(C)(OC)C(C)=O
|
CCC(C)(OC)C(C)=O
| true
|
CCC(C)(CC)C(C)C
| 130.187
| 36.386
| 1.3905
| 2
| 0
|
|
85,167
| 2.35417
| 1.50977
| 1.11087
| 3.0178
| 78.51
| -0.2418
| -0.028
| 0.2138
| 1,162.0475
| 0.170503
| -403.129469
| -403.120509
| -403.119565
| -403.163657
| 33.431
|
CC1CC(=O)C1C1CN1
|
CC1CC(=O)C1C1CN1
| true
|
CC1CC(C)C1C1CC1
|
O=C1CCC1C1CN1
| 125.171
| 34.0687
| 0.1833
| 2
| 1
|
130,587
| 3.58032
| 1.6516
| 1.13023
| 2.2291
| 67.51
| -0.2511
| -0.109
| 0.1421
| 955.9628
| 0.079464
| -435.484636
| -435.47848
| -435.477536
| -435.515289
| 23.624
|
O=C1C=CC2=C1C=NO2
|
O=C1C=Cc2oncc21
| false
|
CC1CCC2CCCC12
|
O=C1C=Cc2oncc21
| 121.095
| 29.8675
| 0.8841
| 3
| 0
|
88,608
| 3.45453
| 1.12549
| 1.02066
| 0.208
| 89.82
| -0.2605
| 0.0892
| 0.3496
| 1,295.0657
| 0.207096
| -351.089177
| -351.080771
| -351.079827
| -351.122484
| 33.515
|
CC1CC1C1C2CC1C2
|
CC1CC1C1C2CC1C2
| true
|
CC1CC1C1C2CC1C2
|
C1CC1C1C2CC1C2
| 122.211
| 36.975
| 2.2984
| 0
| 0
|
34,963
| 3.12417
| 1.6033
| 1.52735
| 3.9678
| 74.7
| -0.2293
| 0.0065
| 0.2358
| 929.2035
| 0.138795
| -380.818137
| -380.811417
| -380.810473
| -380.849215
| 26.967
|
N#CC1C2CC3CN1C23
|
N#CC1C2CC3CN1C32
| false
|
CCC1C2CC3CC1C32
|
C1C2CN3CC1C23
| 120.155
| 31.492
| 0.21248
| 2
| 0
|
33,564
| 2.22262
| 1.62436
| 1.21822
| 5.1458
| 71.95
| -0.269
| -0.0324
| 0.2366
| 1,036.7455
| 0.101722
| -395.736825
| -395.728844
| -395.7279
| -395.76965
| 28.976
|
N#CC1(NCC=C1)C#N
|
N#CC1(C#N)C=CCN1
| false
|
CCC1(CC)CCCC1
|
C1=CCNC1
| 119.127
| 31.0997
| -0.06824
| 3
| 1
|
76,614
| 2.08384
| 1.24751
| 1.07197
| 0.1065
| 95.99
| -0.2554
| 0.0674
| 0.3227
| 1,378.2888
| 0.250107
| -353.550893
| -353.539554
| -353.53861
| -353.586657
| 43.491
|
CC1C(C)C1C(C)(C)C
|
CC1C(C)C1C(C)(C)C
| true
|
CC1C(C)C1C(C)(C)C
|
C1CC1
| 126.243
| 41.273
| 2.9345
| 0
| 0
|
56,758
| 2.87455
| 1.31507
| 1.05955
| 1.1461
| 80.73
| -0.2343
| 0.0477
| 0.282
| 1,185.7332
| 0.15731
| -385.814484
| -385.805526
| -385.804582
| -385.848159
| 34.052
|
CC(C#C)C12CC1CO2
|
C#CC(C)C12CC1CO2
| false
|
CCC(C)C12CCC1C2
|
C1OC2CC12
| 122.167
| 34.787
| 1.0446
| 1
| 0
|
25,271
| 3.28823
| 1.79595
| 1.17228
| 2.0124
| 69.3
| -0.2141
| -0.0326
| 0.1815
| 958.4555
| 0.104673
| -432.933548
| -432.927006
| -432.926061
| -432.964514
| 25.388
|
O=C1CNC2=NC=CN12
|
O=C1CNc2nccn21
| false
|
CC1CCC2CCCC12
|
O=C1CNc2nccn21
| 123.115
| 31.3432
| -0.0512
| 4
| 1
|
80,818
| 2.03538
| 1.68456
| 1.22823
| 2.9389
| 72.99
| -0.2457
