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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
26,886
| 3.07032
| 1.42563
| 0.9795
| 3.441
| 74.28
| -0.2148
| -0.0459
| 0.1689
| 1,137.4085
| 0.112053
| -457.840014
| -457.831798
| -457.830854
| -457.87395
| 30.079
|
CC1=C(O)OC(=O)C=C1
|
Cc1ccc(=O)oc1O
| false
|
CC1CCC(C)C(C)C1
|
O=c1cccco1
| 126.111
| 31.3798
| 0.65382
| 3
| 1
|
17,532
| 5.26257
| 1.43076
| 1.30248
| 2.4596
| 69.09
| -0.2343
| 0.0758
| 0.3101
| 978.1393
| 0.141643
| -363.792201
| -363.784931
| -363.783987
| -363.82347
| 27.954
|
CC1C2N1CC21CO1
|
CC1C2N1CC21CO1
| true
|
CC1C2CC3(CC3)C12
|
C1C2N1CC21CO1
| 111.144
| 28.639
| -0.1583
| 2
| 0
|
23,792
| 4.15359
| 1.87912
| 1.29379
| 3.8983
| 58.5
| -0.234
| -0.0667
| 0.1673
| 823.7703
| 0.07245
| -434.831863
| -434.825488
| -434.824544
| -434.862822
| 23.329
|
FC1=CC(=N)N=NN1
|
N=c1cc(F)[nH]nn1
| false
|
CC1CCCC(C)C1
|
N=c1cc[nH]nn1
| 114.083
| 22.1954
| -0.57673
| 3
| 2
|
41,972
| 2.38209
| 2.02321
| 1.57943
| 1.3203
| 79.58
| -0.2386
| 0.0715
| 0.31
| 959.1567
| 0.187529
| -387.093679
| -387.086831
| -387.085887
| -387.12456
| 29.122
|
C1CC2OCCC3C1C23
|
C1CC2C3CCC(O1)C23
| false
|
C1CC2CCC3C(C1)C23
|
C1CC2C3CCC(O1)C23
| 124.183
| 34.061
| 1.4313
| 1
| 0
|
60,786
| 2.64844
| 1.1891
| 1.02606
| 2.2372
| 78.18
| -0.2606
| -0.046
| 0.2147
| 1,232.6386
| 0.154484
| -423.000913
| -422.99056
| -422.989616
| -423.035822
| 38.179
|
CC(C)(C#C)C(O)C=O
|
C#CC(C)(C)C(O)C=O
| false
|
CCC(C)C(C)(C)CC
| 126.155
| 34.6848
| 0.2056
| 2
| 1
|
|
22,194
| 1.64389
| 1.16617
| 0.69375
| 3.4519
| 79.48
| -0.2637
| -0.0042
| 0.2595
| 1,596.0334
| 0.156683
| -419.190551
| -419.18018
| -419.179236
| -419.227085
| 36.406
|
CCCC(CC#N)=NO
|
CCCC(CC#N)=NO
| true
|
CCCC(CC)CCC
| 126.159
| 34.3595
| 1.53038
| 3
| 1
|
|
79,527
| 2.94031
| 1.70613
| 1.61886
| 1.5765
| 80.32
| -0.2342
| 0.0844
| 0.3186
| 965.7672
| 0.186277
| -387.098182
| -387.091284
| -387.09034
| -387.128986
| 29.53
|
CC1C2C3CC2OC1C3
|
CC1C2CC3CC(O2)C31
| false
|
CC1C2CC3CC(C2)C31
|
C1C2CC3C1CC3O2
| 124.183
| 34.039
| 1.4297
| 1
| 0
|
87,571
| 2.48751
| 1.43482
| 1.21908
| 1.2563
| 82.88
| -0.2236
| 0.0774
| 0.3009
| 1,154.3798
| 0.182503
| -383.201811
| -383.192916
| -383.191972
| -383.23506
| 34.419
|
CC1NC11C2NC2C1C
|
CC1NC12C(C)C1NC12
| false
|
CC1CC12C(C)C1CC12
|
C1NC12CC1NC12
| 124.187
| 35.2044
| -0.293
| 2
| 2
|
48,512
| 3.47437
| 1.65317
| 1.457
