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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
25,901
| 2.63847
| 1.50059
| 0.97526
| 2.6974
| 72.18
| -0.232
| -0.0187
| 0.2132
| 1,153.6804
| 0.124899
| -437.954562
| -437.946099
| -437.945154
| -437.987995
| 31.237
|
CC1=COC=C1C(N)=O
|
Cc1cocc1C(N)=O
| false
|
CC(C)C1CCCC1C
|
c1ccoc1
| 125.127
| 31.9629
| 0.68692
| 2
| 1
|
23,437
| 3.38403
| 1.23736
| 1.07609
| 0.7497
| 80.59
| -0.241
| 0.0073
| 0.2483
| 1,153.7641
| 0.148582
| -401.908839
| -401.901095
| -401.900151
| -401.941327
| 30.285
|
ON=C1CC2C=CCC12
|
ON=C1CC2C=CCC12
| true
|
CCC1CC2CCCC12
|
N=C1CC2C=CCC12
| 123.155
| 34.5755
| 1.4126
| 2
| 1
|
48,435
| 2.81953
| 0.95253
| 0.78315
| 5.6157
| 77.77
| -0.2667
| -0.034
| 0.2328
| 1,442.5369
| 0.146377
| -401.969669
| -401.960439
| -401.959495
| -402.004365
| 33.153
|
O=CC1(CCC#N)CC1
|
N#CCCC1(C=O)CC1
| false
|
CCCCC1(CC)CC1
|
C1CC1
| 123.155
| 32.578
| 1.26928
| 2
| 0
|
34,764
| 2.11839
| 1.79394
| 1.19389
| 1.2059
| 83.05
| -0.2399
| 0.0399
| 0.2798
| 1,068.596
| 0.134406
| -347.451707
| -347.443347
| -347.442403
| -347.484453
| 32.565
|
C#CC1C2CC(C#C)C12
|
C#CC1CC2C(C#C)C12
| false
|
CCC1CC2C(CC)C12
|
C1CC2CC12
| 116.163
| 36.243
| 1.1349
| 0
| 0
|
57,793
| 4.56677
| 0.61575
| 0.56623
| 1.8746
| 90.23
| -0.2447
| 0.0362
| 0.2809
| 2,005.146
| 0.181372
| -387.053089
| -387.042915
| -387.041971
| -387.090908
| 36.552
|
CC(O)C#CC1CCC1
|
CC(O)C#CC1CCC1
| true
|
CC(C)CCC1CCC1
|
C1CCC1
| 124.183
| 36.7978
| 1.1707
| 1
| 1
|
3,357
| 4.38181
| 2.97524
| 2.27355
| 1.4217
| 62.57
| -0.241
| 0.0792
| 0.3202
| 648.3037
| 0.151034
| -309.71603
| -309.710056
| -309.709112
| -309.74596
| 23.288
|
C1CC2OCCC12
|
C1CC2CCC2O1
| false
|
C1CC2CCC2C1
|
C1CC2CCC2O1
| 98.145
| 27.081
| 1.1853
| 1
| 0
|
30,550
| 6.6292
| 0.84076
| 0.75785
| 8.1052
| 68.11
| -0.2132
| -0.0225
| 0.1906
| 1,391.0347
| 0.089482
| -489.934535
| -489.926754
| -489.925809
| -489.96726
| 28.195
|
NC=NC1=COC(=O)O1
|
NC=Nc1coc(=O)o1
| false
|
CCCC1CCC(C)C1
|
O=c1occo1
| 128.087
| 29.5834
| -0.1487
| 4
| 1
|
5,227
| 6.98484
| 1.13282
| 1.00116
| 1.5185
| 72.84
| -0.1784
| 0.0403
| 0.2187
| 1,175.7651
| 0.142994
| -363.886055
| -363.878117
| -363.877173
| -363.919358
| 28.884
|
CCNC1=CC=CO1
|
CCNc1ccco1
| false
|
CCCC1CCCC1
|
c1ccoc1
| 111.144
| 32.8717
| 1.7114
| 2
| 1
|
65,917
| 3.08648
| 1.11612
| 1.10138
| 1.8783
| 84.4
| -0.242
| 0.0735
| 0.3155
| 1,261.912
| 0.20589
| -388.257907
| -388.248682
| -388.247738
| -388.292407
| 34.864
|
CC1(CCC1)C1COC1
|
CC1(C2COC2)CCC1
| false
|
CC1(C2CCC2)CCC1
|
C1CC(C2COC2)C1
| 126.199
| 36.267
| 1.823
| 1
| 0
|
51,292
| 4.13994
| 1.16089
| 0.97566
| 4.407
| 72.55
| -0.2435
| -0.0163
| 0.2272
| 1,178.9988
| 0.12621
| -434.074632
| -434.06704
| -434.066095
| -434.107362
| 28.141
|
O=CNC1=NCC2CN12
|
O=CNC1=NCC2CN12
| true
|
CCCC1CCC2CC12
|
C1=NCC2CN12
| 125.131
| 31.9957
| -1.2138
| 3
| 1
|
9,509
| 2.82971
| 1.7544
| 1.6151
| 2.5295
| 61.05
| -0.2579
| -0.0403
| 0.2176
| 890.5905
| 0.127346
| -420.861807
| -420.853205
| -420.85226
| -420.8955
| 30.228
|
CC1OCC1(O)C=O
|
CC1OCC1(O)C=O
| true
|
CCC1(C)CCC1C
|
C1COC1
| 116.116
| 26.4278
| -0.6649
| 3
| 1
|
126,046
| 3.77396
| 1.06586
| 1.05478
| 3.8379
| 70.95
| -0.2549
| -0.037
| 0.2179
| 1,186.974
| 0.124533
| -434.019976
| -434.012112
| -434.011168
| -434.05314
| 28.873
|
CC1NC1C1=CON=N1
|
CC1NC1c1conn1
| false
|
CC1CC1C1CCCC1
|
c1onnc1C1CN1
| 125.131
| 29.6367
| 0.1024
| 4
| 1
|
53,503
| 4.00973
| 0.64071
| 0.61424
| 1.254
| 91.55
| -0.2392
| 0.0541
| 0.2933
| 1,961.4016
| 0.201872
