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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
91,273
| 3.06851
| 1.46294
| 1.20688
| 5.1492
| 67.48
| -0.2912
| 0.0415
| 0.3327
| 1,053.1815
| 0.137082
| -459.011054
| -459.003538
| -459.002594
| -459.04361
| 28.473
|
CC1CC2OC(=O)OC12
|
CC1CC2OC(=O)OC12
| true
|
CC1CC2CC(C)C2C1
|
O=C1OC2CCC2O1
| 128.127
| 28.923
| 0.9302
| 3
| 0
|
32,051
| 4.05783
| 1.22285
| 0.94529
| 5.8341
| 66.84
| -0.2636
| -0.0485
| 0.2151
| 1,160.1392
| 0.103031
| -470.078368
| -470.070742
| -470.069798
| -470.110994
| 27.211
|
COC1=NC=NC(=O)N1
|
COc1ncnc(=O)[nH]1
| false
|
CCC1CCCC(C)C1
|
O=c1ncnc[nH]1
| 127.103
| 29.2047
| -0.8265
| 4
| 1
|
128,417
| 3.71754
| 0.98446
| 0.91922
| 3.1978
| 74.4
| -0.226
| -0.0231
| 0.2029
| 1,350.7223
| 0.148816
| -431.425212
| -431.416008
| -431.415064
| -431.461995
| 31.467
|
CNCC1=NN(C)N=N1
|
CNCc1nnn(C)n1
| false
|
CCCC1CCC(C)C1
|
c1nn[nH]n1
| 127.151
| 31.5617
| -1.0705
| 5
| 1
|
95,852
| 2.36769
| 1.37608
| 1.10941
| 3.7424
| 78.88
| -0.2136
| 0.0266
| 0.2402
| 1,187.0696
| 0.173707
| -399.337645
| -399.329004
| -399.32806
| -399.370765
| 33.253
|
CC1CNCC(N1)C#N
|
CC1CNCC(C#N)N1
| false
|
CCC1CCCC(C)C1
|
C1CNCCN1
| 125.175
| 34.8684
| -0.54012
| 3
| 2
|
68,836
| 2.78053
| 1.43951
| 1.19305
| 1.7456
| 79.97
| -0.2326
| 0.0802
| 0.3128
| 1,133.3251
| 0.169082
| -403.097038
| -403.087987
| -403.087043
| -403.130281
| 34.661
|
CC12CC3(CN3)C1(C)O2
|
CC12CC3(CN3)C1(C)O2
| true
|
CC12CC3(CC3)C1(C)C2
|
C1NC12CC1OC12
| 125.171
| 33.2457
| 0.2797
| 2
| 1
|
131,206
| 3.20111
| 1.64632
| 1.10626
| 3.8584
| 67.74
| -0.1969
| 0.0299
| 0.2268
| 1,025.5698
| 0.115094
| -453.940904
| -453.933443
| -453.932499
| -453.973169
| 27.322
|
OC1=C2OCCN2N=C1
|
Oc1cnn2c1OCC2
| false
|
CC1CCC2CCCC12
|
c1cc2n(n1)CCO2
| 126.115
| 29.3868
| -0.0189
| 4
| 1
|
87,677
| 3.23308
| 1.08303
| 0.97739
| 1.479
| 86.7
| -0.2177
| 0.0855
| 0.3033
| 1,363.802
| 0.202994
| -388.278767
| -388.268788
| -388.267844
| -388.313424
| 38.306
|
CC1CC11CC(C)(C)O1
|
CC1CC12CC(C)(C)O2
| false
|
CC1CC12CC(C)(C)C2
|
C1CC2(CC2)O1
| 126.199
| 36.293
| 1.9639
| 1
| 0
|
85,822
| 2.62099
| 1.30625
| 1.09177
| 2.8007
| 76.29
| -0.2668
| 0.0203
| 0.2871
| 1,181.9506
| 0.158621
| -419.206179
| -419.1966
| -419.195656
| -419.240115
| 35.902
|
CC1CC(N)(C#N)C1O
|
CC1CC(N)(C#N)C1O
| true
|
CCC1(C)CC(C)C1C
|
C1CCC1
| 126.159
| 32.3192
| -0.39182
| 3
| 2
|
1,679
| 3.85102
| 2.16158
| 1.53733
| 3.5809
| 61.53
| -0.2284
| 0.0631
| 0.2915
| 835.258
| 0.148116
| -343.07653
| -343.067896
| -343.066952
| -343.109942
| 30.029
|
CCN(C)C(N)=O
|
CCN(C)C(N)=O
| true
|
CCC(C)C(C)C
| 102.137
| 27.8874
| 0.0168
| 1
| 1
|
|
8,968
| 5.93583
| 0.91189
| 0.79815
| 1.0726
| 60.57
| -0.3186
| -0.1068
| 0.2117
| 1,277.8943
| 0.082309
| -377.555034
| -377.546907
| -377.545963
| -377.588779
| 26.813
|
O=C(CCC#N)C#N
|
N#CCCC(=O)C#N
| false
|
CCCCC(C)CC
| 108.1
| 25.467
| 0.38286
| 3
| 0
|
|
38,587
| 3.63638
| 1.64603
| 1.48718
| 1.5692
| 78.59
| -0.2277
| 0.0662
| 0.2939
| 938.7312
| 0.163137
| -381.936386
| -381.930103
| -381.929159
| -381.966604
| 27.408
|
C1C2N1CC1N3CC21C3
|
C1C2N1CC1N3CC21C3
| true
|
C1C2CC3C4CC3(C4)C12
|
C1C2N1CC1N3CC21C3
| 122.171
| 33.155
| -0.6316
| 2
| 0
|
36,519
| 3.75771
| 0.92673
| 0.7876
| 0.898
| 84.4
| -0.2473
| 0.0518
| 0.2992
| 1,458.5587
| 0.183237
| -387.070899
| -387.06207
| -387.061126
| -387.104494
| 34.166
|
C#CCC1CCOCC1
|
C#CCC1CCOCC1
| true
|
CCCC1CCCCC1
|
C1CCOCC1
| 124.183
| 36.993
| 1.4363
| 1
| 0
|
18,323
| 3.16383
| 2.18627
| 1.54362
| 2.9172
