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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
39,743
| 3.12014
| 1.66352
| 1.49079
| 1.4087
| 81.63
| -0.2294
| 0.0949
| 0.3242
| 977.0195
| 0.173631
| -365.961209
| -365.954259
| -365.953315
| -365.9922
| 29.254
|
C1CC11C2C3C1CCN23
|
C1CN2C3C1C1(CC1)C32
| false
|
C1CC2C3C1C3C21CC1
|
C1CN2C3C1C1(CC1)C32
| 121.183
| 34.056
| 0.8529
| 1
| 0
|
43,169
| 2.07577
| 1.75703
| 1.7038
| 2.9663
| 80.37
| -0.2262
| -0.0052
| 0.221
| 1,000.3511
| 0.186814
| -387.142626
| -387.135212
| -387.134268
| -387.17419
| 30.378
|
O=C1C2CCC1CCC2
|
O=C1C2CCCC1CC2
| false
|
CC1C2CCCC1CC2
|
O=C1C2CCCC1CC2
| 124.183
| 35.072
| 1.7656
| 1
| 0
|
54,289
| 2.15461
| 1.47701
| 1.14511
| 1.0473
| 76.62
| -0.2469
| -0.0257
| 0.2211
| 1,160.9838
| 0.1555
| -423.056938
| -423.0468
| -423.045856
| -423.093082
| 35.732
|
CC(=O)C1(CC1)C(C)=O
|
CC(=O)C1(C(C)=O)CC1
| false
|
CC(C)C1(C(C)C)CC1
|
C1CC1
| 126.155
| 33.029
| 0.9446
| 2
| 0
|
81,878
| 3.17154
| 1.30164
| 1.01497
| 3.3357
| 67.99
| -0.252
| -0.0598
| 0.1923
| 1,141.4544
| 0.109382
| -457.740534
| -457.731983
| -457.731039
| -457.774213
| 30.14
|
CC1C2OC2(C=O)C1=O
|
CC1C(=O)C2(C=O)OC12
| false
|
CCC12CC1C(C)C2C
|
O=C1CC2OC12
| 126.111
| 27.839
| -0.4583
| 3
| 0
|
3,294
| 4.82682
| 2.63739
| 2.13291
| 2.9561
| 56.51
| -0.2406
| 0.0588
| 0.2994
| 647.1013
| 0.125642
| -345.605421
| -345.59913
| -345.598185
| -345.635634
| 23.566
|
OC1CC2COC12
|
OC1CC2COC12
| true
|
CC1CC2CCC12
|
C1CC2OCC12
| 100.117
| 23.8538
| -0.234
| 2
| 1
|
110,210
| 2.29355
| 1.50088
| 1.07983
| 4.1869
| 71.52
| -0.2519
| 0.0597
| 0.3116
| 1,146.8387
| 0.158308
| -460.10089
| -460.091976
| -460.091032
| -460.134147
| 34.729
|
OCC1C2(O)CC1(O)C2
|
OCC1C2(O)CC1(O)C2
| true
|
CCC1C2(C)CC1(C)C2
|
C1C2CC1C2
| 130.143
| 29.7094
| -1.1355
| 3
| 3
|
48,547
| 2.90751
| 1.47373
| 1.41527
| 3.7047
| 73.48
| -0.2474
| -0.0232
| 0.2241
| 992.3965
| 0.137227
| -421.809103
| -421.80197
| -421.801026
| -421.840879
| 27.64
|
O=CC12C3CC1OCC23
|
O=CC12C3CC1C2CO3
| false
|
CCC12C3CCC1C2C3
|
C1OC2CC3C1C23
| 124.139
| 29.834
| 0.2202
| 2
| 0
|
42,606
| 2.59251
| 2.097
| 1.46302
| 5.6657
| 70.26
| -0.2565
| -0.0243
| 0.2322
| 888.3721
| 0.114559
| -416.794396
| -416.78787
| -416.786926
| -416.825454
| 25.94
|
N=C1CC2C3C2C(=O)N13
|
N=C1CC2C3C(=O)N1C23
| false
|
CC1CC2C3C(C)C1C23
|
N=C1CC2C3C(=O)N1C23
| 122.127
| 29.9577
| -0.17583
| 2
| 1
|
85,237
| 2.75392
| 1.54795
| 1.13732
| 3.5784
| 72.37
| -0.2441
| 0.0198
| 0.2639
| 1,090.5734
| 0.14807
| -439.120155
| -439.111815
| -439.110871
| -439.152636
| 32.521
|
CC1NC(=O)C2(O)CC12
|
CC1NC(=O)C2(O)CC12
| true
|
CC1CC(C)C2(C)CC12
|
O=C1NCC2CC12
| 127.143
| 30.6615
| -0.7443
| 2
| 2
|
124,023
| 3.79739
| 1.70041
| 1.18313
| 3.8179
| 69.63
| -0.2085
| -0.009
| 0.1994
| 948.657
| 0.106523
| -429.064363
| -429.057848
| -429.056904
| -429.095512
| 24.768
|
C1NC=NC2=NNN=C12
|
C1=Nc2n[nH]nc2CN1
| false
|
C1CCC2CCCC2C1
|
C1=Nc2n[nH]nc2CN1
| 123.119
| 31.3744
| -0.4323
| 4
| 2
|
70,281
| 3.79249
| 1.03052
| 0.92387
| 2.2939
| 80.35
| -0.2374
| -0.0249
| 0.2125
| 1,309.1119
| 0.170888
| -403.149155
| -403.140534
| -403.13959
| -403.182621
| 32.768
|
CC12CN1CC(C2)C=O
|
CC12CC(C=O)CN1C2
| false
|
CCC1CC2CC2(C)C1
|
C1CC2CN2C1
| 125.171
| 34.149
| 0.2795
| 2
| 0
|
9,556
| 2.76917
| 1.73294
| 1.47281
| 1.0081
| 77.96
| -0.2408
| 0.0817
| 0.3225
| 1,018.9716
| 0.198548
| -350.194741
| -350.185383
| -350.184439
| -350.228114
| 35.158
|
COC1(C)CCC1C
|
COC1(C)CCC1C
| true
|
CCC1(C)CCC1C
|
C1CCC1
| 114.188
| 33.812
| 1.8214
| 1