| -388.275537
| -388.263532
| -388.262587
| -388.314498
| 41.761
|
CC#CCC(O)C(C)C
|
CC#CCC(O)C(C)C
| true
|
CCCCC(C)C(C)C
| 126.199
| 38.9118
| 1.4167
| 1
| 1
|
|
46,170
| 1.92269
| 1.65697
| 1.30578
| 4.1133
| 69.81
| -0.2914
| -0.0125
| 0.2788
| 1,027.6477
| 0.087764
| -415.565025
| -415.556764
| -415.555819
| -415.598177
| 29.664
|
N=C1OCC1(C#C)C#N
|
C#CC1(C#N)COC1=N
| false
|
CCC1(CC)CCC1C
|
N=C1CCO1
| 120.111
| 30.5577
| 0.13705
| 3
| 1
|
94,184
| 2.40584
| 1.33598
| 1.22616
| 4.0132
| 67.39
| -0.2434
| 0.0166
| 0.26
| 1,111.122
| 0.148002
| -476.245776
| -476.236987
| -476.236043
| -476.279408
| 33.33
|
[NH3+]C1(CCC1O)C([O-])=O
|
[NH3+]C1(C(=O)[O-])CCC1O
| false
|
CC(C)C1(C)CCC1C
|
C1CCC1
| 131.131
| 25.8669
| -3.1283
| 3
| 2
|
84,833
| 2.67412
| 1.534
| 1.11619
| 1.6962
| 83.99
| -0.2412
| 0.0269
| 0.268
| 1,168.0542
| 0.182537
| -387.103149
| -387.094462
| -387.093518
| -387.136022
| 34.055
|
CC1C=CCC2(C)OC12
|
CC1C=CCC2(C)OC12
| true
|
CC1CCCC2(C)CC12
|
C1=CCC2OC2C1
| 124.183
| 36.199
| 1.7399
| 1
| 0
|
33,093
| 6.22595
| 0.77394
| 0.69603
| 1.6612
| 80.6
| -0.1726
| 0.0586
| 0.2312
| 1,625.7912
| 0.159498
| -419.230104
| -419.220508
| -419.219564
| -419.264774
| 35.08
|
CCOC1=CNC(N)=C1
|
CCOc1c[nH]c(N)c1
| false
|
CCCC1CCC(C)C1
|
c1cc[nH]c1
| 126.159
| 36.3741
| 0.9956
| 2
| 2
|
43,881
| 4.48342
| 1.08981
| 1.03356
| 2.9567
| 72.18
| -0.2449
| -0.0241
| 0.2208
| 1,159.3617
| 0.134377
| -421.788988
| -421.78136
| -421.780416
| -421.821774
| 29.544
|
O=C1CC2(CC3OC23)C1
|
O=C1CC2(C1)CC1OC12
| false
|
CC1CC2(C1)CC1CC12
|
O=C1CC2(C1)CC1OC12
| 124.139
| 29.952
| 0.5068
| 2
| 0
|
22,840
| 2.7422
| 1.29309
| 0.98521
| 0.76
| 83.79
| -0.2331
| 0.0101
| 0.2432
| 1,237.56
| 0.172337
| -403.123884
| -403.115356
| -403.114412
| -403.1571
| 33.17
|
ON=C1CCCC=CC1
|
ON=C1CC=CCCC1
| false
|
CCC1CCCCCC1
|
N=C1CC=CCCC1
| 125.171
| 36.8295
| 1.9468
| 2
| 1
|
92,400
| 2.18052
| 1.65057
| 1.2658
| 2.8467
| 77.27
| -0.2366
| 0.0074
| 0.244
| 1,065.189
| 0.15002
| -398.099779
| -398.091674
| -398.09073
| -398.132356
| 31.383
|
NC1CC2CNC12C#N
|
N#CC12NCC1CC2N
| false
|
CCC12CCC1CC2C
|
C1CC2NCC12
| 123.159
| 32.4291
| -0.80082
| 3
| 2
|
121,310
| 3.32579
| 0.93518
| 0.7685
| 1.6706
| 78.95
| -0.2402
| -0.0251
| 0.2151
| 1,524.225
| 0.181921
| -424.254496
| -424.245046
| -424.244102
| -424.289478
| 34.349
|
CCCC1COCC1=O
|
CCCC1COCC1=O
| true
|
CCCC1CCCC1C
|
O=C1CCOC1
| 128.171
| 34.224
| 1.002
| 2
| 0
|
54,891
| 2.72148
| 1.65244
| 1.09872
| 1.8129
| 58.96
| -0.2654
| -0.0449
| 0.2205
| 1,011.5293
| 0.089952
| -489.954959
| -489.947476
| -489.946532
| -489.987671
| 27.323
|
NC(=O)C1N=COC1=O
|
NC(=O)C1N=COC1=O
| true
|
CC(C)C1CCCC1C
|
O=C1CN=CO1
| 128.087
| 27.5664
| -1.5746
| 4
| 1
|
22,355
| 2.48868
| 1.31025
| 0.96328
| 3.3173
| 68.81
| -0.2468
| -0.0291
| 0.2177
| 1,191.1896
| 0.122696
| -475.007898
| -474.999334
| -474.99839
| -475.041583
| 31.869
|
ON=C1CC(=O)CC1O
|
O=C1CC(=NO)C(O)C1
| false
|
CCC1CC(C)CC1C
|
N=C1CCC(=O)C1
| 129.115
| 29.4693
| -0.4596
| 4
| 2
|
42,328
| 3.07113
| 0.89728
| 0.72787
| 2.7521
| 83.56
| -0.2661
| -0.0874
| 0.1786
| 1,467.303
| 0.086267
| -419.352049
| -419.343378
| -419.342434
| -419.386449
| 30.268
|
O=C(C#CC#C)C1CO1
|
C#CC#CC(=O)C1CO1
| false
|
CCCCC(C)C1CC1
|
C1CO1
| 120.107
| 31.356
| -0.4091
| 2
| 0
|
41,806
| 2.29649
| 1.97274
| 1.5135
| 1.6075
| 81.84
| -0.2314
| 0.0146
| 0.246
| 988.022
| 0.186701
| -387.106064
| -387.098807
| -387.097863
| -387.137339
| 30.103
|
C1OC2CC1CCC=C2
|
C1=CC2CC(CC1)CO2
| false
|
C1CCC2CCC(C1)C2
|
C1=CC2CC(CC1)CO2
| 124.183