| 70.49
| -0.2316
| -0.0156
| 0.216
| 860.8032
| 0.155638
| -347.829227
| -347.822261
| -347.821317
| -347.860972
| 26.938
|
O=C1CCC2CCC12
|
O=C1CCC2CCC12
| true
|
CC1CCC2CCC12
|
O=C1CCC2CCC12
| 110.156
| 30.455
| 1.3755
| 1
| 0
|
99,907
| 2.31616
| 1.3304
| 1.06298
| 4.2316
| 75.72
| -0.253
| 0.0267
| 0.2797
| 1,212.7207
| 0.157632
| -419.17997
| -419.170112
| -419.169168
| -419.214793
| 35.558
|
CNC(C)(C#N)C1CO1
|
CNC(C)(C#N)C1CO1
| true
|
CCC(C)(CC)C1CC1
|
C1CO1
| 126.159
| 32.8177
| -0.11312
| 3
| 1
|
36,269
| 4.66485
| 0.99234
| 0.93091
| 1.5574
| 82.26
| -0.2183
| 0.0482
| 0.2666
| 1,286.0434
| 0.146279
| -364.665347
| -364.657268
| -364.656324
| -364.698259
| 31.792
|
C#CCN1C2C3CC3C12
|
C#CCN1C2C3CC3C21
| false
|
CCCC1C2C3CC3C12
|
C1C2C1C1NC21
| 119.167
| 34.712
| 0.3221
| 1
| 0
|
38,971
| 2.79406
| 1.60033
| 1.18261
| 0.3424
| 89.18
| -0.2418
| 0.0926
| 0.3344
| 1,130.8603
| 0.209487
| -351.152874
| -351.145286
| -351.144342
| -351.184524
| 31.989
|
C1C2CC3CCCCC123
|
C1CCC23CC2CC3C1
| false
|
C1CCC23CC2CC3C1
|
C1CCC23CC2CC3C1
| 122.211
| 37.115
| 2.5866
| 0
| 0
|
87,230
| 4.05192
| 0.75471
| 0.71413
| 4.4542
| 84.66
| -0.2433
| 0.0271
| 0.2704
| 1,643.6723
| 0.181033
| -383.264842
| -383.254585
| -383.253641
| -383.300394
| 37.339
|
CC1CC1(C)NCC#N
|
CC1CC1(C)NCC#N
| true
|
CCCCC1(C)CC1C
|
C1CC1
| 124.187
| 35.8017
| 0.89808
| 2
| 1
|
121,505
| 3.56412
| 0.59286
| 0.5294
| 3.0478
| 81.82
| -0.2678
| -0.003
| 0.2647
| 2,080.3086
| 0.156985
| -419.211134
| -419.20073
| -419.199785
| -419.248733
| 35.216
|
CCCN=COCC#N
|
CCCN=COCC#N
| true
|
CCCCCCCCC
| 126.159
| 35.215
| 0.96488
| 3
| 0
|
|
5,718
| 4.92758
| 2.04078
| 1.47536
| 2.0987
| 62.88
| -0.2061
| 0.02
| 0.2261
| 797.6458
| 0.110086
| -382.554776
| -382.548852
| -382.547908
| -382.58489
| 22.949
|
C1CC2=COC=C2O1
|
c1occ2c1CCO2
| false
|
C1CC2CCCC2C1
|
c1occ2c1CCO2
| 110.112
| 27.907
| 1.2145
| 2
| 0
|
13,548
| 2.7937
| 1.8523
| 1.27023
| 4.5009
| 65.02
| -0.2665
| 0.0194
| 0.2859
| 966.8279
| 0.129668
| -379.899487
| -379.890839
| -379.889895
| -379.93331
| 30.489
|
CC1OC1C(N)C#N
|
CC1OC1C(N)C#N
| true
|
CCC(C)C1CC1C
|
C1CO1
| 112.132
| 27.9234
| -0.37542
| 3
| 1
|
91,717
| 2.64853
| 1.65592
| 1.49736
| 2.7237
| 71.12
| -0.2637
| 0.0225
| 0.2861
| 976.6646
| 0.150154
| -439.11223
| -439.104963
| -439.104018
| -439.143847
| 28.963
|
CC1CC2OC1OC2=N
|
CC1CC2OC1OC2=N
| true
|
CC1CC2CC1CC2C
|
N=C1OC2CCC1O2
| 127.143
| 31.2537
| 0.74497
| 3
| 1
|
56,277
| 2.95959
| 1.00493
| 0.82538
| 6.9967
| 75.7
| -0.2393
| 0.0386
| 0.2779
| 1,408.673
| 0.171221
| -440.29781
| -440.288654
| -440.287709
| -440.332847
| 33.551
|
[O-]C(=O)CCCC1C[NH2+]1
|
O=C([O-])CCCC1C[NH2+]1
| false
|
CC(C)CCCC1CC1
|
C1C[NH2+]1
| 129.159
| 29.4384
| -2.1478
| 2
| 1
|
12,708
| 2.84587
| 2.16202
| 1.66574
| 2.7855
| 71.67
| -0.2333
| -0.0161
| 0.2172
| 864.2647
| 0.153142
| -347.805974
| -347.798227
| -347.797283
| -347.838128
| 29.276
|
CC12CCC1CC2=O
|
CC12CCC1CC2=O
| true
|
CC1CC2CCC12C
|
O=C1CC2CCC12
| 110.156
| 30.455
| 1.3755
| 1
| 0
|
113,813
| 3.75026
| 0.7833
| 0.70166
| 0.0555
| 94.76
| -0.2393
| 0.0884
| 0.3277
| 1,749.9871
| 0.228199
| -352.337508
| -352.327093
| -352.326148
| -352.373729
| 38.98
|
CCC1CC1C1CC1C
|
CCC1CC1C1CC1C
| true
|
CCC1CC1C1CC1C
|
C1CC1C1CC1
| 124.227
| 39.159
| 2.6885
| 0
| 0
|
15,979
| 3.55453
| 1.68849
| 1.28163
| 4.2301
| 71.07
| -0.2271
| 0.0254
| 0.2524
| 964.1157
| 0.142148
| -363.855644
| -363.847907
| -363.846963
| -363.88847
| 28.164
|
O=CN1CCC11CC1
|
O=CN1CCC12CC2
| false
|
CCC1CCC12CC2
|
C1CC2(CC2)N1