| 0.0183
| 0.264
| 1,058.4703
| 0.123328
| -437.773455
| -437.765293
| -437.764349
| -437.805879
| 31.93
|
OC1C2NC1(C#C)C2O
|
C#CC12NC(C1O)C2O
| false
|
CCC12CC(C1C)C2C
|
C1C2CC1N2
| 125.127
| 30.5013
| -1.9344
| 3
| 3
|
44,840
| 2.55552
| 1.84119
| 1.43399
| 4.7164
| 64.52
| -0.26
| -0.0459
| 0.2141
| 917.0802
| 0.114609
| -457.8302
| -457.823647
| -457.822702
| -457.861275
| 25.989
|
O=C1CC2CC1C(=O)O2
|
O=C1CC2CC1C(=O)O2
| true
|
CC1CC2CC(C)C1C2
|
O=C1CC2CC1C(=O)O2
| 126.111
| 27.611
| -0.1091
| 3
| 0
|
23,753
| 3.42107
| 2.33187
| 1.38668
| 1.6829
| 59.07
| -0.2374
| -0.0261
| 0.2113
| 795.4322
| 0.085355
| -422.688923
| -422.682912
| -422.681967
| -422.71898
| 23.263
|
OC1=CC=CN=C1F
|
Oc1cccnc1F
| false
|
CC1CCCCC1C
|
c1ccncc1
| 113.091
| 25.8598
| 0.9263
| 2
| 1
|
40,228
| 2.10872
| 2.03319
| 1.2695
| 2.9053
| 74.66
| -0.2439
| 0.0464
| 0.2903
| 1,030.6518
| 0.160963
| -419.144641
| -419.136713
| -419.135769
| -419.17772
| 30.617
|
C1NC11COCC11CN1
|
C1NC12COCC21CN1
| false
|
C1CC2(CC2)C2(C1)CC2
|
C1NC12COCC21CN1
| 126.159
| 32.2864
| -1.2994
| 3
| 2
|
83,977
| 2.58017
| 1.67287
| 1.22245
| 4.4962
| 72.54
| -0.2332
| 0.0225
| 0.2557
| 1,050.6226
| 0.149147
| -439.110809
| -439.102728
| -439.101784
| -439.143767
| 29.765
|
CN1C2CCOC2C1=O
|
CN1C(=O)C2OCCC21
| false
|
CC1C(C)C2CCCC12
|
O=C1NC2CCOC12
| 127.143
| 30.915
| -0.3841
| 2
| 0
|
97,688
| 2.76551
| 0.81812
| 0.70954
| 1.7066
| 82.54
| -0.2404
| 0.0279
| 0.2684
| 1,645.5772
| 0.15636
| -422.961286
| -422.950982
| -422.950038
| -422.997839
| 36.289
|
COC1(CC1)C#CCO
|
COC1(C#CCO)CC1
| false
|
CCCCC1(CC)CC1
|
C1CC1
| 126.155
| 33.8358
| 0.1611
| 2
| 1
|
107,187
| 2.99845
| 1.41241
| 1.17166
| 1.0092
| 70.65
| -0.236
| 0.057
| 0.293
| 1,085.319
| 0.146774
| -438.99308
| -438.984888
| -438.983944
| -439.025707
| 31.515
|
CN1C2C3OC3(CO)C12
|
CN1C2C3OC3(CO)C21
| false
|
CCC12CC1C1C(C)C12
|
N1C2C1C1OC21
| 127.143
| 30.0288
| -1.1875
| 3
| 1
|
104,684
| 2.20478
| 1.3589
| 1.04115
| 0.1649
| 92.38
| -0.2452
| 0.0824
| 0.3277
| 1,324.7919
| 0.228943
| -352.334984
| -352.325115
| -352.324171
| -352.369809
| 38.068
|
CCC1(CC)C2CCC12
|
CCC1(CC)C2CCC21
| false
|
CCC1(CC)C2CCC21
|
C1CC2CC12
| 124.227
| 39.229
| 2.8326
| 0
| 0
|
93,928
| 3.55357
| 1.03326
| 0.8325
| 3.9569
| 80.11
| -0.2258
| 0.0643
| 0.2901
| 1,408.0893
| 0.184375
| -420.468644
| -420.459285
| -420.45834
| -420.503126
| 34.919
|
CC1CCN(C1)C(N)=O
|
CC1CCN(C(N)=O)C1
| false
|
CC1CCC(C(C)C)C1