| 36.221
| 1.7415
| 1
| 0
|
105,092
| 2.34027
| 1.3023
| 1.10496
| 1.0922
| 86.27
| -0.2225
| 0.0814
| 0.3039
| 1,270.4689
| 0.20405
| -388.248335
| -388.238361
| -388.237416
| -388.283437
| 37.714
|
COC1(CC1)C1CC1C
|
COC1(C2CC2C)CC1
| false
|
CCC1(C2CC2C)CC1
|
C1CC1C1CC1
| 126.199
| 36.245
| 1.8214
| 1
| 0
|
81,215
| 3.00973
| 1.5969
| 1.44759
| 1.9766
| 80.3
| -0.2319
| 0.0046
| 0.2365
| 996.579
| 0.159644
| -385.799936
| -385.792657
| -385.791713
| -385.831116
| 30.16
|
CC1C2OC11CC=CC21
|
CC1C2OC13CC=CC23
| false
|
CC1C2CC13CCCC23
|
C1=CC2C3CC2(C1)O3
| 122.167
| 34.015
| 1.3498
| 1
| 0
|
69,393
| 3.31547
| 1.32698
| 1.04775
| 4.8878
| 70.05
| -0.2406
| -0.0219
| 0.2186
| 1,108.9319
| 0.111531
| -453.920939
| -453.912627
| -453.911683
| -453.954089
| 30.269
|
OC12CC1N(C=N)C2=O
|
N=CN1C(=O)C2(O)CC12
| false
|
CCC1C(C)C2(C)CC12
|
O=C1NC2CC12
| 126.115
| 28.9845
| -1.06093
| 3
| 2
|
90,006
| 2.80913
| 1.36275
| 1.09707
| 2.6124
| 83.15
| -0.235
| -0.0212
| 0.2138
| 1,193.6035
| 0.181844
| -387.097263
| -387.088337
| -387.087393
| -387.131515
| 33.957
|
CC1CC2(CCC2=O)C1
|
CC1CC2(CCC2=O)C1
| true
|
CC1CC2(CCC2C)C1
|
O=C1CCC12CCC2
| 124.183
| 35.072
| 1.7656
| 1
| 0
|
67,137
| 2.12637
| 1.87758
| 1.49939
| 4.4023
| 76.28
| -0.2369
| 0.0058
| 0.2426
| 998.6814
| 0.146772
| -401.914953
| -401.906545
| -401.905601
| -401.94773
| 31.623
|
CC12C3CN1C(=O)C23C
|
CC12C(=O)N3CC1C32C
| false
|
CC1C2CC3C1(C)C23C
|
O=C1C2C3CN1C32
| 123.155
| 31.715
| 0.237
| 1
| 0
|
38,032
| 3.5673
| 1.50563
| 1.21716
| 1.6051
| 80.06
| -0.2261
| 0.0093
| 0.2354
| 1,041.6878
| 0.162508
| -385.880529
| -385.873594
| -385.87265
| -385.911787
| 28.31
|
C1C2C=C3COCC3C12
|
C1=C2COCC2C2CC12
| false
|
C1CC2CC3CC3C2C1
|
C1=C2COCC2C2CC12
| 122.167
| 33.989
| 1.2089
| 1
| 0
|
28,129
| 5.2965
| 1.30073
| 1.04557
| 2.028
| 72.74
| -0.173
| 0.0176
| 0.1906
| 1,061.3639
| 0.10319
| -436.708123
| -436.70117
| -436.700226
| -436.739332
| 27.131
|
NC1=CC2=C(O1)C=CO2
|
Nc1cc2occc2o1
| false
|
CC1CC2CCCC2C1
|
c1cc2occc2o1
| 123.111
| 32.8924
| 1.608
| 3
| 1
|
69,404
| 3.10342
| 1.19181
| 1.14621
| 0.7791
| 86.79
| -0.2343
| 0.0126
| 0.2469
| 1,184.6802
| 0.158574
| -348.721029
| -348.712556
| -348.711612
| -348.753776
| 33.422
|
CC12CC1C(C=C2)C#C
|
C#CC1C=CC2(C)CC12
| false
|
CCC1CCC2(C)CC12
|
C1=CC2CC2C1
| 118.179
| 37.677
| 1.8318
| 0
| 0
|
109,754
| 2.63069
| 1.19731
| 1.11313
| 3.0569
| 74.03
| -0.2311
| -0.0226
| 0.2085
| 1,226.2215
| 0.156178
| -460.151632
| -460.141862
| -460.140918
| -460.186553
| 35.125
|
COC1C(O)C1C(C)=O
|
COC1C(O)C1C(C)=O
| true
|
CCC1C(C)C1C(C)C
|
C1CC1
| 130.143
| 30.9748
| -0.4189
| 3
| 1
|
87,990
| 2.59464
| 1.27805
| 1.22481
| 2.3859
| 79.17
| -0.2237
| 0.0663
| 0.29
| 1,184.9501
| 0.179584
| -424.196686
| -424.18686
| -424.185916
| -424.231004
| 36.991
|
CC1CC11OCC1(C)O
|
CC1CC12OCC2(C)O
| false
|
CC1CC12CCC2(C)C
|
C1CC2(CC2)O1
| 128.171
| 33.0878
| 0.5462
| 2
| 1
|
59,524
| 3.6071
| 0.99765
| 0.87601
| 1.3554
| 78.63
| -0.2442
| 0.072
| 0.3162
| 1,374.0883
| 0.18073
| -424.19115
| -424.181576
| -424.180632
| -424.225246
| 36.679
|
CC(O)C1CC2(O)CC12
|
CC(O)C1CC2(O)CC12
| true
|
CC(C)C1CC2(C)CC12
|
C1CC2CC12
| 128.171
| 32.8446
| 0.1381
| 2
| 2
|
45,058
| 2.54742
| 1.84232
| 1.27402
| 3.527
| 76.29
| -0.237
| 0.0274
| 0.2644
| 1,010.3201
| 0.149683
| -401.97021
| -401.962762
| -401.961818
| -402.001953
| 29.936
|
O=C1NC2CC2C11CC1
|
O=C1NC2CC2C12CC2
| false
|
CC1CC2CC2C12CC2
|
O=C1NC2CC2C12CC2
| 123.155
| 31.7047
| 0.2849
| 1
| 1
|
91,628
| 2.92309
| 1.68826
| 1.479
| 2.9861
| 76.55
| -0.2306