| 111.144
| 29.352
| 0.3811
| 1
| 0
|
119,293
| 2.16675
| 1.24759
| 0.93279
| 5.5405
| 80.34
| -0.2348
| 0.023
| 0.2578
| 1,343.5102
| 0.171328
| -399.301027
| -399.291392
| -399.290447
| -399.335953
| 34.828
|
CNCC1(CCN1)C#N
|
CNCC1(C#N)CCN1
| false
|
CCCC1(CC)CCC1
|
C1CNC1
| 125.175
| 34.8904
| -0.53852
| 3
| 2
|
2,509
| 3.44081
| 2.31779
| 1.45016
| 3.0851
| 56.84
| -0.2904
| -0.015
| 0.2754
| 797.411
| 0.087497
| -323.326298
| -323.318647
| -323.317702
| -323.35819
| 26.004
|
COC(C#C)C#N
|
C#CC(C#N)OC
| false
|
CCC(CC)CC
| 95.101
| 25.243
| 0.15818
| 2
| 0
|
|
114,159
| 4.86416
| 0.93338
| 0.87993
| 2.1199
| 80.27
| -0.2415
| 0.0115
| 0.253
| 1,330.9835
| 0.146517
| -401.859908
| -401.851147
| -401.850203
| -401.89334
| 33.363
|
OCC1CC2(CN12)C#C
|
C#CC12CC(CO)N1C2
| false
|
CCC1CC2(CC)CC12
|
C1CN2CC12
| 123.155
| 33.7608
| -0.5614
| 2
| 1
|
101,584
| 3.48525
| 0.80162
| 0.69496
| 2.5839
| 81.22
| -0.2568
| 0.0214
| 0.2782
| 1,698.6213
| 0.192366
| -441.495574
| -441.484809
| -441.483865
| -441.532071
| 38.679
|
CCC(O)CC(=N)OC
|
CCC(O)CC(=N)OC
| true
|
CCC(C)CC(C)CC
| 131.175
| 35.6505
| 0.77107
| 3
| 2
|
|
45,945
| 2.27692
| 1.97164
| 1.15883
| 1.6643
| 70.61
| -0.2471
| -0.0343
| 0.2129
| 1,021.2376
| 0.125082
| -437.94429
| -437.936394
| -437.93545
| -437.976934
| 29.51
|
O=C1CNC(=O)C11CC1
|
O=C1CNC(=O)C12CC2
| false
|
CC1CCC(C)C12CC2
|
O=C1CNC(=O)C12CC2
| 125.127
| 29.6837
| -0.5345
| 2
| 1
|
113,202
| 2.62065
| 1.07082
| 0.96093
| 1.1367
| 82.19
| -0.2352
| 0.0678
| 0.303
| 1,382.8565
| 0.202399
| -425.403525
| -425.392525
| -425.391581
| -425.43931
| 40.33
|
COC1CC1(C)C(C)O
|
COC1CC1(C)C(C)O
| true
|
CCC1CC1(C)C(C)C
|
C1CC1
| 130.187
| 35.2018
| 0.7922
| 2
| 1
|
66,900
| 2.55658
| 2.0111
| 1.55162
| 3.5004
| 68.77
| -0.249
| -0.0405
| 0.2085
| 888.6642
| 0.113255
| -416.790218
| -416.783251
| -416.782306
| -416.821459
| 27.138
|
CC12C3N=CN1C(=O)C23
|
CC12C3N=CN1C(=O)C32
| false
|
CC1C2CCC3C1C23C
|
O=C1C2C3N=CN1C32
| 122.127
| 31.021
| -0.3724
| 2
| 0
|
24,285
| 3.95472
| 1.5295
| 1.19726
| 1.6781
| 78.96
| -0.198
| 0.044
| 0.2419
| 1,011.2561
| 0.140561
| -380.881586
| -380.875027
| -380.874083
| -380.91223
| 27.386
|
C1C2NC2C2=CNC=C12
|
c1[nH]cc2c1CC1NC21
| false
|
C1CC2CC3CC3C2C1
|
c1[nH]cc2c1CC1NC21
| 120.155
| 34.1614
| 0.5837
| 1
| 2
|
86,001
| 1.92672
| 1.47074
| 1.36589
| 1.5168
| 78.36
| -0.2462
| -0.0342
| 0.2121
| 1,142.0491
| 0.179637
| -424.229999
| -424.22001
| -424.219066
| -424.264424
| 37.364
|
CC1CC(O)(C=O)C1C
|
CC1CC(O)(C=O)C1C
| true
|
CCC1(C)CC(C)C1C
|
C1CCC1
| 128.171
| 33.9588
| 0.5923
| 2
| 1
|
82,212
| 2.51877
| 1.84748
| 1.35746
| 3.1902
| 73.49
| -0.2574
| 0.0602
| 0.3176
| 1,006.6849
| 0.15838
| -423.000299
| -422.99217
| -422.991226
| -423.032499
| 31.824
|
CC1C2OC2C2OC12C
|
CC1C2OC2C2OC12C
| true
|
CC1C2CC2C2CC12C
|
C1C2OC2C2OC12
| 126.155
| 31.103
| 0.561
| 2
| 0
|
26,044
| 3.28906
| 1.14004
| 1.06315
| 3.085
| 72.35
| -0.239
| -0.0091
| 0.2298
| 1,161.2916
| 0.11419
| -416.834888
| -416.826817
| -416.825873
| -416.86828
| 29.323
|
NC(C#N)C1=CC=CO1
|
N#CC(N)c1ccco1
| false
|
CCC(C)C1CCCC1
|
c1ccoc1
| 122.127
| 31.2494
| 0.80298
| 3
| 1
|
131,806
| 6.16294
| 0.65204
| 0.59618
| 4.0462
| 70.21
| -0.2674
| -0.0357
| 0.2318
| 1,756.8348
| 0.134985
| -455.117126
| -455.108176
| -455.107232
| -455.15258
| 31.079
|
OCCCC1=CON=N1
|
OCCCc1conn1
| false
|
CCCCC1CCCC1
|
c1conn1
| 128.131
| 29.7048
| -0.0055
| 4
| 1
|
131,828
| 4.77371
| 0.83248
| 0.74557
| 1.7839
| 67.19
| -0.234
| 0.0086
| 0.2426
| 1,460.9642
| 0.125771
| -471.222937
| -471.214442