|
C1CCNC1
| 128.175
| 34.9374
| 0.4069
| 1
| 1
|
72,073
| 2.86127
| 1.61275
| 1.44906
| 3.3805
| 78.6
| -0.2293
| -0.0029
| 0.2263
| 995.7815
| 0.161615
| -385.929294
| -385.922059
| -385.921115
| -385.9606
| 29.616
|
CC12CC3CC1C2C3=O
|
CC12CC3CC1C2C3=O
| true
|
CC1C2CC3C1C3(C)C2
|
O=C1C2CC3C(C2)C13
| 122.167
| 32.818
| 1.2314
| 1
| 0
|
131,178
| 2.38014
| 1.93207
| 1.06641
| 1.8988
| 71.41
| -0.1934
| -0.0311
| 0.1623
| 1,027.3264
| 0.102781
| -470.017985
| -470.010417
| -470.009473
| -470.049723
| 29.284
|
OC1=C(O)C(=N)C=NN1
|
N=c1cn[nH]c(O)c1O
| false
|
CC1CCCC(C)C1C
|
N=c1cc[nH]nc1
| 127.103
| 27.772
| -0.69963
| 4
| 4
|
91,274
| 2.92341
| 1.46846
| 1.19635
| 4.9761
| 71.68
| -0.2399
| 0.0168
| 0.2567
| 1,074.9314
| 0.149038
| -439.116173
| -439.108416
| -439.107472
| -439.148702
| 29.859
|
CC1NC2CC(=O)OC12
|
CC1NC2CC(=O)OC12
| true
|
CC1CC2CC(C)C2C1
|
O=C1CC2NCC2O1
| 127.143
| 30.8827
| -0.3378
| 3
| 1
|
115,585
| 2.58155
| 1.02789
| 0.94997
| 2.3824
| 81.68
| -0.2389
| 0.0683
| 0.3073
| 1,407.8287
| 0.203643
| -425.411195
| -425.400536
| -425.399591
| -425.447276
| 38.73
|
CCC1(C)OCC1CO
|
CCC1(C)OCC1CO
| true
|
CCC1CCC1(C)CC
|
C1COC1
| 130.187
| 35.2238
| 0.7938
| 2
| 1
|
24,847
| 2.54339
| 1.80025
| 1.12945
| 2.4499
| 75.68
| -0.2516
| -0.1021
| 0.1495
| 1,016.6001
| 0.103884
| -429.05768
| -429.050375
| -429.04943
| -429.089976
| 27.239
|
N=C1NC(=N)N=CN=C1
|
N=c1cncnc(=N)[nH]1
| false
|
CC1CCCCC(C)C1
|
N=c1cncnc(=N)[nH]1
| 123.119
| 28.0921
| -1.23636
| 4
| 3
|
91,116
| 2.72003
| 1.80415
| 1.45002
| 1.8985
| 76.11
| -0.2232
| 0.0657
| 0.2888
| 971.2928
| 0.174842
| -403.142816
| -403.135623
| -403.134679
| -403.174239
| 29.68
|
OC1CC2C3CCC1N23
|
OC1CC2C3CCC1N32
| false
|
CC1CC2C3CCC1C32
|
C1CC2C3CCC1N23
| 125.171
| 33.0608
| -0.0338
| 2
| 1
|
45,955
| 2.04928
| 1.87483
| 1.03293
| 2.8824
| 68.5
| -0.2495
| -0.0447
| 0.2048
| 1,082.8869
| 0.099726
| -436.703891
| -436.695652
| -436.694707
| -436.737636
| 29.896
|
O=C1CNC(=O)C1C#C
|
C#CC1C(=O)CNC1=O
| false
|
CCC1C(C)CCC1C
|
O=C1CNC(=O)C1
| 123.111
| 30.3397
| -1.0653
| 2
| 1
|
121,073
| 3.97426
| 0.74507
| 0.65182
| 2.3421
| 79.17
| -0.2361
| -0.0135
| 0.2226
| 1,693.3944
| 0.182074
| -424.259763
| -424.250262
| -424.249318
| -424.29488
| 34.869
|
OCCC1CCC(=O)C1
|
O=C1CCC(CCO)C1
| false
|
CCCC1CCC(C)C1
|
O=C1CCCC1
| 128.171
| 34.0508
| 0.738
| 2
| 1
|
58,555
| 2.21502
| 1.43434
| 1.36641
| 3.4318
| 74.59
| -0.2191
| 0.0098
| 0.2289
| 1,110.3342