| 0.079
| 0.3096
| 981.3205
| 0.174402
| -403.127694
| -403.120658
| -403.119714
| -403.15877
| 29.521
|
CC1CC2OC1C1NC21
|
CC1CC2OC1C1NC21
| true
|
CC1CC2CC1C1CC21
|
C1CC2OC1C1NC21
| 125.171
| 33.1537
| 0.134
| 2
| 1
|
46,287
| 3.08949
| 1.3297
| 1.2298
| 2.4288
| 77.22
| -0.2377
| -0.0235
| 0.2142
| 1,086.4665
| 0.148248
| -401.952723
| -401.944845
| -401.943901
| -401.985616
| 30.161
|
O=C1CNC11CC=CC1
|
O=C1CNC12CC=CC2
| false
|
CC1CCC12CCCC2
|
O=C1CNC12CC=CC2
| 123.155
| 34.1147
| 0.2475
| 2
| 1
|
40,804
| 3.66809
| 1.088
| 0.92321
| 1.6405
| 83.6
| -0.2368
| 0.031
| 0.2678
| 1,310.0866
| 0.184463
| -387.085905
| -387.077713
| -387.076769
| -387.118913
| 31.891
|
C1OC1C1CCC=CC1
|
C1=CCC(C2CO2)CC1
| false
|
C1CCC(C2CC2)CC1
|
C1=CCC(C2CO2)CC1
| 124.183
| 36.221
| 1.7415
| 1
| 0
|
97,064
| 3.3978
| 1.20816
| 0.91931
| 2.4661
| 70.64
| -0.2585
| -0.0764
| 0.1821
| 1,230.8845
| 0.123026
| -475.037366
| -475.02851
| -475.027565
| -475.071654
| 31.18
|
CN=C1OCC(O)C1=O
|
CN=C1OCC(O)C1=O
| true
|
CCC1CCC(C)C1C
|
N=C1OCCC1=O
| 129.115
| 30.3248
| -1.0251
| 4
| 1
|
41,296
| 3.69945
| 1.74158
| 1.64
| 1.169
| 74.37
| -0.2209
| 0.0767
| 0.2976
| 881.736
| 0.150361
| -401.849847
| -401.843816
| -401.842872
| -401.879814
| 26.383
|
C1CC23CC4OC2C4N13
|
C1CC23CC4OC2C4N13
| true
|
C1CC23CC4CC2C4C13
|
C1CC23CC4OC2C4N13
| 123.155
| 31.12
| -0.0158
| 2
| 0
|
104,692
| 2.76128
| 1.41209
| 1.1426
| 1.2065
| 71.03
| -0.2322
| 0.0653
| 0.2975
| 1,120.5684
| 0.157738
| -460.088896
| -460.079802
| -460.078857
| -460.122773
| 33.506
|
COC1(CO)C2COC12
|
COC1(CO)C2COC21
| false
|
CCC1(CC)C2CCC21
|
C1OC2CC12
| 130.143
| 30.0558
| -0.6075
| 3
| 1
|
56,397
| 3.33394
| 0.71556
| 0.62638
| 0.7448
| 92.42
| -0.2334
| 0.0371
| 0.2706
| 1,821.3379
| 0.156857
| -348.679989
| -348.669924
| -348.668979
| -348.716797
| 36.25
|
CC(C#C)C#CC1CC1
|
C#CC(C)C#CC1CC1
| false
|
CCC(C)CCC1CC1
|
C1CC1
| 118.179
| 38.497
| 1.6691
| 0
| 0
|
121,051
| 3.49289
| 0.90112
| 0.85538
| 3.9835
| 77.81
| -0.2519
| 0.0325
| 0.2845
| 1,459.8389
| 0.170795
| -440.302649
| -440.293491
| -440.292547
| -440.337592
| 33.288
|
CCOC1COC(=N)C1
|
CCOC1COC(=N)C1
| true
|
CCCC1CCC(C)C1
|
N=C1CCCO1
| 129.159
| 33.7097
| 0.78907
| 3
| 1
|
62,168
| 2.02742
| 1.16137
| 0.89419
| 3.0642
| 70.11
| -0.2652
| 0.0044
| 0.2696
| 1,343.4076
| 0.145739
| -476.272588
| -476.262601
| -476.261657
| -476.308962
| 34.135
|
CC(COC=O)NC=O
|
CC(COC=O)NC=O
| true
|
CCCCC(C)CCC
| 131.131
| 30.6777
| -0.7061
| 3
| 1
|
|
53,619
| 4.55428
| 0.71218
| 0.64722
| 1.4445
| 88.13
| -0.2315
| 0.0632
| 0.2947
| 1,795.5216
| 0.181898
| -387.078838
| -387.068745
| -387.0678
| -387.117044
| 34.915
|
CC#CCC1CCCO1
|
CC#CCC1CCCO1
| true
|
CCCCC1CCCC1
|
C1CCOC1
| 124.183
| 37.041
| 1.5788
| 1
| 0
|
95,976
| 2.50335
| 1.39573
| 1.00744
| 3.761
| 82.99
| -0.2296
| 0.0366
| 0.2662
| 1,258.574
| 0.194786
| -404.407137
| -404.39759
| -404.396646
| -404.441494
| 35.482
|
CC1CCCN1C(C)=O
|
CC(=O)N1CCCC1C
| false
|
CC(C)C1CCCC1C
|
C1CCNC1
| 127.187
| 36.083
| 1.0172
| 1
| 0
|
15,758
| 6.52234
| 1.13153
| 1.03541
| 4.6803
| 61.78
| -0.2612
| -0.0422
| 0.219
| 1,089.6977
| 0.107516
| -415.877084
| -415.869368
| -415.868424
| -415.910012
| 26.609
|
O=CNC(=O)C1CN1
|
O=CNC(=O)C1CN1
| true
|
CCCC(C)C1CC1
|
C1CN1
| 114.104
| 25.9974
| -1.7692
| 3
| 2
|
72,159
| 2.56026
| 1.88314
| 1.77035
| 1.3048
| 79.89
| -0.2459
| 0.0772
| 0.3231
| 924.7971
| 0.187491
| -387.088623
| -387.082046
| -387.081102
| -387.118977
| 29.422
|
OC12CC3CC1CC3C2
|
OC12CC3CC1CC3C2
| true
|
CC12CC3CC1CC3C2
|
C1C2CC3CC2CC13
| 124.183