| -471.213498
| -471.257071
| 30.329
|
OCCN1C=NC(O)=N1
|
OCCn1cnc(O)n1
| false
|
CCCC1CCC(C)C1
|
c1nc[nH]n1
| 129.119
| 28.7726
| -1.024
| 5
| 2
|
9,745
| 3.52422
| 1.68639
| 1.55296
| 0.5348
| 63.56
| -0.2512
| 0.0183
| 0.2695
| 889.7035
| 0.142359
| -401.016134
| -401.008238
| -401.007294
| -401.04849
| 29.216
|
CC1(CO)CN=CO1
|
CC1(CO)CN=CO1
| true
|
CCC1(C)CCCC1
|
C1=NCCO1
| 115.132
| 29.9348
| -0.2041
| 3
| 1
|
83,647
| 2.38594
| 1.72104
| 1.26769
| 2.1095
| 74.41
| -0.24
| 0.0544
| 0.2944
| 1,051.9919
| 0.158752
| -422.965309
| -422.957198
| -422.956254
| -422.998131
| 31.033
|
CC1C2COC2C11CO1
|
CC1C2COC2C12CO2
| false
|
CC1C2CCC2C12CC2
|
C1OC2C1CC21CO1
| 126.155
| 31.077
| 0.4201
| 2
| 0
|
119,131
| 2.41442
| 1.12809
| 0.87428
| 2.703
| 75.62
| -0.2452
| 0.0292
| 0.2743
| 1,360.4818
| 0.170207
| -440.303347
| -440.293425
| -440.292481
| -440.338436
| 36.734
|
NC(=O)C1(CCO)CC1
|
NC(=O)C1(CCO)CC1
| true
|
CCCC1(C(C)C)CC1
|
C1CC1
| 129.159
| 32.5642
| -0.3657
| 2
| 2
|
32,165
| 3.79478
| 1.14595
| 0.88537
| 1.892
| 75.32
| -0.2213
| -0.0227
| 0.1986
| 1,248.8531
| 0.126194
| -434.129794
| -434.12149
| -434.120546
| -434.163052
| 30.733
|
NC1=NC(CO)=CC=N1
|
Nc1nccc(CO)n1
| false
|
CCC1CCCC(C)C1
|
c1cncnc1
| 125.131
| 32.3672
| -0.4489
| 4
| 2
|
37,987
| 3.03371
| 1.80338
| 1.35396
| 1.2923
| 71.62
| -0.2453
| 0.0777
| 0.323
| 954.2891
| 0.150848
| -438.998505
| -438.99189
| -438.990946
| -439.029382
| 27.228
|
C1COC2C3NC2C3O1
|
C1COC2C3NC2C3O1
| true
|
C1CCC2C3CC2C3C1
|
C1COC2C3NC2C3O1
| 127.143
| 30.1917
| -0.8756
| 3
| 1
|
72,319
| 2.58983
| 1.74139
| 1.12067
| 3.2431
| 79.43
| -0.1821
| -0.0521
| 0.13
| 1,022.0651
| 0.112181
| -453.892695
| -453.884725
| -453.883781
| -453.924558
| 31.308
|
OC12CN=C3NC1C23O
|
OC12CN=C3NC1C32O
| false
|
CC12CCC3CC1C32C
|
C1N=C2NC3C1C23
| 126.115
| 29.1253
| -2.1539
| 4
| 3
|
78,682
| 3.3049
| 1.42974
| 1.13583
| 3.1339
| 66.01
| -0.2412
| 0.003
| 0.2442
| 1,031.7077
| 0.111192
| -457.697669
| -457.68984
| -457.688896
| -457.72993
| 29.593
|
OC1C2C3C1C2(O)C3=O
|
O=C1C2C3C(O)C2C13O
| false
|
CC1C2C3C(C)C2(C)C13
|
O=C1C2C3CC2C13
| 126.111
| 26.4336
| -1.4631
| 3
| 2
|
94,499
| 4.39888
| 0.76357
| 0.69156
| 5.8663
| 81.28
| -0.2612
| -0.0487
| 0.2125
| 1,556.2912
| 0.112827
| -416.758985
| -416.750386
| -416.749442
| -416.793158
| 30.693
|
OC1CNC1C#CC#N
|
N#CC#CC1NCC1O
| false
|
CCCCC1CCC1C
|
C1CNC1
| 122.127
| 31.1865
| -1.15392
| 3
| 2
|
41,839
| 2.85631
| 2.01093
| 1.71777
| 1.8833
| 71.84
| -0.2511
| 0.0767
| 0.3278
| 877.0445
| 0.16426
| -423.055914
| -423.049708
| -423.048764
| -423.086441
| 26.353
|
C1CC2OC3CC1C2O3
|
C1CC2OC3CC1C2O3
| true
|
C1CC2CC3CC1C2C3
|
C1CC2OC3CC1C2O3
| 126.155
| 30.875
| 0.9102
| 2
| 0
|
76,564
| 2.80286
| 1.19811
| 1.17009
| 1.3073
| 85.66
| -0.2142
| 0.0301
| 0.2444
| 1,209.7319
| 0.18256
| -387.088264
| -387.079178
| -387.078234
| -387.122058
| 34.709
|
CC1C(O)C11CCC=C1
|
CC1C(O)C12C=CCC2
| false
|
CC1C(C)C12CCCC2
|
C1=CC2(CC1)CC2
| 124.183
| 35.9778
| 1.3334
| 1
| 1
|
81,059
| 2.59439
| 1.43669
| 1.26269
| 3.2106
| 69.38
| -0.2435
| 0.016
| 0.2596
| 1,054.7071
| 0.136963
| -455.106124
| -455.097973
| -455.097029
| -455.139094
| 31.43
|
NC(=O)C12CC(N1)C2O
|
NC(=O)C12CC(N1)C2O
| true
|
CC(C)C12CC(C1)C2C
|
C1C2CC1N2
| 128.131
| 29.4729
| -2.0531
| 3
| 3
|
78,264
| 3.25258
| 1.19644
| 1.04609
| 1.2824
| 87.8
| -0.1911
| 0.0815
| 0.2726
| 1,281.3478
| 0.192367
| -367.130182
| -367.120968
| -367.120024
| -367.163242
| 36.219
|
CC1C2C1C1(C)C2N1C
|
CC1C2C1C1(C)C2N1C
| true
|
CC1C2C1C1(C)C(C)C21
|
C1C2C1C1NC21