| 0
|
26,713
| 3.1603
| 1.2009
| 0.87973
| 4.9764
| 83.78
| -0.2123
| -0.0262
| 0.1861
| 1,295.5828
| 0.147264
| -402.016204
| -402.006909
| -402.005964
| -402.050575
| 33.239
|
CC1=C(C)C(C=O)=CN1
|
Cc1[nH]cc(C=O)c1C
| false
|
CCC1CCC(C)C1C
|
c1cc[nH]c1
| 123.155
| 35.6542
| 1.44404
| 1
| 1
|
121,258
| 3.96527
| 0.9166
| 0.82586
| 2.0172
| 79.07
| -0.2533
| 0.0892
| 0.3425
| 1,475.3367
| 0.182379
| -424.216736
| -424.207844
| -424.2069
| -424.250913
| 33.094
|
CCCC1OCC2OC12
|
CCCC1OCC2OC12
| true
|
CCCC1CCC2CC12
|
C1OCC2OC12
| 128.171
| 33.309
| 0.9527
| 2
| 0
|
111,017
| 2.50807
| 1.25398
| 0.98468
| 4.2423
| 85
| -0.3015
| 0.0257
| 0.3272
| 1,277.7362
| 0.172045
| -365.985529
| -365.977002
| -365.976058
| -366.019056
| 32.561
|
CCC1C2CC1(C2)C#N
|
CCC1C2CC1(C#N)C2
| false
|
CCC1C2CC1(CC)C2
|
C1C2CC1C2
| 121.183
| 34.551
| 1.94618
| 1
| 0
|
101,936
| 2.16728
| 1.3273
| 0.88768
| 3.3429
| 68.35
| -0.2427
| 0.0312
| 0.2739
| 1,285.0628
| 0.146485
| -476.224929
| -476.215329
| -476.214385
| -476.260217
| 34.517
|
NC(=O)C(CO)C1CO1
|
NC(=O)C(CO)C1CO1
| true
|
CCC(C(C)C)C1CC1
|
C1CO1
| 131.131
| 29.5102
| -1.521
| 3
| 2
|
118,692
| 2.10905
| 1.08468
| 0.99346
| 0.9415
| 90.48
| -0.248
| 0.079
| 0.327
| 1,450.6985
| 0.22613
| -389.47633
| -389.464867
| -389.463923
| -389.512769
| 41.429
|
COCC1(C)C(C)C1C
|
COCC1(C)C(C)C1C
| true
|
CCCC1(C)C(C)C1C
|
C1CC1
| 128.215
| 38.311
| 1.9249
| 1
| 0
|
79,218
| 2.70511
| 1.673
| 1.34249
| 4.4556
| 76.79
| -0.2323
| 0.0065
| 0.2388
| 992.2663
| 0.136553
| -380.810285
| -380.802765
| -380.80182
| -380.842058
| 29.51
|
CN1C2C3CC1(C#N)C23
|
CN1C2C3CC1(C#N)C32
| false
|
CCC12CC3C(C1C)C32
|
C1C2NC3C1C23
| 120.155
| 31.492
| 0.21248
| 2
| 0
|
53,071
| 5.58104
| 0.77368
| 0.68527
| 4.6885
| 86.36
| -0.2268
| -0.0334
| 0.1934
| 1,611.3534
| 0.124226
| -396.934781
| -396.925713
| -396.924769
| -396.970992
| 31.602
|
CC#CC1=NCC(=N)N1
|
CC#CC1=NCC(=N)N1
| true
|
CCCC1CCC(C)C1
|
N=C1CN=CN1
| 121.143
| 36.6144
| -0.01133
| 2
| 2
|
41,279
| 2.91856
| 2.07063
| 1.82527
| 1.0405
| 74.48
| -0.2228
| 0.0669
| 0.2897
| 845.0334
| 0.15023
| -401.850993
| -401.844777
| -401.843833
| -401.881102
| 27.063
|
C1CC23NC4CC12OC34
|
C1CC23NC4CC12OC43
| false
|
C1CC23CC4CC12CC43
|
C1CC23NC4CC12OC43
| 123.155
| 31.1097
| 0.0321
| 2
| 1
|
76,537
| 2.66195
| 1.23564
| 1.17026
| 2.9136
| 71.24
| -0.2298
| -0.0178
| 0.212
| 1,133.0907
| 0.134124
| -458.943027
| -458.934259
| -458.933315
| -458.976719
| 32.506
|
OC1C(O)C11CCC1=O
|
O=C1CCC12C(O)C2O
| false
|
CC1CCC12C(C)C2C
|
O=C1CCC12CC2
| 128.127
| 28.6876
| -0.9289
| 3
| 2
|
78,243
| 2.30966
| 1.61004
| 1.36339
| 2.0622
| 77.79
| -0.2349
| 0.0745
| 0.3095
| 1,084.3837
| 0.183227
| -424.225435
| -424.216917
| -424.215972
| -424.257907
| 34.044
|
CC1OC(C)C2C(O)C12
|
CC1OC(C)C2C(O)C12
| true
|
CC1CC(C)C2C(C)C12
|
C1OCC2CC12
| 128.171
| 32.9958
| 0.4005
| 2
| 1
|
120,523
| 5.57949
| 0.70484
| 0.66877
| 5.662
| 77.89
| -0.2487
| 0.0169
| 0.2656
| 1,674.412
| 0.15919
| -419.181866
| -419.172467
| -419.171523
| -419.21701
| 33.192
|
COCC1CC(N1)C#N
|
COCC1CC(C#N)N1
| false
|
CCCC1CC(CC)C1
|
C1CNC1
| 126.159
| 32.8177
| -0.11312
| 3
| 1
|
11
| 57.22434
| 10.11122
| 9.07368
| 2.5682
| 25.11
| -0.254
| -0.0198
| 0.2342
| 166.9728
| 0.055355
| -153.787612
| -153.783728
| -153.782784
| -153.812518
| 11.219
|
CC=O
|
CC=O
| true
|
CCC
| 44.053
| 11.738
| 0.2052
| 1
| 0
|
|
41,770
| 3.08233
| 1.49558
| 1.10509
| 0.2125
| 90.49
| -0.2247
| 0.0272
| 0.2519
| 1,148.036
| 0.186242
| -349.991616
| -349.984123
| -349.983179
| -350.023428
| 30.575
|