| 0.169712
| -440.291254
| -440.281715
| -440.280771
| -440.325445
| 35.168
|
CN(C)C1(C)COC1=O
|
CN(C)C1(C)COC1=O
| true
|
CC(C)C1(C)CCC1C
|
O=C1CCO1
| 129.159
| 33.051
| -0.1365
| 3
| 0
|
68,282
| 2.25169
| 1.61048
| 1.47653
| 2.4131
| 72.82
| -0.2517
| -0.0371
| 0.2146
| 1,012.3625
| 0.146247
| -439.026584
| -439.018117
| -439.017173
| -439.059767
| 32.381
|
CC12CC(N1)C2(O)C=O
|
CC12CC(N1)C2(O)C=O
| true
|
CCC1(C)C2CC1(C)C2
|
C1C2CC1N2
| 127.143
| 30.9595
| -0.9494
| 3
| 2
|
126,963
| 6.37211
| 0.82144
| 0.73627
| 4.2132
| 70.18
| -0.229
| 0.0297
| 0.2587
| 1,507.9745
| 0.124
| -471.196294
| -471.187665
| -471.186721
| -471.230402
| 30.878
|
CCNC1=NOC(=N)O1
|
CCNc1noc(=N)o1
| false
|
CCCC1CCC(C)C1
|
N=c1ocno1
| 129.119
| 28.7874
| 0.17887
| 5
| 2
|
106,210
| 2.80641
| 1.69468
| 1.26732
| 1.709
| 78.75
| -0.2304
| -0.0058
| 0.2246
| 1,041.3178
| 0.158999
| -385.81623
| -385.808639
| -385.807694
| -385.848131
| 30.666
|
CCC12C=CC3C1OC23
|
CCC12C=CC3C1OC32
| false
|
CCC12CCC3C1CC32
|
C1=CC2C3OC2C13
| 122.167
| 34.015
| 1.3498
| 1
| 0
|
69,696
| 3.14163
| 1.23266
| 1.16485
| 3.8893
| 72.82
| -0.2166
| -0.0279
| 0.1887
| 1,105.2699
| 0.134011
| -421.743001
| -421.734989
| -421.734045
| -421.776046
| 31.001
|
OC12CC1C1C(C=O)C21
|
O=CC1C2C3CC3(O)C12
| false
|
CCC1C2C3CC3(C)C12
|
C1C2C1C1CC21
| 124.139
| 29.5908
| -0.1879
| 2
| 1
|
92,492
| 2.58993
| 1.33611
| 1.12988
| 1.3926
| 84.49
| -0.2556
| 0.0718
| 0.3274
| 1,211.0153
| 0.206843
| -388.297284
| -388.288402
| -388.287458
| -388.330567
| 35.405
|
CC12CCC1CC(O)C2
|
CC12CCC1CC(O)C2
| true
|
CC1CC2CCC2(C)C1
|
C1CC2CCC2C1
| 126.199
| 36.0718
| 1.5574
| 1
| 1
|
36,218
| 4.06449
| 1.09942
| 0.98922
| 2.5136
| 73.06
| -0.2262
| 0.001
| 0.2272
| 1,190.1969
| 0.12601
| -396.939828
| -396.932109
| -396.931165
| -396.97287
| 29.054
|
N#CCC1=NC2CC2N1
|
N#CCC1=NC2CC2N1
| true
|
CCCC1CC2CC2C1
|
C1=NC2CC2N1
| 121.143
| 32.9937
| 0.04268
| 3
| 1
|
23,426
| 2.76625
| 1.28987
| 1.07357
| 4.2015
| 74.01
| -0.2499
| -0.0087
| 0.2412
| 1,123.6816
| 0.112409
| -416.74526
| -416.737363
| -416.736418
| -416.778002
| 29.607
|
ON=C1CC2C(C#N)C12
|
N#CC1C2CC(=NO)C12
| false
|
CCC1CC2C(CC)C12
|
N=C1CC2CC12
| 122.127
| 29.9215
| 0.60608
| 3
| 1
|
11,746
| 5.14304
| 1.28854
| 1.22095
| 1.8475
| 67.89
| -0.2556
| 0.0716
| 0.3272
| 1,049.3327
| 0.152766
| -384.902177
| -384.894005
| -384.893061
| -384.93482
| 30.446
|
CC1CC2(CO)OC12
|
CC1CC2(CO)OC12
| true
|
CCC12CC(C)C1C2
|