| 123.199
| 36.1
| 0.9548
| 1
| 0
|
38,458
| 3.95412
| 1.30659
| 1.21596
| 1.114
| 66.98
| -0.2512
| 0.0764
| 0.3276
| 1,041.2907
| 0.136328
| -458.913304
| -458.905966
| -458.905022
| -458.945899
| 27.868
|
C1C2OC2C11COCO1
|
C1OCC2(CC3OC32)O1
| false
|
C1CCC2(C1)CC1CC12
|
C1OCC2(CC3OC32)O1
| 128.127
| 27.913
| -0.0994
| 3
| 0
|
22,167
| 5.30737
| 0.5036
| 0.48709
| 1.117
| 84.18
| -0.2402
| 0.0162
| 0.2564
| 2,281.7722
| 0.190552
| -441.440803
| -441.429311
| -441.428367
| -441.479225
| 39.273
|
COCCCC(C)=NO
|
COCCCC(C)=NO
| true
|
CCCCCC(C)CC
| 131.175
| 36.0055
| 1.2631
| 3
| 1
|
|
120,291
| 3.1823
| 0.97421
| 0.93544
| 1.2758
| 83.12
| -0.224
| 0.0218
| 0.2457
| 1,368.5233
| 0.183485
| -387.080499
| -387.071742
| -387.070798
| -387.11457
| 33.349
|
OCCC1C2CC=CC12
|
OCCC1C2C=CCC21
| false
|
CCCC1C2CCCC12
|
C1=CC2CC2C1
| 124.183
| 35.9298
| 1.1909
| 1
| 1
|
64,483
| 2.46713
| 1.42233
| 1.18289
| 1.6016
| 81.72
| -0.2446
| 0.0746
| 0.3193
| 1,185.9393
| 0.205983
| -425.423334
| -425.414026
| -425.413082
| -425.456739
| 36.198
|
CC1(C)COCCOC1
|
CC1(C)COCCOC1
| true
|
CC1(C)CCCCCC1
|
C1COCCOC1
| 130.187
| 35.419
| 1.0594
| 2
| 0
|
21,195
| 7.20267
| 1.33995
| 1.13944
| 4.696
| 56.89
| -0.2279
| 0.0198
| 0.2477
| 982.8719
| 0.096394
| -431.925215
| -431.917781
| -431.916837
| -431.95718
| 26.195
|
CNC1=NC(O)=NO1
|
CNc1nc(O)no1
| false
|
CCC1CCC(C)C1
|
c1ncon1
| 115.092
| 25.5095
| -0.1831
| 5
| 2
|
25,725
| 2.82631
| 1.59558
| 1.0263
| 3.4183
| 67.7
| -0.2418
| -0.0609
| 0.1808
| 1,076.8402
| 0.100916
| -473.887631
| -473.879782
| -473.878838
| -473.920889
| 27.901
|
CC(=O)C1=C(O)N=CO1
|
CC(=O)c1ocnc1O
| false
|
CC(C)C1CCCC1C
|
c1cocn1
| 127.099
| 28.1723
| 0.5828
| 4
| 1
|
106,235
| 2.61334
| 1.45846
| 1.24808
| 1.2669
| 76.32
| -0.2239
| 0.0063
| 0.2302
| 1,097.847
| 0.158532
| -423.001082
| -422.992471
| -422.991527
| -423.034048
| 33.013
|
COC12C=CCC1C2O
|
COC12C=CCC1C2O
| true
|
CCC12CCCC1C2C
|
C1=CC2CC2C1
| 126.155
| 32.9938
| 0.3222
| 2
| 1
|
49,995
| 3.39207
| 1.09813
| 1.02362
| 3.7971
| 78.31
| -0.2405
| -0.0225
| 0.2181
| 1,217.5155
| 0.147391
| -401.897978
| -401.890049
| -401.889105
| -401.930757
| 30.515
|
O=CC1NC11CC2CC12
|
O=CC1NC12CC1CC12
| false
|
CCC1CC12CC1CC12
|
C1C2CC3(CN3)C12
| 123.155
| 31.9327
| -0.0643
| 2
| 1
|
80,421
| 2.363
| 1.6999
| 1.24777
| 1.2968
| 84.77
| -0.2544
| 0.0695
| 0.3239
| 1,116.1716
| 0.206453
| -388.290094
| -388.281172
| -388.280228
| -388.322776
| 36.032
|
CC1C(O)C2CC1(C)C2
|
CC1C(O)C2CC1(C)C2
| true
|
CC1C2CC(C)(C2)C1C
|
C1CC2CC1C2
| 126.199
| 36.0018
| 1.4133
| 1
| 1
|
131,607
| 4.28012
| 0.93669
| 0.90364
| 1.4597
| 64.29
| -0.2733
| -0.0529
| 0.2204
| 1,274.0271
| 0.111648
| -491.046095
| -491.037721
| -491.036777
| -491.079987
| 30.04
|
OCC(O)C1=CN=NO1
|
OCC(O)c1cnno1
| false
|
CCC(C)C1CCCC1
|
c1conn1
| 130.103
| 26.3436
| -0.9047
| 5
| 2
|
96,355
| 2.0939
| 1.65362
| 1.19783
| 1.8905
| 81.33
| -0.2435
| 0.0726
| 0.3161
| 1,162.9092
| 0.205391
| -425.44709
| -425.437555
| -425.436611
| -425.480398
| 37.643
|
CC1OCCCC1(C)O
|
CC1OCCCC1(C)O
| true
|
CC1CCCCC1(C)C
|
C1CCOCC1
| 130.187
| 35.2718
| 0.9363
| 2
| 1
|
28,630
| 5.38615
| 1.05179
| 0.87996
| 0.9582
| 70.83
| -0.2661
| -0.0731
| 0.193
| 1,196.9822
| 0.091287
| -452.822369
| -452.815361
| -452.814417
| -452.85418
| 25.732
|
OC1=NC=C(C=O)C=N1
|
O=Cc1cnc(O)nc1
| false
|
CCC1CCC(C)CC1
|
c1cncnc1
| 124.099
| 29.0843
| -0.0053
| 4
| 1
|
49,355
| 1.85343
| 1.50259
| 1.11824
| 5.567
| 68.34
| -0.285
| -0.0647
| 0.2203
| 1,106.8643
| 0.088032
| -415.619665
| -415.611265