| 33.8878
| 1.1673
| 1
| 1
|
39,303
| 2.58717
| 2.06257
| 1.82027
| 1.1052
| 72.1
| -0.2392
| 0.0776
| 0.3168
| 869.424
| 0.163643
| -423.022246
| -423.015946
| -423.015001
| -423.052608
| 26.829
|
C1OC2C3CCC1C2O3
|
C1CC2OC3C1COC23
| false
|
C1CC2CCC3C1CC23
|
C1CC2OC3C1COC23
| 126.155
| 31.125
| 0.5626
| 2
| 0
|
86,658
| 2.95993
| 1.23887
| 0.96343
| 1.5941
| 78.07
| -0.2223
| -0.0109
| 0.2114
| 1,223.3263
| 0.147478
| -439.124558
| -439.115647
| -439.114703
| -439.158346
| 32.829
|
CC1=CC(O)CN1C=O
|
CC1=CC(O)CN1C=O
| true
|
CCC1CC(C)CC1C
|
C1=CNCC1
| 127.143
| 32.5338
| -0.2769
| 2
| 1
|
83,133
| 1.99587
| 1.79983
| 1.45446
| 2.9581
| 80.22
| -0.2495
| 0.0297
| 0.2792
| 1,054.5839
| 0.171571
| -403.169306
| -403.16056
| -403.159616
| -403.202264
| 33.412
|
CC1C2COC(=N)C12C
|
CC1C2COC(=N)C12C
| true
|
CC1CCC2C(C)C12C
|
N=C1OCC2CC12
| 125.171
| 34.4397
| 1.26607
| 2
| 1
|
69,181
| 2.20718
| 1.86168
| 1.26817
| 2.4518
| 74.3
| -0.2379
| -0.0093
| 0.2286
| 1,020.3788
| 0.134976
| -421.797969
| -421.789931
| -421.788987
| -421.830306
| 31.267
|
OC12CC1C(=O)C21CC1
|
O=C1C2CC2(O)C12CC2
| false
|
CC1C2CC2(C)C12CC2
|
O=C1C2CC2C12CC2
| 124.139
| 29.7308
| 0.1003
| 2
| 1
|
128,032
| 5.19113
| 0.91396
| 0.78088
| 2.8965
| 73.68
| -0.2346
| -0.0211
| 0.2135
| 1,403.9314
| 0.113225
| -450.121627
| -450.113474
| -450.11253
| -450.155146
| 28.775
|
CN=CNC1=NOC=N1
|
CN=CNc1ncon1
| false
|
CCCCC1CCCC1
|
c1ncon1
| 126.119
| 32.3367
| 0.1396
| 4
| 1
|
114,548
| 2.60987
| 1.35496
| 1.08472
| 1.6121
| 84.73
| -0.2374
| 0.0848
| 0.3222
| 1,241.7211
| 0.206188
| -388.287433
| -388.278508
| -388.277564
| -388.320647
| 35.271
|
CCC1CC2CC1(C)O2
|
CCC1CC2CC1(C)O2
| true
|
CCC1CC2CC1(C)C2
|
C1CC2CC1O2
| 126.199
| 36.293
| 1.9639
| 1
| 0
|
31,747
| 4.67855
| 0.93616
| 0.79043
| 2.9376
| 72.68
| -0.1864
| 0.0347
| 0.2211
| 1,406.3567
| 0.136178
| -455.168357
| -455.159198
| -455.158254
| -455.203078
| 32.282
|
COC1=CNC(CO)=N1
|
COc1c[nH]c(CO)n1
| false
|
CCC1CCC(CC)C1
|
c1c[nH]cn1
| 128.131
| 31.0625
| -0.0894
| 3
| 2
|
111,784
| 2.97731
| 1.18508
| 1.07243
| 2.2891
| 78.41
| -0.2351
| 0.0723
| 0.3074
| 1,230.8573
| 0.183364
| -424.194324
| -424.185664
| -424.18472
| -424.2277
| 33.399
|
CC1C2COC1C2CO
|
CC1C2COC1C2CO
| true
|
CCC1C2CCC1C2C
|
C1OC2CC1C2
| 128.171
| 32.9698
| 0.2596
| 2
| 1
|
28,213
| 4.67261
| 1.22139
| 0.99122
| 3.2925
| 80.91
| -0.1688
| 0.0353
| 0.2041
| 1,197.4212
| 0.151136
| -398.166122
| -398.158169
| -398.157225
| -398.198795
| 30.001
|
CC1=NC2=C(CCN2)N1
|
Cc1nc2c([nH]1)CCN2
| false
|
CC1CC2CCCC2C1
|
c1nc2c([nH]1)CCN2
| 123.159
| 35.5184
| 0.68612
| 2
| 2
|
56,101
| 4.14837
| 0.7932
| 0.67147
| 4.8274
| 69.73
| -0.2653
| -0.0595
| 0.2058
| 1,580.7127
| 0.109486
| -453.967081
| -453.957344
| -453.956399
| -454.004651
| 32.264
|
CC(=O)COC(=N)C#N
|
CC(=O)COC(=N)C#N
| true
|
CCC(C)CCC(C)C
| 126.115
| 29.9727
| 0.09285
| 4
| 1
|
|
64,273
| 2.71338
| 1.37556
| 1.23215
| 1.7362
| 84.02
| -0.2568
| 0.0752
| 0.332
| 1,160.3092
| 0.206653
| -388.301342
| -388.292619
| -388.291675
| -388.333986
| 35.31
|
CC1(C)CCC2OC2C1
|
CC1(C)CCC2OC2C1
| true
|
CC1(C)CCC2CC2C1
|
C1CCC2OC2C1
| 126.199
| 36.293
| 1.9639
| 1
| 0
|
1,130
| 4.07049
| 1.34846
| 1.28363
| 0.0889
| 77.99
| -0.2993
| 0.0791
| 0.3784
| 1,110.9484
| 0.216054
| -276.20592
| -276.196248
| -276.195304
| -276.240153
| 35.464
|
CC(C)CC(C)C
|
CC(C)CC(C)C
| true
|
CC(C)CC(C)C
| 100.205
| 34.293
| 2.6885
| 0
| 0
|
|
52,401
| 4.92924
| 0.66942
| 0.62696
| 3.0926
| 76.9
| -0.2462
| 0.0321
| 0.2783
| 1,773.9949
| 0.170889
| -440.292413
| -440.282734