C1CC2OC12
| 114.144
| 28.4708
| 0.1561
| 2
| 1
|
77,002
| 3.03606
| 1.02592
| 0.97132
| 1.1806
| 85.05
| -0.2492
| 0.0505
| 0.2997
| 1,346.2092
| 0.179354
| -387.045542
| -387.035188
| -387.034244
| -387.080411
| 38.95
|
CC1(C)C(O)C1CC#C
|
C#CCC1C(O)C1(C)C
| false
|
CCCC1C(C)C1(C)C
|
C1CC1
| 124.183
| 36.7278
| 1.0266
| 1
| 1
|
85,863
| 1.98419
| 1.74821
| 1.30706
| 2.7449
| 75.33
| -0.2355
| 0.067
| 0.3025
| 1,080.7782
| 0.169084
| -440.242538
| -440.233067
| -440.232122
| -440.276153
| 36.356
|
CC1(O)CC(O)C11CN1
|
CC1(O)CC(O)C12CN2
| false
|
CC1CC(C)(C)C12CC2
|
C1CC2(C1)CN2
| 129.159
| 31.9813
| -1.156
| 3
| 3
|
63,669
| 4.53111
| 0.67626
| 0.64019
| 5.2696
| 84.88
| -0.2548
| 0.0406
| 0.2954
| 1,778.3607
| 0.181394
| -383.276125
| -383.265917
| -383.264973
| -383.311933
| 36.929
|
CC1(C)NC1CCC#N
|
CC1(C)NC1CCC#N
| true
|
CCCCC1CC1(C)C
|
C1CN1
| 124.187
| 35.8497
| 1.04058
| 2
| 1
|
31,284
| 2.41604
| 1.54301
| 0.9999
| 2.3149
| 71.42
| -0.2154
| 0.0121
| 0.2274
| 1,152.3965
| 0.136738
| -458.978487
| -458.970146
| -458.969202
| -459.011761
| 31.115
|
OCC1=C(CO)C=CO1
|
OCc1ccoc1CO
| false
|
CCC1CCCC1CC
|
c1ccoc1
| 128.127
| 30.5536
| 0.2642
| 3
| 2
|
20,065
| 4.71873
| 1.23429
| 1.05807
| 0.07
| 81.66
| -0.2649
| 0.0852
| 0.3501
| 1,189.1434
| 0.202528
| -313.076785
| -313.068592
| -313.067648
| -313.110759
| 30.944
|
C1CC1C1CCCC1
|
C1CCC(C2CC2)C1
| false
|
C1CCC(C2CC2)C1
|
C1CCC(C2CC2)C1
| 110.2
| 34.682
| 2.5866
| 0
| 0
|
62,809
| 2.23668
| 1.53394
| 1.34323
| 4.4975
| 80.84
| -0.2571
| 0.0097
| 0.2667
| 1,079.399
| 0.15918
| -382.014909
| -382.006151
| -382.005207
| -382.04824
| 33.345
|
CC1(C)C2CC1(N2)C#N
|
CC1(C)C2CC1(C#N)N2
| false
|
CCC12CC(C1)C2(C)C
|
C1C2CC1N2
| 122.171
| 33.6657
| 0.65048
| 2
| 1
|
63,034
| 3.42634
| 1.23362
| 1.15684
| 1.5165
| 83.57
| -0.2208
| 0.08
| 0.3008
| 1,187.219
| 0.180624
| -387.036401
| -387.027556
| -387.026612
| -387.069206
| 35.015
|
CC1(C)C2OC3(CC3)C12
|
CC1(C)C2OC3(CC3)C21
| false
|
CC1(C)C2CC3(CC3)C21
|
C1C2OC3(CC3)C12
| 124.183
| 34.109
| 1.5738
| 1
| 0
|
85,301
| 2.40901
| 1.79322
| 1.28105
| 3.4519
| 80.44
| -0.25
| 0.0355
| 0.2855
| 1,055.3422
| 0.173405
| -403.164036
| -403.156298
| -403.155353
| -403.196098
| 31.039
|
CC1OC(=N)C2CC1C2
|
CC1OC(=N)C2CC1C2
| true
|
CC1CC(C)C2CC1C2
|
N=C1OCC2CC1C2
| 125.171
| 34.4877
| 1.40857
| 2
| 1
|
105,845
| 2.07296
| 1.6089
| 1.22126
| 3.4568
| 72.09
| -0.2329
| 0.0014
| 0.2344
| 1,114.4224
| 0.146561
| -439.071931