| -415.610321
| -415.653504
| 28.974
|
O=CC1C(C#N)C1C#N
|
N#CC1C(C#N)C1C=O
| false
|
CCC1C(CC)C1CC
|
C1CC1
| 120.111
| 27.76
| 0.09466
| 3
| 0
|
27,811
| 2.0248
| 1.81284
| 0.96791
| 2.2655
| 81.98
| -0.2262
| -0.0436
| 0.1826
| 1,202.5692
| 0.135638
| -418.067114
| -418.058542
| -418.057598
| -418.10036
| 31.636
|
CC1=CC(=N)OC(C)=N1
|
Cc1cc(=N)oc(C)n1
| false
|
CC1CC(C)CC(C)C1
|
N=c1ccnco1
| 124.143
| 31.8317
| 0.77091
| 3
| 1
|
121,875
| 3.58297
| 0.64952
| 0.57998
| 2.817
| 83.88
| -0.2633
| -0.025
| 0.2383
| 1,984.4719
| 0.202442
| -425.460148
| -425.448846
| -425.447901
| -425.497696
| 39.878
|
CCCCC(O)C(C)=O
|
CCCCC(O)C(C)=O
| true
|
CCCCC(C)C(C)C
| 130.187
| 36.2128
| 1.1265
| 2
| 1
|
|
15,932
| 3.39425
| 1.98073
| 1.5625
| 2.7213
| 64.95
| -0.2453
| -0.0392
| 0.2062
| 844.3931
| 0.129982
| -383.712962
| -383.705765
| -383.704821
| -383.744739
| 26.497
|
O=CC12CCC1CO2
|
O=CC12CCC1CO2
| true
|
CCC12CCC1CC2
|
C1CC2OCC12
| 112.128
| 27.471
| 0.3643
| 2
| 0
|
101,326
| 2.96085
| 0.78084
| 0.7473
| 2.0865
| 82.42
| -0.261
| 0.0751
| 0.3362
| 1,681.4346
| 0.203465
| -425.408829
| -425.397959
| -425.397015
| -425.445665
| 39.031
|
CCC(C)C1OC1CO
|
CCC(C)C1OC1CO
| true
|
CCC(C)C1CC1CC
|
C1CO1
| 130.187
| 35.2018
| 0.7922
| 2
| 1
|
106,994
| 2.97731
| 1.30979
| 1.04037
| 2.5999
| 76.86
| -0.227
| -0.0128
| 0.2142
| 1,206.0262
| 0.157185
| -423.005588
| -422.99632
| -422.995375
| -423.03972
| 33.853
|
COC12CC1C(C)C2=O
|
COC12CC1C(C)C2=O
| true
|
CCC12CC1C(C)C2C
|
O=C1CC2CC12
| 126.155
| 32.018
| 0.6103
| 2
| 0
|
3,419
| 4.52645
| 2.80745
| 2.04297
| 3.1917
| 60.45
| -0.2343
| -0.0079
| 0.2264
| 654.7184
| 0.127011
| -308.542644
| -308.536796
| -308.535852
| -308.572188
| 22.829
|
O=C1CCC2CC12
|
O=C1CCC2CC12
| true
|
CC1CCC2CC12
|
O=C1CCC2CC12
| 96.129
| 25.838
| 0.9854
| 1
| 0
|
48,233
| 2.83563
| 1.37824
| 0.92746
| 2.7895
| 59.72
| -0.3031
| -0.1126
| 0.1905
| 1,114.4008
| 0.063558
| -488.735374
| -488.726898
| -488.725954
| -488.770009
| 27.885
|
O=CN(C=O)C(=O)C#N
|
N#CC(=O)N(C=O)C=O
| false
|
CCC(C)C(CC)CC
| 126.071
| 24.587
| -1.34862
| 4
| 0
|
|
82,239
| 2.50658
| 1.8704
| 1.38524
| 2.7083
| 76.83
| -0.2283
| 0.0679
| 0.2963
| 1,000.9234
| 0.173618
| -403.111636
| -403.104169
| -403.103225
| -403.143293
| 30.142
|
CC1C2NC2C2OCC12
|
CC1C2COC2C2NC12
| false
|
CC1C2CCC2C2CC12
|
C1OC2C1CC1NC12
| 125.171
| 33.1057
| -0.0085
| 2
| 1
|
35,634
| 2.40891
| 1.80292
| 1.38784
| 3.257
| 76.77
| -0.2391
| -0.0022
| 0.2369
| 977.4129
| 0.138059
| -380.8592
| -380.85175
| -380.850805
| -380.891149
| 28.959
|
N#CC1CC=CC2CN12
|
N#CC1CC=CC2CN12
| true
|
CCC1CCCC2CC12
|
C1=CC2CN2CC1
| 120.155
| 33.652
| 0.52268
| 2
| 0
|
120,453
| 3.13263
| 0.81711
| 0.72438
| 2.8032
| 76.9
| -0.2416
| -0.0262
| 0.2154
| 1,608.4464
| 0.169151
| -440.276853
| -440.266812
| -440.265868
| -440.312735
| 35.744
|
CC1NC(CCO)C1=O
|
CC1NC(CCO)C1=O
| true
|
CCCC1CC(C)C1C
|
O=C1CNC1
| 129.159
| 33.0955
| -0.7018
| 3
| 2
|
106,840
| 2.80263
| 1.14513
| 0.9381
| 0.7532
| 71.71
| -0.261
| 0.0625
| 0.3235
| 1,285.4792
| 0.157749
| -460.116745
| -460.107393
| -460.106449
| -460.151521
| 34.314
|
OCC12CCC1(CO)O2
|
OCC12CCC1(CO)O2
| true
|
CCC12CCC1(CC)C2
|
C1CC2OC12
| 130.143
| 29.9526
| -0.7274
| 3
| 2
|
59,501
| 3.86822
| 0.79585
| 0.7229
| 5.3125
| 73.2
| -0.2764
| 0.0296
| 0.306
| 1,557.5593
| 0.145091
| -439.07486
| -439.064954
| -439.06401
| -439.111072
| 34.768
|
CC(O)C1OC1CC#N
|
CC(O)C1OC1CC#N
| true
|
CCCC1CC1C(C)C
|
C1CO1
| 127.143
| 30.5718
| 0.04828
| 3
| 1
|
3,329
| 6.29452
| 1.95604
| 1.79304
| 2.5552