C1CC2C=CCCC2=C1
|
C1=CC2CCC=C2CC1
| false
|
C1CCC2CCCC2C1
|
C1=CC2CCC=C2CC1
| 120.195
| 39.181
| 2.6728
| 0
| 0
|
117,822
| 1.93238
| 1.31638
| 1.10481
| 3.0208
| 75.85
| -0.2321
| -0.0143
| 0.2177
| 1,263.5405
| 0.17826
| -461.355714
| -461.344731
| -461.343787
| -461.391881
| 39.009
|
COC(C)(CCO)C=O
|
COC(C)(C=O)CCO
| false
|
CCCC(C)(CC)CC
| 132.159
| 33.1808
| -0.0272
| 3
| 1
|
|
53,934
| 1.8436
| 1.58983
| 1.30741
| 5.8196
| 65.12
| -0.2714
| -0.0227
| 0.2487
| 1,045.3066
| 0.085828
| -452.733261
| -452.723743
| -452.722799
| -452.767807
| 33.846
|
NC(=O)C(O)(C#C)C#N
|
C#CC(O)(C#N)C(N)=O
| false
|
CCC(C)(CC)C(C)C
| 124.099
| 28.5902
| -1.64042
| 3
| 2
|
|
85,511
| 2.03361
| 1.5678
| 1.06117
| 3.7544
| 72.02
| -0.225
| -0.0364
| 0.1886
| 1,162.317
| 0.145912
| -439.10392
| -439.095004
| -439.094059
| -439.138595
| 32.105
|
CN1CC(=O)CC1C=O
|
CN1CC(=O)CC1C=O
| true
|
CCC1CC(C)CC1C
|
O=C1CCNC1
| 127.143
| 32.106
| -0.5415
| 3
| 0
|
68,399
| 2.19401
| 1.78712
| 1.5243
| 0.9875
| 80.4
| -0.223
| 0.0623
| 0.2853
| 1,031.0622
| 0.19483
| -404.317509
| -404.308856
| -404.307911
| -404.34973
| 35.413
|
CC1(C)CN2CC1(O)C2
|
CC1(C)CN2CC1(O)C2
| true
|
CC1(C)CC2CC1(C)C2
|
C1CN2CC1C2
| 127.187
| 35.1708
| 0.0729
| 2
| 1
|
53,904
| 2.08615
| 1.39099
| 0.92444
| 2.8986
| 76.73
| -0.2657
| -0.0366
| 0.2291
| 1,284.5281
| 0.145286
| -401.968126
| -401.958405
| -401.957461
| -402.004316
| 34.006
|
CC(=O)C(C#N)C1CC1
|
CC(=O)C(C#N)C1CC1
| true
|
CCC(C(C)C)C1CC1
|
C1CC1
| 123.155
| 32.508
| 1.12518
| 2
| 0
|
88,131
| 2.72085
| 1.44838
| 1.0837
| 4.2224
| 73
| -0.2374
| 0.0131
| 0.2505
| 1,144.1996
| 0.148142
| -439.117353
| -439.10883
| -439.107886
| -439.150736
| 31.59
|
CC1OC11CCNC1=O
|
CC1OC12CCNC2=O
| false
|
CC1CCCC12CC2C
|
O=C1NCCC12CO2
| 127.143
| 30.9047
| -0.3362
| 2
| 1
|
132,562
| 3.07746
| 1.33833
| 0.93811
| 1.8977
| 67.79
| -0.2469
| -0.0355
| 0.2114
| 1,126.4101
| 0.099772
| -486.007679
| -486.000069
| -485.999124
| -486.040596
| 27.975
|
CC1=NC(F)=CC=C1F
|
Cc1nc(F)ccc1F
| false
|
CC1CCC(C)C(C)C1
|
c1ccncc1
| 129.109
| 28.89
| 1.66822
| 1
| 0
|
106,498
| 2.38954
| 1.60848
| 1.18846
| 1.0228
| 85.09
| -0.2445
| 0.088
| 0.3324
| 1,160.1254
| 0.20682
| -388.280645
| -388.271846
| -388.270902
| -388.313709
| 34.839
|
COC12CC(C1)CC2C
|
COC12CC(CC1C)C2
| false
|
CCC12CC(CC1C)C2
|
C1CC2CC1C2
| 126.199
| 36.245
| 1.8214
| 1
| 0
|
2,620
| 13.61362
| 0.95421
| 0.89662
| 1.7679
| 57.74
| -0.2835
| -0.0801
| 0.2034
| 1,142.9084
| 0.064964
| -322.158791
| -322.151462
| -322.150518
| -322.191531
| 23.127
|
O=CC#CCC#N
|
N#CCC#CC=O
| false
|
CCCCCCC
| 93.085
| 24.07
| 0.10238
| 2
| 0
|
|
84,688
| 2.19803
| 1.79358
| 1.40726
| 1.486
| 75.48
| -0.2376
| 0.0061
| 0.2438
| 1,013.3395
| 0.159451
| -423.018645
| -423.01036
| -423.009416
| -423.051508
| 32.687
|
OC1C=CC2CCC12O
|
OC1C=CC2CCC12O
| true
|
CC1CCC2CCC12C
|
C1=CC2CCC2C1
| 126.155
| 32.8206
| 0.0582
| 2
| 2
|
70,208
| 3.55553
| 1.34661
| 1.1528
| 3.7481
| 71.98
| -0.2368
| 0.0063
| 0.2431
| 1,089.5659
| 0.148199
| -439.099684
| -439.091667
| -439.090723
| -439.132068
| 30.828
|
CC12CN1CC(=O)OC2
|
CC12COC(=O)CN1C2
| false
|
CC1CCC2(C)CC2C1
|
O=C1CN2CC2CO1
| 127.143
| 30.937
| -0.3825
| 3
| 0
|
126,522
| 5.21139
| 0.73832
| 0.69036
| 2.4242
| 87
| -0.2265
| 0.0318
| 0.2583
| 1,727.7088
| 0.183199
| -383.313965
| -383.304155
| -383.303211
| -383.349823
| 35.183
|
CCCC1=CC(C)=NN1
|
CCCc1cc(C)n[nH]1
| false
|
CCCC1CCC(C)C1
|
c1cn[nH]c1
| 124.187
| 37.3197
| 1.67062
| 1
| 1
|
86,674
| 2.23176
| 1.42155
| 1.08686
| 2.7549
| 79.85
| -0.2466
| -0.0216
| 0.225