| -439.06292
| -439.061976
| -439.105804
| 32.877
|
CNC12C(C)C1OC2=O
|
CNC12C(=O)OC1C2C
| false
|
CCC12C(C)CC1C2C
|
O=C1OC2CC12
| 127.143
| 30.8347
| -0.4803
| 3
| 1
|
36,516
| 3.52403
| 0.92414
| 0.7802
| 0.7706
| 91.39
| -0.2574
| 0.0562
| 0.3136
| 1,516.5725
| 0.207094
| -351.153957
| -351.144853
| -351.143908
| -351.187734
| 35.816
|
C#CCC1CCCCC1
|
C#CCC1CCCCC1
| true
|
CCCC1CCCCC1
|
C1CCCCC1
| 122.211
| 40.025
| 2.59
| 0
| 0
|
44,326
| 3.45511
| 2.01182
| 1.62603
| 2.6714
| 64.86
| -0.248
| -0.0272
| 0.2208
| 808.1835
| 0.104031
| -432.839955
| -432.834111
| -432.833167
| -432.870112
| 23.792
|
N=C1OC2C3N=CN1C23
|
N=C1OC2C3N=CN1C32
| false
|
CC1CC2C3CCC1C32
|
N=C1OC2C3N=CN1C32
| 123.115
| 30.5067
| -0.58533
| 3
| 1
|
37,710
| 3.49736
| 1.91643
| 1.47497
| 0.2514
| 84.1
| -0.2236
| 0.0163
| 0.2399
| 919.0772
| 0.162303
| -348.687675
| -348.681489
| -348.680545
| -348.717698
| 27.236
|
C1C2C3C4CC=CC13C24
|
C1=CC23CC4C2C(C1)C43
| false
|
C1CC2C3C4CC3(C1)C24
|
C1=CC23CC4C2C(C1)C43
| 118.179
| 34.767
| 1.8284
| 0
| 0
|
131,048
| 5.97572
| 0.96912
| 0.83389
| 7.3727
| 59.3
| -0.2549
| -0.0367
| 0.2182
| 1,240.5587
| 0.077405
| -505.974315
| -505.966484
| -505.96554
| -506.008383
| 27.149
|
O=CNC1=NOC(=O)N1
|
O=CNc1noc(=O)[nH]1
| false
|
CCCC1CCC(C)C1
|
O=c1[nH]cno1
| 129.075
| 26.8104
| -1.0688
| 4
| 2
|
69,113
| 2.67042
| 1.56558
| 1.20239
| 2.5861
| 76.86
| -0.2376
| -0.023
| 0.2146
| 1,074.9258
| 0.158732
| -423.038234
| -423.029832
| -423.028888
| -423.07081
| 32.345
|
CC12CC1(CCO2)C=O
|
CC12CC1(C=O)CCO2
| false
|
CCC12CCCC1(C)C2
|
C1CC2CC2O1
| 126.155
| 32.088
| 0.7544
| 2
| 0
|
25,792
| 4.37604
| 1.10829
| 0.88433
| 3.5596
| 63.79
| -0.2342
| -0.0478
| 0.1864
| 1,198.2536
| 0.089447
| -489.942953
| -489.93486
| -489.933916
| -489.976134
| 29.119
|
NC(=O)C1=NC(O)=CO1
|
NC(=O)c1nc(O)co1
| false
|
CC1CCC(C(C)C)C1
|
c1cocn1
| 128.087
| 26.6857
| -0.5209
| 4
| 2
|
90,165
| 3.38605
| 1.50494
| 1.36141
| 1.4235
| 66.81
| -0.2162
| 0.0683
| 0.2845
| 975.7885
| 0.135701
| -458.892031
| -458.884447
| -458.883503
| -458.923905
| 29.664
|
OC1CC23CC12OCO3
|
OC1CC23CC12OCO3
| true
|
CC1CC23CCCC12C3
|
C1OC23CCC2(C3)O1
| 128.127
| 27.7398
| -0.3634
| 3
| 1
|
4,684
| 6.52468
| 1.32329
| 1.10777
| 3.1128
| 76.28
| -0.2112
| -0.0084
| 0.2029
| 1,026.7743
| 0.107596
| -341.605347
| -341.597805
| -341.59686
| -341.637245
| 27.586
|
CC1=NC=C(N1)C#C
|
C#Cc1cnc(C)[nH]1
| false
|
CCC1CCC(C)C1
|
c1c[nH]cn1
| 106.128