| 56.26
| -0.2443
| 0.0676
| 0.3119
| 728.096
| 0.125421
| -345.599154
| -345.592741
| -345.591796
| -345.629473
| 24.26
|
OCC1OC2CC12
|
OCC1OC2CC12
| true
|
CCC1CC2CC12
|
C1OC2CC12
| 100.117
| 23.8538
| -0.234
| 2
| 1
|
113,836
| 2.99104
| 0.99077
| 0.81474
| 1.0041
| 87.36
| -0.2284
| 0.0854
| 0.3138
| 1,501.6275
| 0.204376
| -388.251658
| -388.241612
| -388.240668
| -388.287098
| 37.237
|
COC1CC1C1CC1C
|
COC1CC1C1CC1C
| true
|
CCC1CC1C1CC1C
|
C1CC1C1CC1
| 126.199
| 36.175
| 1.6773
| 1
| 0
|
11,308
| 4.86759
| 1.16253
| 1.00152
| 3.5326
| 68.69
| -0.248
| -0.0191
| 0.2289
| 1,144.161
| 0.153767
| -384.961468
| -384.953292
| -384.952348
| -384.995285
| 29.733
|
OC1CCC(C1)C=O
|
O=CC1CCC(O)C1
| false
|
CCC1CCC(C)C1
|
C1CCCC1
| 114.144
| 29.4118
| 0.3463
| 2
| 1
|
53,663
| 4.40453
| 0.64507
| 0.61097
| 0.8507
| 89.19
| -0.2407
| 0.0446
| 0.2852
| 1,924.4262
| 0.178936
| -387.043887
| -387.033102
| -387.032158
| -387.081617
| 37.942
|
CC#CCOC1(C)CC1
|
CC#CCOC1(C)CC1
| true
|
CCCCCC1(C)CC1
|
C1CC1
| 124.183
| 37.041
| 1.5788
| 1
| 0
|
65,208
| 3.11151
| 1.3787
| 1.20681
| 3.2836
| 74.2
| -0.2471
| 0.0798
| 0.3269
| 1,094.9284
| 0.157814
| -422.962786
| -422.954485
| -422.953541
| -422.995913
| 31.8
|
CC1(CO1)C1CC2OC12
|
CC1(C2CC3OC32)CO1
| false
|
CC1(C2CC3CC32)CC1
|
C1OC1C1CC2OC21
| 126.155
| 31.125
| 0.5626
| 2
| 0
|
103,235
| 2.46316
| 1.61411
| 1.2073
| 1.7885
| 85.36
| -0.2027
| 0.0703
| 0.273
| 1,134.6896
| 0.193664
| -367.120698
| -367.111884
| -367.110939
| -367.153769
| 35.193
|
CCC1(C)C2C3NC3C12
|
CCC1(C)C2C3NC3C21
| false
|
CCC1(C)C2C3CC3C21
|
C1C2C1C1NC21
| 123.199
| 36.0897
| 1.0027
| 1
| 1
|
61,592
| 4.51602
| 0.74976
| 0.72598
| 2.7716
| 79.33
| -0.2613
| 0.0636
| 0.3249
| 1,631.4843
| 0.18122
| -424.184255
| -424.174725
| -424.173781
| -424.219494
| 35.219
|
OC(CC1CO1)C1CC1
|
OC(CC1CO1)C1CC1
| true
|
CC(CC1CC1)C1CC1
|
C1CC1CCC1CO1
| 128.171
| 33.0878
| 0.5462
| 2
| 1
|
101,871
| 3.27791
| 0.65979
| 0.57634
| 4.0005
| 84.37
| -0.269
| 0.0336
| 0.3026
| 1,940.0928
| 0.191716
| -404.370068
| -404.359003
| -404.358059
| -404.407669
| 38.482
|
CCC(C)OCCC#N
|
CCC(C)OCCC#N
| true
|
CCCCCC(C)CC
| 127.187
| 35.935
| 1.71518
| 2
| 0
|
|
41,750
| 3.59024
| 1.56299
| 1.43055
| 2.1081
| 73.59
| -0.2218
| 0.0809
| 0.3027
| 966.0955
| 0.16309
| -423.002265
| -422.995769
| -422.994825
| -423.032799
| 27.329
|
C1OC2C3CCOC2C13
|
C1CC2C3COC2C3O1
| false
|
C1CC2C3CCC2C3C1
|
C1CC2C3COC2C3O1
| 126.155
| 31.077
| 0.4201
| 2
| 0
|
86,285
| 1.81577
| 1.64421
| 1.14907
| 3.5355
| 76.65
| -0.2367
| 0.0294
| 0.2661
| 1,155.1936
| 0.161018
| -415.375257
| -415.365643
| -415.364699
| -415.409435
| 36.117
|
NC1CC(N)C1(N)C#N
|
N#CC1(N)C(N)CC1N
| false
|
CCC1(C)C(C)CC1C
|
C1CCC1
| 126.163
| 33.0992
| -1.73422
| 4
| 3
|
36,936
| 4.17427
| 0.84713
| 0.74648
| 1.6424
| 85.71
| -0.2617
| 0.0838
| 0.3455
| 1,580.0156
| 0.207003
| -388.287795
| -388.278597
| -388.277652
| -388.323296
| 34.003
|
C(C1CO1)C1CCCC1
|
C1CCC(CC2CO2)C1
| false
|
C1CCC(CC2CC2)C1
|
C1CCC(CC2CO2)C1
| 126.199
| 36.315
| 1.9655
| 1
| 0
|
63,832
| 2.62104
| 1.58756
| 1.24261
| 3.5327
| 79.23
| -0.2347
| -0.0005
| 0.2342
| 1,085.9715
| 0.170132
| -403.152657
| -403.144048
| -403.143103
| -403.18547
| 33.561
|
CC1(C)CC2CC(=O)N12
|
CC1(C)CC2CC(=O)N21
| false
|
CC1CC2CC(C)(C)C12
|
O=C1CC2CCN12
| 125.171
| 33.947
| 0.7696
| 1
| 0
|
54,708
| 4.40011
| 1.16069
| 1.06323
| 2.4843
| 80.37
| -0.2351
| -0.0113
| 0.2238
| 1,186.3945
| 0.158647
| -385.832806
| -385.824832
| -385.823887
| -385.866025
| 30.43
|
CC(=O)C1C2C3CC2C13
|
CC(=O)C1C2C3CC2C31