| -440.28179
| -440.329199
| 33.465
|
O=CNCCC1CCO1
|
O=CNCCC1CCO1
| true
|
CCCCCC1CCC1
|
C1COC1
| 129.159
| 33.0407
| -0.0886
| 2
| 1
|
32,224
| 2.73063
| 1.47831
| 1.03847
| 3.1668
| 77.22
| -0.2443
| -0.0356
| 0.2087
| 1,146.3505
| 0.13739
| -418.06811
| -418.059914
| -418.05897
| -418.101167
| 30.537
|
CCC1=NC=NC=C1O
|
CCc1ncncc1O
| false
|
CCC1CCCCC1C
|
c1cncnc1
| 124.143
| 33.0748
| 0.7446
| 3
| 1
|
57,176
| 2.64579
| 1.33343
| 0.92182
| 4.8033
| 73.75
| -0.2581
| -0.0618
| 0.1963
| 1,239.9312
| 0.13382
| -455.184138
| -455.174408
| -455.173464
| -455.219463
| 33.748
|
CN(C(C)=O)C(=N)C=O
|
CC(=O)N(C)C(=N)C=O
| false
|
CCC(C)C(C)C(C)C
| 128.131
| 32.2347
| -0.35913
| 3
| 1
|
|
97,924
| 4.20107
| 0.64337
| 0.61913
| 2.6631
| 80.79
| -0.2507
| 0.0321
| 0.2828
| 1,837.7041
| 0.156231
| -422.97232
| -422.961982
| -422.961038
| -423.009676
| 36.175
|
CC1(CC#CCO)CO1
|
CC1(CC#CCO)CO1
| true
|
CCCCCC1(C)CC1
|
C1CO1
| 126.155
| 33.8358
| 0.1611
| 2
| 1
|
42,304
| 3.43789
| 1.22979
| 0.916
| 3.4524
| 82.95
| -0.2132
| -0.0323
| 0.1809
| 1,220.9586
| 0.124181
| -400.751259
| -400.742835
| -400.74189
| -400.784935
| 30.578
|
O=C(C#C)N1CCC=C1
|
C#CC(=O)N1C=CCC1
| false
|
CCC(C)C1CCCC1
|
C1=CNCC1
| 121.139
| 34.303
| 0.3656
| 1
| 0
|
24,548
| 3.99426
| 1.70056
| 1.19275
| 0.3848
| 80.23
| -0.2061
| -0.07
| 0.1361
| 948.8755
| 0.104542
| -399.593172
| -399.58714
| -399.586196
| -399.62341
| 24.421
|
O1C=NC=C2C=CC=C12
|
c1cc2cncoc-2c1
| false
|
C1CCC2CCCC2C1
|
c1cc2cncoc-2c1
| 119.123
| 33.125
| 1.7794
| 2
| 0
|
97,983
| 5.54375
| 0.43478
| 0.41937
| 4.135
| 90.36
| -0.2536
| 0.0265
| 0.2801
| 2,573.8195
| 0.169267
| -366.015062
| -366.004215
| -366.003271
| -366.054803
| 36.725
|
CCC#CCCCC#N
|
CCC#CCCCC#N
| true
|
CCCCCCCCC
| 121.183
| 37.531
| 2.09368
| 1
| 0
|
|
18,937
| 3.00014
| 3.00012
| 2.36572
| 0
| 76.22
| -0.2775
| 0.0974
| 0.3749
| 725.6712
| 0.18357
| -311.870807
| -311.865537
| -311.864593
| -311.899707
| 24.332
|
C1C2CC3CC2CC13
|
C1C2CC3CC2CC13
| true
|
C1C2CC3CC2CC13
|
C1C2CC3CC2CC13
| 108.184
| 32.428
| 2.0524
| 0
| 0
|
7,210
| 4.08744
| 1.07177
| 0.89544
| 4.3638
| 72.43
| -0.264
| -0.0605
| 0.2034
| 1,286.6438
| 0.12693
| -383.737045
| -383.727437
| -383.726493
| -383.773716
| 32.387
|
CC#CC(=O)C(C)O
|
CC#CC(=O)C(C)O
| true
|
CCCC(C)C(C)C
| 112.128
| 30.1378
| -0.0404
| 2
| 1
|
|
36,929
| 4.19811
| 0.88197
| 0.77628
| 1.5603
| 86.14
| -0.2362
| 0.0876
| 0.3238
| 1,547.3749
| 0.207014
| -388.288143
| -388.278972
| -388.278027
| -388.32363
| 34.119
|
C(C1CC1)C1CCCO1
|
C1COC(CC2CC2)C1
| false
|
C1CCC(CC2CC2)C1
|
C1COC(CC2CC2)C1
| 126.199
| 36.315
| 1.9655
| 1
| 0
|
43,468
| 2.57296
| 1.8139
| 1.27221
| 1.2568
| 74.98
| -0.2559
| -0.0119
| 0.244
| 991.9031
| 0.139997
| -418.053971
| -418.04707
| -418.046126
| -418.085216
| 27.88
|
N=C1NC(=O)C2CC1C2
|
N=C1NC(=O)C2CC1C2
| true
|
CC1CC(C)C2CC1C2
|
N=C1NC(=O)C2CC1C2
| 124.143
| 32.0834
| 0.11967
| 2
| 2
|
106,717
| 2.59501
| 1.51554
| 1.23669
| 1.4055
| 79.67
| -0.2325
| 0.0827
| 0.3152
| 1,115.0806
| 0.169662
| -403.07474
| -403.065867
| -403.064923
| -403.108181
| 33.612
|
COC12CC1(C)N1CC21
|
COC12CC1(C)N1CC12
| false
|
CCC12CC1(C)C1CC12
|
C1C2C1N1CC21
| 125.171
| 33.256
| 0.2318
| 2
| 0
|
86,735
| 3.88827
| 1.07387
| 0.88251
| 1.9061
| 75.94
| -0.2348
| -0.0042
| 0.2306
| 1,307.6331
| 0.149177
| -435.326501
| -435.317672
| -435.316728
| -435.360603
| 32.375
|
CC1CN(C=N1)C(N)=O
|
CC1CN(C(N)=O)C=N1
| false
|
CC1CCC(C(C)C)C1
|
C1=NCCN1
| 127.147
| 34.2434
| -0.2025
| 2
| 1
|
115,062
| 2.98075
| 1.22831
| 0.96759
| 0.3798
| 90.55