| 31.2597
| 0.69942
| 1
| 1
|
97,302
| 4.00918
| 0.91064
| 0.78056
| 2.896
| 85.04
| -0.2254
| -0.01
| 0.2154
| 1,493.1456
| 0.159732
| -415.377175
| -415.367554
| -415.366609
| -415.412065
| 34.238
|
CN=CN1CC(N)C1=N
|
CN=CN1CC(N)C1=N
| true
|
CCCC1CC(C)C1C
|
N=C1CCN1
| 126.163
| 36.8241
| -0.73533
| 3
| 2
|
115,362
| 3.41295
| 0.9487
| 0.84907
| 1.8582
| 88.04
| -0.2465
| 0.0125
| 0.259
| 1,474.4177
| 0.206655
| -388.312477
| -388.302966
| -388.302022
| -388.346855
| 36.455
|
CCC1CCC(O)C=C1
|
CCC1C=CC(O)CC1
| false
|
CCC1CCC(C)CC1
|
C1=CCCCC1
| 126.199
| 38.1618
| 1.7235
| 1
| 1
|
16,346
| 3.00971
| 1.85591
| 1.42266
| 1.1611
| 63.97
| -0.2414
| 0.0486
| 0.2899
| 913.1026
| 0.141961
| -400.939246
| -400.931249
| -400.930305
| -400.971757
| 29.722
|
OCC12CN1CC2O
|
OCC12CN1CC2O
| true
|
CCC12CC1CC2C
|
C1CN2CC12
| 115.132
| 27.3966
| -1.5924
| 3
| 2
|
124,644
| 4.2741
| 0.99828
| 0.89649
| 2.5607
| 75.71
| -0.2251
| 0.0104
| 0.2355
| 1,336.7928
| 0.146611
| -439.085585
| -439.076802
| -439.075858
| -439.119759
| 32.153
|
CC(C)OC1=CC=NO1
|
CC(C)Oc1ccno1
| false
|
CC(C)CC1CCCC1
|
c1cnoc1
| 127.143
| 32.267
| 1.4618
| 3
| 0
|
43,090
| 3.14793
| 1.67004
| 1.58162
| 3.2758
| 77.68
| -0.2296
| -0.0074
| 0.2222
| 930.2824
| 0.163482
| -385.925438
| -385.919042
| -385.918098
| -385.955981
| 27.265
|
O=C1C2CC3CC2C1C3
|
O=C1C2CC3CC1C2C3
| false
|
CC1C2CC3CC1C2C3
|
O=C1C2CC3CC1C2C3
| 122.167
| 32.818
| 1.2314
| 1
| 0
|
80,090
| 2.41903
| 1.80903
| 1.4151
| 3.9834
| 70.8
| -0.2213
| -0.0097
| 0.2115
| 951.0517
| 0.126304
| -437.915996
| -437.908606
| -437.907662
| -437.947657
| 29.23
|
OC1C2C=CNC(=O)C12
|
O=C1NC=CC2C(O)C12
| false
|
CC1CCCC2C(C)C12
|
O=C1NC=CC2CC12
| 125.127
| 30.2695
| -0.7632
| 2
| 2
|
100,030
| 2.46306
| 1.20311
| 1.0062
| 2.2379
| 82.07
| -0.2478
| 0.0602
| 0.308
| 1,315.1092
| 0.203459
| -425.414075
| -425.403483
| -425.402539
| -425.448959
| 40.305
|
CC1CC1C(C)(O)CO
|
CC1CC1C(C)(O)CO
| true
|
CCC(C)(C)C1CC1C
|
C1CC1
| 130.187
| 34.9806
| 0.3857
| 2
| 2
|
29,903
| 5.47812
| 0.91816
| 0.83423
| 3.5345
| 81.45
| -0.2047
| 0.0367
| 0.2415
| 1,390.9304
| 0.148221
| -401.957719
| -401.949222
| -401.948278
| -401.991687
| 30.979
|
CN1C=CC(=C1)C1CO1
|
Cn1ccc(C2CO2)c1
| false
|
CC1CCC(C2CC2)C1
|
c1cc(C2CO2)c[nH]1
| 123.155
| 34.106
| 1.0964
| 2
| 0
|
41,670
| 2.80678
| 2.06563
| 1.6223
| 0.963
| 74.57
| -0.2273
| -0.0071
| 0.2202
| 878.8634
| 0.151211
| -401.91804
| -401.911595
| -401.910651
| -401.948518