| 1,196.8935
| 0.169745
| -403.12291
| -403.113767
| -403.112823
| -403.157406
| 33.814
|
CC1CC(C=O)C11CN1
|
CC1CC(C=O)C12CN2
| false
|
CCC1CC(C)C12CC2
|
C1CC2(C1)CN2
| 125.171
| 34.0687
| 0.1833
| 2
| 1
|
16,071
| 3.12618
| 1.80436
| 1.46961
| 2.6958
| 71.8
| -0.2443
| 0.0845
| 0.3289
| 941.5058
| 0.165621
| -365.012696
| -365.00468
| -365.003736
| -365.044774
| 30.586
|
CN1C2CCC12CO
|
CN1C2CCC21CO
| false
|
CCC12CCC1C2C
|
C1CC2NC12
| 113.16
| 30.6018
| -0.1747
| 2
| 1
|
47,374
| 2.64894
| 1.46484
| 1.17335
| 3.9846
| 61.86
| -0.2907
| -0.0235
| 0.2672
| 1,036.0231
| 0.101433
| -473.857987
| -473.850338
| -473.849394
| -473.890892
| 27.577
|
O=C1CCOC(O1)C#N
|
N#CC1OCCC(=O)O1
| false
|
CCC1CCCC(C)C1
|
O=C1CCOCO1
| 127.099
| 26.062
| -0.20042
| 4
| 0
|
97,569
| 2.99711
| 0.73911
| 0.64915
| 3.3017
| 81.81
| -0.2472
| -0.0295
| 0.2177
| 1,786.6853
| 0.155347
| -423.021894
| -423.010969
| -423.010025
| -423.060074
| 37.342
|
CCC#CC(O)C(C)=O
|
CCC#CC(O)C(C)=O
| true
|
CCCCC(C)C(C)C
| 126.155
| 34.7548
| 0.3497
| 2
| 1
|
|
32,857
| 3.50221
| 0.99265
| 0.82399
| 1.4469
| 79.57
| -0.1607
| 0.0734
| 0.2341
| 1,422.629
| 0.159536
| -419.228552
| -419.218975
| -419.21803
| -419.263176
| 35.38
|
CCOC1=CC(N)=CN1
|
CCOc1cc(N)c[nH]1
| false
|
CCCC1CCC(C)C1
|
c1cc[nH]c1
| 126.159
| 36.3741
| 0.9956
| 2
| 2
|
107,682
| 3.15923
| 1.27464
| 1.07271
| 1.0575
| 70.65
| -0.2516
| 0.0675
| 0.3191
| 1,151.6233
| 0.160318
| -460.136015
| -460.127807
| -460.126863
| -460.16883
| 31.557
|
OCC12CC1OCOC2
|
OCC12COCOC1C2
| false
|
CCC12CCCCC1C2
|
C1OCC2CC2O1
| 130.143
| 29.8278
| -0.2583
| 3
| 1
|
78,357
| 2.77098
| 1.37553
| 1.1236
| 2.2646
| 75.84
| -0.2539
| 0.075
| 0.3289
| 1,155.2117
| 0.158176
| -422.973464
| -422.964926
| -422.963982
| -423.006409
| 32.861
|
CC1C2C1C1(CO1)C2O
|
CC1C2C(O)C3(CO3)C12
| false
|
CC1C2C(C)C3(CC3)C12
|
C1C2CC3(CO3)C12
| 126.155
| 30.8338
| 0.012
| 2
| 1
|
46,807
| 2.65706
| 1.64467
| 1.19105
| 3.3448
| 76.96
| -0.2485
| 0.0176
| 0.2661
| 1,037.8338
| 0.124683
| -400.720436
| -400.712687
| -400.711743
| -400.752566
| 30.078
|
N=C1OCC2CC12C#C
|
C#CC12CC1COC2=N
| false
|
CCC12CC1CCC2C
|
N=C1OCC2CC12
| 121.139
| 33.0517
| 0.63337
| 2
| 1
|
41,452
| 2.86456
| 2.15234
| 1.64987
| 1.7994
| 74.77
| -0.2245
| 0.0488
| 0.2733
| 865.7031
| 0.150171
| -401.806726
| -401.800422
| -401.799478
| -401.836934
| 27.076
|
C1OC23CCC4C2NC134
|
C1CC23OCC24NC3C14
| false
|
C1CC23CCC24CC3C14
|
C1CC23OCC24NC3C14
| 123.155
| 31.0617
| -0.1104
| 2
| 1
|
28,616
| 5.23906
| 1.03872
| 0.87151
| 3.4167
| 78.98
| -0.2511
| -0.0823
| 0.1688
| 1,267.727
| 0.113073
| -416.874385
| -416.86646
| -416.865516
| -416.907596
| 28.189
|
CC1=CN=C(C=O)C=N1
|
Cc1cnc(C=O)cn1
| false
|
CCC1CCC(C)CC1
|
c1cnccn1
| 122.127
| 32.1565
| 0.59752
| 3
| 0
|
73,495
| 2.80767
| 1.7482
| 1.40547
| 1.6379
| 80.73
| -0.2376
| 0.0841
| 0.3217
| 1,016.1636
| 0.185346
| -387.101947
| -387.094398
| -387.093454
| -387.133622
| 30.743
|
CC12COC3CCC1C23
|
CC12COC3CCC1C32
| false
|
CC12CCC3CCC1C32
|
C1CC2C3COC1C23
| 124.183
| 34.061
| 1.4313
| 1
| 0
|
58,730
| 2.90181
| 1.33763
| 1.196
| 0.4728
| 88.96
| -0.2334
| 0.0831
| 0.3166
| 1,191.0216
| 0.206466
| -351.115719
| -351.107023
| -351.106079
| -351.148915
| 34.539
|
CC(C)C12C3CC1CC23
|
CC(C)C12C3CC1C2C3
| false
|
CC(C)C12C3CC1C2C3
|
C1C2CC3C1C23
| 122.211
| 36.975
| 2.2984
| 0
| 0
|
70,197
| 3.66294
| 1.33825
| 1.15667
| 4.6431
| 73.81
| -0.2405
| 0.0458
| 0.2863
| 1,097.2275
| 0.148192
| -439.086858
| -439.078829
| -439.077885
| -439.11941
| 30.991
|
CC12CC1OC(=N)OC2
|
CC12COC(=N)OC1C2