| -0.2207
| 0.0259
| 0.2466
| 1,312.8701
| 0.207665
| -351.165909
| -351.157199
| -351.156255
| -351.199173
| 34.529
|
CCC1CC=CC2CC12
|
CCC1CC=CC2CC21
| false
|
CCC1CCCC2CC12
|
C1=CC2CC2CC1
| 122.211
| 39.135
| 2.6086
| 0
| 0
|
81,893
| 3.24335
| 1.23353
| 1.05579
| 2.1406
| 74.25
| -0.251
| -0.041
| 0.21
| 1,167.4978
| 0.146832
| -439.054369
| -439.045636
| -439.044692
| -439.087685
| 32.545
|
CC1C2NC2(C=O)C1O
|
CC1C(O)C2(C=O)NC12
| false
|
CCC12CC1C(C)C2C
|
C1CC2NC12
| 127.143
| 30.8895
| -1.0935
| 3
| 2
|
42,468
| 4.61458
| 0.66349
| 0.60733
| 2.7295
| 83.53
| -0.2613
| -0.0548
| 0.2065
| 1,814.8547
| 0.156469
| -385.858302
| -385.848503
| -385.847559
| -385.894508
| 35.028
|
O=C(CCC1CC1)C#C
|
C#CC(=O)CCC1CC1
| false
|
CCC(C)CCC1CC1
|
C1CC1
| 122.167
| 35.798
| 1.3789
| 1
| 0
|
25,886
| 3.25213
| 1.0538
| 0.80449
| 7.1552
| 81.98
| -0.1787
| -0.0297
| 0.149
| 1,327.1205
| 0.110993
| -453.976034
| -453.966763
| -453.965819
| -454.009938
| 34.132
|
NC(=[NH2+])C1=COC([O-])=C1
|
NC(=[NH2+])c1coc([O-])c1
| false
|
CC1CCC(C(C)C)C1
|
c1ccoc1
| 126.115
| 28.3758
| -2.1824
| 2
| 2
|
4,270
| 4.13388
| 1.989
| 1.35416
| 5.8927
| 57.77
| -0.2651
| -0.0524
| 0.2127
| 835.9453
| 0.084112
| -414.714284
| -414.70749
| -414.706546
| -414.746188
| 23.673
|
CC1=NC(=O)N=CO1
|
Cc1nc(=O)nco1
| false
|
CC1CCCC(C)C1
|
O=c1ncocn1
| 112.088
| 25.305
| -0.26178
| 4
| 0
|
52,725
| 3.87227
| 0.6401
| 0.62192
| 3.5436
| 86.15
| -0.2436
| 0.0292
| 0.2728
| 1,871.9461
| 0.168575
| -403.157987
| -403.146829
| -403.145884
| -403.197224
| 37.583
|
CC#CC(C)CNC=O
|
CC#CC(C)CNC=O
| true
|
CCCCC(C)CCC
| 125.171
| 36.6807
| 0.3918
| 1
| 1
|
|
11,066
| 3.36881
| 2.28772
| 1.94148
| 1.388
| 66.54
| -0.2392
| 0.0854
| 0.3246
| 781.4091
| 0.155548
| -384.948547
| -384.941844
| -384.9409
| -384.978916
| 27.131
|
CC12COC(CO1)C2
|
CC12COC(CO1)C2
| true
|
CC12CCC(CC1)C2
|
C1OC2COC1C2
| 114.144
| 28.714
| 0.5642
| 2
| 0
|
13,946
| 3.44906
| 1.8553
| 1.49213
| 3.5408
| 60.42
| -0.2459
| 0.0548
| 0.3006
| 867.5243
| 0.129633
| -420.823407
| -420.815794
| -420.81485
| -420.855804
| 27.475
|
OC1COC11COC1
|
OC1COC12COC2
| false
|
CC1CCC12CCC2
|
C1CC2(COC2)O1
| 116.116
| 25.5088
| -0.8535
| 3
| 1
|
29,227
| 3.23045
| 1.45637
| 1.00382
| 6.3151
| 70.92
| -0.205
| -0.0328
| 0.1722
| 1,088.661
| 0.101016
| -470.036584
| -470.028126
| -470.027182
| -470.070162
| 30.81
|
NC1=NC(=N)OC=C1O
|
N=c1nc(N)c(O)co1
| false
|
CC1CCC(C)C(C)C1
|
N=c1nccco1
| 127.103
| 28.4349
| -0.55813
| 5
| 3
|
70,916
| 3.43384
| 1.48154
| 1.26425
| 0.2611
| 88.45
| -0.2317
| 0.0168
| 0.2485
| 1,078.5157
| 0.184315
| -349.8965
| -349.889068
| -349.888124
| -349.927708
| 31.492
|
CC12CC3(C1)C=CCC23
|
CC12CC3(C=CCC13)C2
| false
|
CC12CC3(CCCC13)C2
|
C1=CC23CC(C2)C3C1
| 120.195
| 37.021
| 2.3626
| 0
| 0
|
17,157
| 4.25345
| 2.03206
| 1.651
| 4.5716
| 62.71
| -0.2616
| -0.0121
| 0.2495
| 762.4169
| 0.095921
| -361.373347
| -361.367402
| -361.366458
| -361.403397
| 23.073
|
N#CC12OC3C1CC23
|
N#CC12OC3C1CC32
| false
|
CCC12CC3C1CC32
|
C1C2C3OC2C13
| 107.112
| 24.814
| 0.29728
| 2
| 0
|
40,495
| 4.07036
| 1.22941
| 1.15961
| 1.8438
| 82.08
| -0.2191
| 0.088
| 0.307
| 1,138.8782
| 0.172788
| -365.917088
| -365.909707
| -365.908763
| -365.949193
| 29.938
|
C1CC1C12CN3CC1C23
|
C1CC1C12CN3CC1C32
| false
|
C1CC1C12CC3CC1C32
|
C1CC1C12CN3CC1C32
| 121.183
| 34.008
| 0.7104
| 1
| 0
|
86,947
| 3.23481
| 0.9511
| 0.80867
| 2.9231
| 84.05
| -0.226
| -0.0224
| 0.2036
| 1,476.1304
| 0.191827
| -404.338963
| -404.328889
| -404.327944
| -404.37453
| 36.556
|
CC1CN(CC=O)C1C
|
CC1CN(CC=O)C1C