| false
|
CC(C)C1C2C3CC2C31
|
C1C2C3CC2C13
| 122.167
| 32.748
| 1.0873
| 1
| 0
|
21,894
| 7.65737
| 1.28548
| 1.1007
| 1.2553
| 60.83
| -0.2397
| -0.0676
| 0.1722
| 970.5012
| 0.085275
| -414.694059
| -414.687388
| -414.686444
| -414.724961
| 24.399
|
OC1=NNC(C=O)=C1
|
O=Cc1cc(O)n[nH]1
| false
|
CCC1CCC(C)C1
|
c1cn[nH]c1
| 112.088
| 25.64
| -0.0722
| 3
| 2
|
100,073
| 2.65215
| 1.00902
| 0.9441
| 4.1274
| 75.21
| -0.2508
| -0.0338
| 0.217
| 1,384.4026
| 0.178937
| -461.390535
| -461.379988
| -461.379043
| -461.426213
| 38.838
|
CC(=O)CC(C)(O)CO
|
CC(=O)CC(C)(O)CO
| true
|
CCC(C)(C)CC(C)C
| 132.159
| 33.0076
| -0.2912
| 3
| 2
|
|
25,549
| 6.31301
| 0.85583
| 0.77714
| 1.7416
| 58.71
| -0.2366
| -0.0333
| 0.2033
| 1,328.9641
| 0.07673
| -509.818605
| -509.810938
| -509.809993
| -509.851705
| 26.913
|
O=COC1=COC(=O)N1
|
O=COc1coc(=O)[nH]1
| false
|
CCCC1CCC(C)C1
|
O=c1[nH]cco1
| 129.071
| 26.0207
| -0.4969
| 4
| 1
|
70,824
| 2.27727
| 1.68308
| 1.46168
| 1.6596
| 83.4
| -0.2155
| 0.0736
| 0.2892
| 1,065.3675
| 0.181562
| -383.181898
| -383.172894
| -383.17195
| -383.214671
| 35.225
|
CC12NC3(C)C1NC23C
|
CC12NC3(C)C1NC23C
| true
|
CC12CC3(C)C1CC23C
|
N1C2C3NC2C13
| 124.187
| 35.2744
| -0.1489
| 2
| 2
|
53,889
| 4.55807
| 0.8212
| 0.71669
| 4.5795
| 60.46
| -0.2632
| -0.0879
| 0.1753
| 1,460.9833
| 0.098294
| -511.019984
| -511.010702
| -511.009758
| -511.055374
| 31.532
|
NC(=O)C(=O)COC=O
|
NC(=O)C(=O)COC=O
| true
|
CCCCC(C)C(C)C
| 131.087
| 26.2174
| -1.7862
| 4
| 1
|
|
1,113
| 5.19895
| 1.74247
| 1.38065
| 2.5427
| 55.21
| -0.2461
| -0.0319
| 0.2142
| 848.6613
| 0.111856
| -361.774979
| -361.767214
| -361.76627
| -361.807669
| 27.115
|
CC(=O)CC(N)=O
|
CC(=O)CC(N)=O
| true
|
CC(C)CC(C)C
| 101.105
| 24.4924
| -0.5492
| 2
| 1
|
|
92,752
| 3.32711
| 1.04826
| 0.88339
| 4.4898
| 85.99
| -0.1988
| -0.0213
| 0.1775
| 1,369.4905
| 0.170683
| -403.191828
| -403.182476
| -403.181532
| -403.226224
| 34.622
|
CC1CC(=CN1)C(C)=O
|
CC(=O)C1=CNC(C)C1
| false
|
CC1CCC(C(C)C)C1
|
C1=CNCC1
| 125.171
| 35.9787
| 0.8411
| 2
| 1
|
103,394
| 2.45519
| 1.47124
| 1.31079
| 3.2526
| 71.29
| -0.2398
| -0.0194
| 0.2203
| 1,074.526
| 0.145823
| -439.060431
| -439.051429
| -439.050485
| -439.093996
| 33.413
|
CCC1(O)C2CN2C1=O
|
CCC1(O)C(=O)N2CC21
| false
|
CCC1(C)C(C)C2CC21
|
O=C1CC2CN12
| 127.143
| 30.7418
| -0.6481
| 2
| 1
|
125,644
| 3.0981
| 1.48753
| 1.0346
| 2.3342
| 82.3
| -0.217
| 0.0329
| 0.25
| 1,164.0668
| 0.162751
| -382.111442
| -382.103455
| -382.102511
| -382.143996
| 30.471
|
CC1=NNC2=C1CCC2
|
Cc1n[nH]c2c1CCC2
| false
|
CC1CCC2CCCC12
|
c1n[nH]c2c1CCC2
| 122.171
| 35.3497
| 1.20682
| 1
| 1
|
100,195
| 2.24856
| 1.2656
| 1.16155
| 3.4554
| 78.68
| -0.2519
| -0.0283
| 0.2236
| 1,228.5051
| 0.179022
| -424.213534
| -424.203203
| -424.202259
| -424.249296
| 37.096
|
CCC(C)(C=O)C1CO1
|
CCC(C)(C=O)C1CO1
| true
|
CCC(C)(CC)C1CC1
|
C1CO1
| 128.171
| 34.202
| 1.0004
| 2
| 0
|
93,691
| 2.92233
| 1.07226
| 0.98823
| 0.0646
| 95.53
| -0.2823
| 0.0764
| 0.3588
| 1,418.8991
| 0.253052
| -353.597915
| -353.587988
| -353.587043
| -353.631557
| 40.151
|
CC1CCC(C)(C)CC1
|
CC1CCC(C)(C)CC1
| true
|
CC1CCC(C)(C)CC1
|
C1CCCCC1
| 126.243
| 41.413
| 3.2227
| 0
| 0
|
26,562
| 2.44231
| 1.90425
| 1.07263
| 6.801
| 69.09
| -0.2066
| -0.0216
| 0.1849
| 1,024.8999
| 0.103516
| -470.067082
| -470.059494
| -470.058549
| -470.098939
| 28.981
|
NC1=C(O)C(=O)N=CN1
|
Nc1[nH]cnc(=O)c1O
| false
|
CC1CCCC(C)C1C
|
O=c1cc[nH]cn1
| 127.103
| 30.9349
| -0.9423
| 4
| 3
|
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