| false
|
CC1CCC2(C)CC2C1
|
N=C1OCC2CC2O1
| 127.143
| 31.2757
| 0.74657
| 3
| 1
|
107,709
| 3.38606
| 1.33215
| 1.14314
| 1.1734
| 83.62
| -0.243
| 0.0981
| 0.3411
| 1,166.0565
| 0.181544
| -387.015608
| -387.006944
| -387.006
| -387.048612
| 33.624
|
COC12CC3(C)C1CC23
|
COC12CC3(C)C1CC32
| false
|
CCC12CC3(C)C1CC32
|
C1C2C3CC2C13
| 124.183
| 34.061
| 1.4313
| 1
| 0
|
13,835
| 4.29911
| 1.60694
| 1.39575
| 3.212
| 61.49
| -0.2464
| -0.0241
| 0.2223
| 904.1636
| 0.118503
| -399.827702
| -399.820024
| -399.81908
| -399.86072
| 26.612
|
CC(=O)C1CN=CO1
|
CC(=O)C1CN=CO1
| true
|
CC(C)C1CCCC1
|
C1=NCCO1
| 113.116
| 28.913
| 0.0025
| 3
| 0
|
9,673
| 3.48727
| 1.14862
| 1.01473
| 1.4086
| 79.08
| -0.2557
| 0.0789
| 0.3346
| 1,267.5059
| 0.198589
| -350.193179
| -350.183295
| -350.182351
| -350.227658
| 36.298
|
CCC1(C)CC1CO
|
CCC1(C)CC1CO
| true
|
CCC1CC1(C)CC
|
C1CC1
| 114.188
| 33.5908
| 1.4149
| 1
| 1
|
32,212
| 2.7097
| 1.43495
| 1.01247
| 2.9645
| 81.19
| -0.244
| -0.0054
| 0.2386
| 1,183.2688
| 0.149466
| -402.018953
| -402.010763
| -402.009819
| -402.05174
| 31.27
|
CCC1=CN=CC=C1O
|
CCc1cnccc1O
| false
|
CCC1CCCCC1C
|
c1ccncc1
| 123.155
| 35.2798
| 1.3496
| 2
| 1
|
118,459
| 2.44978
| 1.12621
| 0.8336
| 7.1795
| 71.84
| -0.2493
| 0.022
| 0.2713
| 1,389.6559
| 0.171699
| -477.457857
| -477.44837
| -477.447426
| -477.492571
| 35.026
|
[NH3+]CCC(CO)C([O-])=O
|
[NH3+]CCC(CO)C(=O)[O-]
| false
|
CCCC(CC)C(C)C
| 133.147
| 27.9549
| -3.0232
| 3
| 2
|
|
59,051
| 3.02303
| 1.00965
| 0.91828
| 1.6172
| 88.08
| -0.2314
| 0.0274
| 0.2587
| 1,418.3508
| 0.206588
| -388.315716
| -388.306177
| -388.305233
| -388.350036
| 36.573
|
CC(O)C1=CCCCC1
|
CC(O)C1=CCCCC1
| true
|
CC(C)C1CCCCC1
|
C1=CCCCC1
| 126.199
| 38.2318
| 1.8676
| 1
| 1
|
87,469
| 3.58724
| 1.24637
| 1.1156
| 3.7269
| 77.41
| -0.2432
| 0.0082
| 0.2514
| 1,136.7543
| 0.147414
| -401.884388
| -401.87643
| -401.875486
| -401.916797
| 30.923
|
CC1NC11C2CC1C2=O
|
CC1NC12C1CC2C1=O
| false
|
CC1C2CC1C21CC1C
|
O=C1C2CC1C21CN1
| 123.155
| 31.9327
| -0.0643
| 2
| 1
|
124,066
| 3.90412
| 1.67737
| 1.18198
| 4.3929
| 61.9
| -0.2674
| -0.06
| 0.2075
| 919.5389
| 0.080056
| -468.76638
| -468.760228
| -468.759284
| -468.797608
| 22.741
|
C1OC=NC2=NON=C12
|
C1=Nc2nonc2CO1
| false
|
C1CCC2CCCC2C1
|
C1=Nc2nonc2CO1
| 125.087
| 27.239
| 0.2596
| 5
| 0
|
77,658
| 2.1357
| 1.42927
| 1.25752
| 4.6223
| 78.83
| -0.2417
| -0.0256
| 0.2161
| 1,144.0293
| 0.156806
| -423.001145
| -422.991925
| -422.990981
| -423.034906
| 33.908
|
CC1C2(C)COC12C=O
|
CC1C2(C)COC12C=O
| true
|
CCC12CCC1(C)C2C
|
C1OC2CC12
| 126.155
| 32.018
| 0.6103
| 2
| 0
|
128,785
| 4.53276
| 0.84086
| 0.72134
| 1.8624
| 80.34
| -0.2262
| 0.0269
| 0.2531
| 1,583.4313
| 0.159383
| -419.214345
| -419.204796
| -419.203852
| -419.250766
| 32.649
|
COCC1=CN(C)N=C1
|
COCc1cnn(C)c1
| false
|
CCCC1CCC(C)C1
|
c1cn[nH]c1
| 126.159
| 33.921
| 0.5665
| 3
| 0
|
25,847
| 3.98936
| 1.24637
| 0.96068
| 3.4121
| 70.36
| -0.2611
| -0.0606
| 0.2006
| 1,132.6559
| 0.103906
| -432.949853
| -432.942485
| -432.941541
| -432.982172
| 27.238
|
NC(=O)C1=CN=CN=C1
|
NC(=O)c1cncnc1
| false
|
CC(C)C1CCCCC1
|
c1cncnc1
| 123.115
| 30.5499
| -0.4245
| 3
| 1
|
32,911
| 4.416
| 0.82865
| 0.73066
| 0.8098
| 75.3
| -0.2152
| 0.0264
| 0.2415
| 1,559.4301
| 0.148021
| -439.134429
| -439.125643
| -439.124698
| -439.168704
| 32.016
|
CCCC1=CN=C(O)O1
|
CCCc1cnc(O)o1
| false
|
CCCC1CCC(C)C1
|
c1cocn1
| 127.143
| 32.1628
| 1.3327
| 3
| 1
|
133,692
| 2.60612
| 1.14569
| 0.95669
| 3.6403
| 52.54
| -0.2916
| -0.0068
| 0.2849
| 1,188.8427