| true
|
CCCC1CC(C)C1C
|
C1CNC1
| 127.187
| 36.263
| 0.5255
| 2
| 0
|
102,382
| 1.71152
| 1.39506
| 1.21148
| 4.2528
| 79.09
| -0.2425
| 0.0275
| 0.27
| 1,246.0052
| 0.18053
| -420.403135
| -420.392102
| -420.391158
| -420.438991
| 39.168
|
CCC(CN)(OC)C#N
|
CCC(C#N)(CN)OC
| false
|
CCC(CC)(CC)CC
| 128.175
| 34.6984
| 0.26388
| 3
| 1
|
|
133,879
| 3.52243
| 2.18585
| 1.90252
| 1.4529
| 77.63
| -0.2229
| 0.0977
| 0.3206
| 796.9713
| 0.151939
| -364.733608
| -364.72822
| -364.727276
| -364.762857
| 24.82
|
C1C2C3C4C5CC13N2C45
|
C1C2C3C2N2C4CC12C34
| false
|
C1C2C3C2C2C4CC12C43
|
C1C2C3C2N2C4CC12C34
| 119.167
| 31.85
| 0.4612
| 1
| 0
|
64,998
| 3.68249
| 1.04345
| 0.87356
| 4.4845
| 73.69
| -0.2364
| -0.0142
| 0.2222
| 1,315.299
| 0.135303
| -455.155973
| -455.146928
| -455.145984
| -455.190238
| 33.103
|
OC1(CC1)C(=O)NC=N
|
N=CNC(=O)C1(O)CC1
| false
|
CCCC(C)C1(C)CC1
|
C1CC1
| 128.131
| 31.1102
| -0.76543
| 3
| 3
|
38,007
| 3.02011
| 2.27796
| 1.98295
| 0.5636
| 80.67
| -0.1963
| -0.0165
| 0.1798
| 796.9301
| 0.150924
| -364.699039
| -364.693321
| -364.692377
| -364.728595
| 25.53
|
C1C2C=C3CC4C3C2N14
|
C1=C2CC3C2C2C1CN32
| false
|
C1C2CC3C4CC1C4C23
|
C1=C2CC3C2C2C1CN32
| 119.167
| 33.962
| 0.6289
| 1
| 0
|
111,589
| 3.26904
| 1.34547
| 1.2371
| 1.9568
| 77.35
| -0.2034
| 0.0678
| 0.2712
| 1,086.352
| 0.172993
| -403.072357
| -403.064717
| -403.063773
| -403.104641
| 30.316
|
OCC1C2CN3CC1C23
|
OCC1C2CN3CC1C23
| true
|
CCC1C2CC3CC1C32
|
C1C2CN3CC1C23
| 125.171
| 32.9168
| -0.4613
| 2
| 1
|
56,173
| 3.6325
| 0.74609
| 0.72808
| 1.8163
| 75.86
| -0.2459
| 0.032
| 0.278
| 1,630.2346
| 0.168455
| -440.308078
| -440.297568
| -440.296624
| -440.345467
| 36.93
|
CC1(CCC(N)=O)CO1
|
CC1(CCC(N)=O)CO1
| true
|
CC(C)CCC1(C)CC1
|
C1CO1
| 129.159
| 32.7854
| 0.0408
| 2
| 1
|
90,694
| 3.76257
| 1.17572
| 1.07269
| 16.2157
| 72.61
| -0.1661
| -0.039
| 0.1271
| 1,136.7569
| 0.136917
| -455.038863
| -455.030717
| -455.029773
| -455.071881
| 30.662
|
[NH3+]C1CN2C1C2C([O-])=O
|
[NH3+]C1CN2C(C(=O)[O-])C12
| false
|
CC(C)C1C2CC(C)C21
|
C1CN2CC12
| 128.131
| 25.9651
| -3.5868
| 3
| 1
|
98,233
| 2.00346
| 0.85841
| 0.81887
| 0.1318
| 76.27
| -0.1856
| 0.044
| 0.2297
| 1,570.9575
| 0.155608
| -456.400055
| -456.388079
| -456.387135
| -456.440471
| 39.01
|
CNC(=[NH2+])C(C)C([O-])=O
|
CNC(=[NH2+])C(C)C(=O)[O-]
| false
|
CCC(C)C(C)C(C)C
| 130.147
| 30.1631
| -3.2506
| 2
| 2
|
|
12,482
| 3.15518
| 1.8499
| 1.29494
| 3.8603
| 71.58
| -0.2342
| 0.0357
| 0.2699
| 969.7581
| 0.168745
| -365.116724
| -365.109196
| -365.108252
| -365.148586
| 29.098
|
O=C1CCCCCN1
|
O=C1CCCCCN1
| true
|
CC1CCCCCC1
|
O=C1CCCCCN1
| 113.16
| 31.4777
| 0.6766
| 1
| 1
|
120,456
| 3.82443
| 0.81332
| 0.72139
| 2.1953
| 79.85
| -0.2465
| -0.0263
| 0.2202
| 1,625.5278
| 0.180444
| -424.237874
| -424.227686
| -424.226742
| -424.273672
| 36.471
|
CCCC1CC(O)C1=O
|
CCCC1CC(O)C1=O
| true
|
CCCC1CC(C)C1C
|
O=C1CCC1
| 128.171
| 34.0288
| 0.7364
| 2
| 1
|
63,278
| 2.08844
| 1.68365
| 1.28873
| 2.959
| 80.84
| -0.2512
| 0.0301
| 0.2813
| 1,106.1844
| 0.169305
| -403.152283
| -403.14311
| -403.142166
| -403.185688
| 35.148
|
CC1(C)OC(=N)C11CC1
|
CC1(C)OC(=N)C12CC2
| false
|
CC1CC(C)(C)C12CC2
|
N=C1OCC12CC2
| 125.171
| 34.5577
| 1.55267
| 2
| 1
|
1,695
| 3.71059
| 1.85443
| 1.34447
| 0.9884
| 71.29
| -0.2475
| 0.0839
| 0.3314
| 977.8871
| 0.192185
| -312.122262
| -312.112762
| -312.111818
| -312.156025
| 33.936
|
COC(C)C(C)C
|
COC(C)C(C)C
| true
|
CCC(C)C(C)C
| 102.177
| 31.309
| 1.6773
| 1
| 0
|
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