| 27.038
|
C1CN2C3C=CC(O1)C23
|
C1=CC2C3C1OCCN23
| false
|
C1CC2CCC3C(C1)C23
|
C1=CC2C3C1OCCN23
| 123.155
| 33.162
| 0.0078
| 2
| 0
|
36,541
| 3.99605
| 0.99023
| 0.905
| 3.5075
| 81.1
| -0.2407
| -0.0336
| 0.2071
| 1,303.7081
| 0.123717
| -400.726153
| -400.717852
| -400.716908
| -400.760269
| 30.383
|
C#CCN=C1OCC=C1
|
C#CCN=C1C=CCO1
| false
|
CCCCC1CCCC1
|
N=C1C=CCO1
| 121.139
| 36.227
| 0.6045
| 2
| 0
|
77,623
| 2.11852
| 1.45959
| 1.29376
| 2.0908
| 84.41
| -0.224
| 0.017
| 0.2411
| 1,138.4447
| 0.156504
| -385.822296
| -385.812935
| -385.81199
| -385.855922
| 35.272
|
CC1C2(C)COC12C#C
|
C#CC12OCC1(C)C2C
| false
|
CCC12CCC1(C)C2C
|
C1OC2CC12
| 122.167
| 34.787
| 1.0446
| 1
| 0
|
122,153
| 3.51864
| 0.78361
| 0.77444
| 3.0858
| 76.04
| -0.249
| 0.0748
| 0.3237
| 1,578.8022
| 0.179494
| -461.329125
| -461.318685
| -461.317741
| -461.365163
| 38.146
|
CC1(CC1O)OCCO
|
CC1(OCCO)CC1O
| false
|
CCCCC1(C)CC1C
|
C1CC1
| 132.159
| 32.0666
| -0.4814
| 3
| 2
|
15,368
| 5.3819
| 0.93295
| 0.87034
| 3.8246
| 70.13
| -0.2415
| -0.016
| 0.2255
| 1,329.4316
| 0.15125
| -384.920333
| -384.911365
| -384.91042
| -384.954933
| 31.12
|
COC1CC1CC=O
|
COC1CC1CC=O
| true
|
CCCC1CC1CC
|
C1CC1
| 114.144
| 29.585
| 0.6103
| 2
| 0
|
130,220
| 3.06756
| 1.45873
| 1.04957
| 0.7079
| 72.2
| -0.2001
| 0.0116
| 0.2117
| 1,106.0495
| 0.126955
| -430.215632
| -430.207598
| -430.206653
| -430.248573
| 29.786
|
NC1=NNN=C1N1CC1
|
Nc1n[nH]nc1N1CC1
| false
|
CC1CCCC1C1CC1
|
c1n[nH]nc1N1CC1
| 125.135
| 33.0081
| -0.7931
| 4
| 2
|
83,323
| 2.18661
| 1.70087
| 1.45929
| 2.2777
| 74.78
| -0.2308
| -0.0081
| 0.2227
| 1,021.768
| 0.15951
| -423.034339
| -423.025903
| -423.024959
| -423.06688
| 32.713
|
CC1C2CCC1(O)C2=O
|
CC1C2CCC1(O)C2=O
| true
|
CC1C2CCC1(C)C2C
|
O=C1C2CCC1C2
| 126.155
| 31.8448
| 0.3463
| 2
| 1
|
87,523
| 3.29908
| 1.33718
| 1.26721
| 1.6906
| 82.22
| -0.2505
| 0.0951
| 0.3456
| 1,119.3092
| 0.18398
| -387.069762
| -387.061852
| -387.060908
| -387.101859
| 31.826
|
CC1OC11C2CC1CC2
|
CC1OC12C1CCC2C1
| false
|
CC1CC12C1CCC2C1
|
C1CC2CC1C21CO1
| 124.183
| 34.109
| 1.5738
| 1
| 0
|
129,203
| 3.32864
| 1.4537
| 1.0499
| 1.087
| 73.92
| -0.2567
| -0.1099
| 0.1468
| 1,048.2822
| 0.091142
| -448.914364
| -448.907199
| -448.906255
| -448.946635
| 26.447
|
N=C1NN=CC(=O)C=N1
|
N=c1ncc(=O)cn[nH]1
| false
|
CC1CCCC(C)CC1
|
N=c1ncc(=O)cn[nH]1
| 124.103
| 28.5074
| -1.35563
| 4
| 2
|
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