| 0.094928
| -605.356718
| -605.347693
| -605.346749
| -605.391506
| 31.017
|
CC(OC=O)C(F)(F)F
|
CC(OC=O)C(F)(F)F
| true
|
CCCC(C)C(C)(C)C
| 142.076
| 22.666
| 1.1102
| 2
| 0
|
|
95,684
| 2.84746
| 1.24232
| 0.94046
| 2.9575
| 78.91
| -0.2314
| -0.016
| 0.2154
| 1,285.5078
| 0.182768
| -424.252915
| -424.243959
| -424.243015
| -424.286853
| 34.04
|
CC1CCCC(=O)CO1
|
CC1CCCC(=O)CO1
| true
|
CC1CCCC(C)CC1
|
O=C1CCCCOC1
| 128.171
| 34.272
| 1.1445
| 2
| 0
|
20,423
| 6.36229
| 1.55055
| 1.36582
| 2.5227
| 63.25
| -0.2428
| 0.0143
| 0.2571
| 877.3033
| 0.110508
| -374.895204
| -374.888743
| -374.887799
| -374.927173
| 23.462
|
C1CN1C1=NC=NN1
|
c1n[nH]c(N2CC2)n1
| false
|
C1CCC(C2CC2)C1
|
c1n[nH]c(N2CC2)n1
| 110.12
| 28.5957
| -0.3753
| 3
| 1
|
47,866
| 2.22465
| 1.78294
| 1.16045
| 4.8808
| 73.91
| -0.2491
| -0.0573
| 0.1918
| 1,078.1847
| 0.148783
| -439.105098
| -439.096784
| -439.09584
| -439.138803
| 30.784
|
N=C1OCCCCC1=O
|
N=C1OCCCCC1=O
| true
|
CC1CCCCCC1C
|
N=C1OCCCCC1=O
| 127.143
| 32.5367
| 0.73327
| 3
| 1
|
86,672
| 2.35406
| 1.32566
| 1.12314
| 2.0901
| 72.21
| -0.2472
| -0.035
| 0.2121
| 1,177.6588
| 0.15509
| -460.156917
| -460.147019
| -460.146075
| -460.191843
| 35.936
|
CC1OC(C=O)C1(C)O
|
CC1OC(C=O)C1(C)O
| true
|
CCC1CC(C)C1(C)C
|
C1COC1
| 130.143
| 31.0228
| -0.2764
| 3
| 1
|
71,502
| 2.99356
| 1.61962
| 1.42626
| 4.4007
| 71.91
| -0.2622
| 0.0036
| 0.2658
| 965.8042
| 0.137185
| -421.829194
| -421.822195
| -421.821251
| -421.860419
| 28.023
|
CC12CC3C1OC(=O)C23
|
CC12CC3C1OC(=O)C32
| false
|
CC1CC2C3CC2(C)C13
|
O=C1OC2C3CC2C13
| 124.139
| 29.584
| 0.5678
| 2
| 0
|
21,200
| 6.7668
| 1.31733
| 1.12543
| 1.9283
| 68.95
| -0.1972
| 0.0223
| 0.2195
| 1,058.0209
| 0.132545
| -376.126867
| -376.118825
| -376.117881
| -376.159596
| 28.028
|
CNC1=NN(C)C=N1
|
CNc1ncn(C)n1
| false
|
CCC1CCC(C)C1
|
c1nc[nH]n1
| 112.136
| 30.5497
| -0.1432
| 4
| 1
|
68,316
| 3.56459
| 1.05282
| 0.94043
| 1.8847
| 82.01
| -0.2366
| 0.057
| 0.2936
| 1,301.5235
| 0.156826
| -385.796221
| -385.787355
| -385.786411
| -385.829921
| 33.959
|
CC12CC(O1)C2CC#C
|
C#CCC1C2CC1(C)O2
| false
|
CCCC1C2CC1(C)C2
|
C1C2CC1O2
| 122.167
| 34.835
| 1.1871
| 1
| 0
|
96,785
| 3.61593
| 1.12206
| 0.86553
| 1.201
| 84.11
| -0.2525
| -0.0674
| 0.1851
| 1,320.5912
| 0.135418
| -418.0745
| -418.065316
| -418.064372
| -418.109324
| 32.408
|
CN=C1NC(=O)C(C)=C1
|
CN=C1C=C(C)C(=O)N1
| false
|
CCC1CC(C)C(C)C1
|
N=C1C=CC(=O)N1
| 124.143
| 35.2587
| 0.0908
| 2
| 1
|
127,901
| 4.0036
| 1.20739
| 0.933
| 0.3523
| 74.16
| -0.2534
| -0.0985
| 0.155
| 1,186.1374
| 0.099765
| -466.140695
| -466.132164
| -466.131219
| -466.175567
| 29.544
|
CN=C1NC(=N)N=NO1
|
CN=c1[nH]c(=N)nno1
| false
|
CCC1CCCC(C)C1
|
N=c1nnoc(=N)[nH]1
| 127.107
| 25.9904
| -1.59233
| 5
| 2
|
34,529
| 3.91731
| 1.32233
| 1.24746
| 3.6864
| 76.17
| -0.2352
| -0.0611
| 0.1742
| 1,008.0459
| 0.115946
| -379.656042
| -379.64952
| -379.648575
| -379.686981
| 26.285
|
N#CC1=CC2NC1C=C2
|
N#CC1=CC2C=CC1N2
| false
|
CCC1CC2CCC1C2
|
C1=CC2C=CC1N2
| 118.139
| 33.5477
| 0.34658
| 2
| 1
|
108,794
| 3.63836
| 1.02136
| 0.97857
| 1.4031
| 81.85
| -0.2105
| 0.0638
| 0.2743
| 1,352.9765
| 0.182265
| -420.439641
| -420.429729
| -420.428784
| -420.474649
| 36.204
|
CNC1=NC(C)(C)CO1
|
CNC1=NC(C)(C)CO1
| true
|
CCC1CCC(C)(C)C1
|
C1=NCCO1
| 128.175
| 36.5257
| 0.3706
| 3
| 1
|
118,534
| 3.23363
| 0.76878
| 0.65351
| 2.5717
| 76.35
| -0.261
| 0.026
| 0.287
| 1,683.565
| 0.168338
| -440.283847
| -440.272868
| -440.271924
| -440.321458
| 37.296
|
COC(CCO)CC#N
|
COC(CC#N)CCO
| false
|
CCCC(CC)CCC
| 129.159
| 32.7298
| 0.29748
| 3
| 1
|
|
128,037
| 4.2365
| 0.99567
| 0.91194
| 4.643
| 67.37
| -0.2678
| -0.0371
| 0.2307
| 1,274.522
| 0.099214
| -469.965217
| -469.957035
| -469.956091
| -469.999278
| 28.3
|
CN=COC1=CN=NO1
|
CN=COc1cnno1
| false
|
CCCCC1CCCC1
|
c1conn1
| 127.103
| 29.342
| 0.1065
| 5
| 0
|
29,295
| 5.37562
| 0.91313
| 0.83216
| 1.9983
| 80.87
| -0.1764
| 0.0453
| 0.2217
| 1,382.0921
| 0.148458
| -401.965035
| -401.95648
| -401.955536
| -401.998486
| 32.637
|
OC1=CNC(=C1)C1CC1
|
Oc1c[nH]c(C2CC2)c1
| false
|
CC1CCC(C2CC2)C1
|
c1c[nH]c(C2CC2)c1
| 123.155
| 34.4325
| 1.5977
| 1
| 2
|
63,459
| 2.6657
| 1.24276
| 1.08289
| 1.0842
| 90.81
| -0.2221
| 0.0829
| 0.305
| 1,287.0591
| 0.21506
| -368.373655
| -368.363328
| -368.362384
| -368.408486
| 39.509
|
CC1(C)CC1(C)N1CC1
|
CC1(C)CC1(C)N1CC1
| true
|
CC1(C)CC1(C)C1CC1
|
C1CC1N1CC1
| 125.215
| 38.376
| 1.4906
| 1
| 0
|
75,419
| 3.191
| 1.28423
| 1.01233
| 4.8907
| 78.96
| -0.2457
| -0.0627
| 0.183
| 1,179.8652
| 0.136635
| -421.871559
| -421.863533
| -421.862589
| -421.904186
| 30.363
|
CC1=CCOC(=O)C=C1
|
CC1=CCOC(=O)C=C1
| true
|
CC1CCCC(C)CC1
|
O=C1C=CC=CCO1
| 124.139
| 33.856
| 1.0457
| 2
| 0
|
65,849
| 2.71064
| 1.37459
| 1.26168
| 3.3902
| 62.21
| -0.2978
| -0.0215
| 0.2763
| 1,035.0921
| 0.099435
| -473.869848
| -473.861758
| -473.860813
| -473.902767
| 29.211
|
CC1(OCC(=O)O1)C#N
|
CC1(C#N)OCC(=O)O1
| false
|
CCC1(C)CCC(C)C1
|
O=C1COCO1
| 127.099
| 26.062
| -0.20042
| 4
| 0
|
36,780
| 5.71024
| 0.58583
| 0.55164
| 4.2238
| 84.89
| -0.2462
| 0.023
| 0.2692
| 1,981.9485
| 0.183183
| -383.260024
| -383.250417
| -383.249473
| -383.295912
| 34.314
|
N#CCNCC1CCC1
|
N#CCNCC1CCC1
| true
|
CCCCCC1CCC1
|
C1CCC1
| 124.187
| 35.8237
| 0.89968
| 2
| 1
|
101,982
| 1.87281
| 1.46491
| 1.21749
| 1.0997
| 63.09
| -0.272
| -0.0821
| 0.1899
| 1,097.4467
| 0.108198
| -494.907291
| -494.897675
| -494.896731
| -494.942683
| 32.448
|
OCC(C=O)(C=O)C=O
|
O=CC(C=O)(C=O)CO
| false
|
CCC(CC)(CC)CC
| 130.099
| 27.7108
| -1.4382
| 4
| 1
|
|
117,699
| 3.61304
| 0.71861
| 0.71498
| 2.7294
| 82.66
| -0.2473
| -0.0258
| 0.2215
| 1,681.0383
| 0.201956
| -425.433521
| -425.422121
| -425.421177
| -425.470795
| 40.596
|
CC(C)(CCO)CC=O
|
CC(C)(CC=O)CCO
| false
|
CCCC(C)(C)CCC
| 130.187
| 36.1648
| 0.984
| 2
| 1
|
|
108,617
| 2.67132
| 1.14501
| 0.86481
| 1.2414
| 89.84
| -0.2205
| 0.0305
| 0.2509
| 1,424.5796
| 0.204872
| -388.318809
| -388.308474
| -388.30753
| -388.35428
| 38.077
|
CCC1=C(C)C(O)CC1
|
CCC1=C(C)C(O)CC1
| true
|
CCC1CCC(C)C1C
|
C1=CCCC1
| 126.199
| 38.2318
| 1.8676
| 1
| 1
|
106,692
| 2.4649
| 1.49937
| 1.19403
| 2.3713
| 78.85
| -0.2356
| 0.0685
| 0.3042
| 1,125.1996
| 0.170539
| -403.082512
| -403.073746
| -403.072802
| -403.115867
| 33.7
|
CC12CC1(CO)N1CC21
|
CC12CC1(CO)N1CC12
| false
|
CCC12CC1(C)C1CC12
|
C1C2C1N1CC21
| 125.171
| 33.0348
| -0.1747
| 2
| 1
|
15,750
| 6.92588
| 1.07058
| 0.99179
| 1.4764
| 62.95
| -0.2697
| -0.0356
| 0.2341
| 1,139.5219
| 0.107275
| -415.86041
| -415.85271
| -415.851766
| -415.893275
| 26.504
|
N=COC(=O)C1CN1
|
N=COC(=O)C1CN1
| true
|
CCCC(C)C1CC1
|
C1CN1
| 114.104
| 26.6664
| -0.89153
| 4
| 2
|
116,380
| 2.68053
| 1.22643
| 0.93517
| 2.7961
| 85.73
| -0.2336
| -0.0103
| 0.2233
| 1,350.8571
| 0.206968
| -388.342973
| -388.333708
| -388.332763
| -388.377016
| 35.424
|
CCC1CCCCC1=O
|
CCC1CCCCC1=O
| true
|
CCC1CCCCC1C
|
O=C1CCCCC1
| 126.199
| 37.256
| 2.1557
| 1
| 0
|
112,394
| 3.46957
| 1.1588
| 0.90059
| 2.1277
| 71.67
| -0.2639
| -0.0184
| 0.2455
| 1,241.1826
| 0.137928
| -455.203957
| -455.195799
| -455.194855
| -455.2372
| 30.691
|
OCC1CC(=N)NC1=O
|
N=C1CC(CO)C(=O)N1
| false
|
CCC1CC(C)CC1C
|
N=C1CCC(=O)N1
| 128.131
| 31.0622
| -0.90793
| 3
| 3
|
2,910
| 7.10696
| 2.03428
| 1.61336
| 3.6279
| 57.52
| -0.2452
| -0.023
| 0.2221
| 722.7492
| 0.103796
| -340.671263
| -340.664995
| -340.664051
| -340.70193
| 21.516
|
O=CN1CCN=C1
|
O=CN1C=NCC1
| false
|
CCC1CCCC1
|
C1=NCCN1
| 98.105
| 26.129
| -0.5133
| 2
| 0
|
49,802
| 2.30923
| 1.55047
| 1.0415
| 2.645
| 74.93
| -0.2473
| -0.0421
| 0.2052
| 1,141.0809
| 0.135508
| -421.867822
| -421.859615
| -421.858671
| -421.901478
| 30.175
|
O=CC1C=CCCC1=O
|
O=CC1C=CCCC1=O
| true
|
CCC1CCCCC1C
|
O=C1CC=CCC1
| 124.139
| 32.935
| 0.7206
| 2
| 0
|
54,293
| 2.33247
| 1.54447
| 1.07097
| 1.9444
| 69.4
| -0.2502
| -0.0411
| 0.2091
| 1,140.1152
| 0.131287
| -458.975388
| -458.965629
| -458.964685
| -459.011367
| 34.134
|
CC(=O)C1(CO1)C(C)=O
|
CC(=O)C1(C(C)=O)CO1
| false
|
CC(C)C1(C(C)C)CC1
|
C1CO1
| 128.127
| 30.045
| -0.0666
| 3
| 0
|
56,053
| 5.2188
| 0.67482
| 0.62293
| 2.8081
| 80.43
| -0.2307
| 0.0047
| 0.2354
| 1,772.1667
| 0.147735
| -435.295244
| -435.28589
| -435.284945
| -435.330346
| 34.113
|
NC(=O)NC=NC1CC1
|
NC(=O)NC=NC1CC1
| true
|
CC(C)CCCC1CC1
|
C1CC1
| 127.147
| 34.2331
| -0.1546
| 2
| 2
|
94,751
| 3.83186
| 1.16355
| 1.04025
| 5.216
| 76.79
| -0.2533
| 0.0163
| 0.2696
| 1,184.2479
| 0.14835
| -401.952878
| -401.944735
| -401.943791
| -401.985437
| 31.206
|
CC1COC2(CC12)C#N
|
CC1COC2(C#N)CC12
| false
|
CCC12CCC(C)C1C2
|
C1CC2CC2O1
| 123.155
| 31.567
| 0.93498
| 2
| 0
|
84,745
| 2.09877
| 1.82423
| 1.08042
| 3.5215
| 81.83
| -0.2344
| 0.014
| 0.2484
| 1,155.4337
| 0.171547
| -403.199642
| -403.190568
| -403.189624
| -403.233794
| 33.649
|
CC1C=CCC(=O)N1C
|
CC1C=CCC(=O)N1C
| true
|
CC1CCCC(C)C1C
|
O=C1CC=CCN1
| 125.171
| 35.989
| 0.7932
| 1
| 0
|
24,531
| 3.91616
| 1.77253
| 1.22023
| 6.4721
| 81.41
| -0.215
| -0.069
| 0.146
| 931.8698
| 0.106067
| -395.784418
| -395.778565
| -395.77762
| -395.814445
| 24.034
|
N1C=CN=C2N=CC=C12
|
c1c[nH]c2ccnc-2n1
| false
|
C1CCC2CCCC2C1
|
c1c[nH]c2ccnc-2n1
| 119.127
| 33.0047
| 0.9095
| 2
| 1
|
17,376
| 3.8334
| 1.54526
| 1.28012
| 1.5622
| 74.32
| -0.2322
| 0.0798
| 0.3119
| 1,029.8797
| 0.176202
| -348.968027
| -348.959773
| -348.958828
| -349.00054
| 31.52
|
CC(C)C1OC2CC12
|
CC(C)C1OC2CC21
| false
|
CC(C)C1CC2CC21
|
C1OC2CC12
| 112.172
| 31.606
| 1.4297
| 1
| 0
|
127,061
| 5.47055
| 0.73464
| 0.67387
| 1.3954
| 79.07
| -0.2399
| 0.0253
| 0.2652
| 1,682.5105
| 0.160055
| -419.22169
| -419.212586
| -419.211642
| -419.257165
| 32.284
|
CCOCC1=NNC=C1
|
CCOCc1cc[nH]n1
| false
|
CCCCC1CCCC1
|
c1cn[nH]c1
| 126.159
| 33.9177
| 0.9462
| 2
| 1
|
58,303
| 2.88736
| 0.89127
| 0.8001
| 1.3946
| 86.35
| -0.225
| 0.0691
| 0.2941
| 1,572.5008
| 0.215384
| -405.516891
| -405.506076
| -405.505132
| -405.553189
| 39.822
|
CC(O)C(C)CN1CC1
|
CC(O)C(C)CN1CC1
| true
|
CC(C)C(C)CC1CC1
|
C1CN1
| 129.203
| 37.2848
| 0.3189
| 2
| 1
|
123,089
| 6.37365
| 0.43647
| 0.41735
| 3.4111
| 87.65
| -0.2424
| 0.0363
| 0.2787
| 2,639.2535
| 0.215457
| -405.602333
| -405.590527
| -405.589583
| -405.641609
| 40.801
|
CCCCCCC(N)=O
|
CCCCCCC(N)=O
| true
|
CCCCCCC(C)C
| 129.203
| 37.9534
| 1.4421
| 1
| 1
|
|
117,357
| 3.18584
| 0.73143
| 0.65002
| 2.3901
| 86.74
| -0.2354
| -0.007
| 0.2284
| 1,841.6899
| 0.203722
| -388.305664
| -388.295044
| -388.2941
| -388.344036
| 37.762
|
CCCC(=O)CC1CC1
|
CCCC(=O)CC1CC1
| true
|
CCCC(C)CC1CC1
|
C1CC1
| 126.199
| 37.256
| 2.1557
| 1
| 0
|
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