| 3.5806
| 68.3
| -0.2455
| -0.0384
| 0.2071
| 898.4495
| 0.112634
| -420.542217
| -420.535707
| -420.534763
| -420.573503
| 25.529
|
O=CC12C3C4C3C1OC24
|
O=CC12C3OC1C1C3C12
| false
|
CCC12C3CC1C1C3C12
|
O1C2C3C1C1C2C31
| 122.123
| 27.628
| -0.1715
| 2
| 0
|
55,500
| 3.44039
| 0.98446
| 0.77272
| 2.6643
| 72.93
| -0.2501
| -0.0833
| 0.1669
| 1,444.7755
| 0.133738
| -455.210207
| -455.200266
| -455.199322
| -455.246073
| 34.249
|
CC(=N)NC(=O)C(C)=O
|
CC(=N)NC(=O)C(C)=O
| true
|
CC(C)CC(C)C(C)C
| 128.131
| 32.2244
| -0.31123
| 3
| 2
|
|
43,146
| 2.36924
| 2.08876
| 1.68577
| 1.9822
| 73.97
| -0.22
| -0.0197
| 0.2003
| 896.5698
| 0.150891
| -401.943667
| -401.936983
| -401.936039
| -401.974476
| 27.611
|
O=C1C2CCC1N1CC21
|
O=C1C2CCC1N1CC21
| true
|
CC1C2CCC1C1CC21
|
O=C1C2CCC1N1CC21
| 123.155
| 32.013
| 0.0319
| 2
| 0
|
54,142
| 2.34779
| 1.39774
| 1.11246
| 2.1217
| 80.51
| -0.2346
| -0.0143
| 0.2203
| 1,211.5681
| 0.178294
| -424.243104
| -424.232589
| -424.231645
| -424.277926
| 39.279
|
CC(=O)C1(O)CC1(C)C
|
CC(=O)C1(O)CC1(C)C
| true
|
CC(C)C1(C)CC1(C)C
|
C1CC1
| 128.171
| 34.0288
| 0.7364
| 2
| 1
|
94,334
| 2.6274
| 1.25709
| 1.08984
| 3.6848
| 76.77
| -0.2585
| 0.0205
| 0.279
| 1,176.2781
| 0.146899
| -401.932796
| -401.924064
| -401.92312
| -401.966642
| 32.057
|
CC1OCC11CC1C#N
|
CC1OCC12CC2C#N
| false
|
CCC1CC12CCC2C
|
C1CC12COC2
| 123.155
| 31.567
| 0.93498
| 2
| 0
|
129,269
| 5.95884
| 0.99733
| 0.85434
| 3.7031
| 60.96
| -0.2535
| -0.0419
| 0.2116
| 1,226.3585
| 0.077179
| -505.943316
| -505.935792
| -505.934848
| -505.976194
| 26.555
|
N=C1ON=C(NC=O)O1
|
N=c1onc(NC=O)o1
| false
|
CCCC1CCC(C)C1
|
N=c1ocno1
| 129.075
| 24.3104
| -0.68463
| 5
| 2
|
20,933
| 7.4995
| 1.09125
| 0.96564
| 5.829
| 67.87
| -0.2132
| 0.0164
| 0.2296
| 1,177.4428
| 0.132202
| -376.094539
| -376.08677
| -376.085826
| -376.127176
| 27.928
|
CCNC1=CN=NN1
|
CCNc1cnn[nH]1
| false
|
CCCC1CCCC1
|
c1c[nH]nn1
| 112.136
| 30.5464
| 0.2365
| 3
| 2
|
84,267
| 3.17832
| 1.45927
| 1.10153
| 2.9004
| 75.31
| -0.249
| -0.0253
| 0.2237
| 1,086.3704
| 0.136156
| -421.819447
| -421.811724
| -421.81078
| -421.851723
| 29.869
|
OC1C=C2CCC2C1=O
|
O=C1C(O)C=C2CCC12
| false
|
CC1CC2CCC2C1C
|
O=C1CC=C2CCC12
| 124.139
| 31.8208
| 0.2664
| 2
| 1
|
87,176
| 2.44383
| 1.29586
| 1.11423
| 2.5923
| 72.36
| -0.2413
| 0.0079
| 0.2492
| 1,202.9837
| 0.1551
| -460.180274
| -460.170007
| -460.169063
| -460.215866
| 36.678
|
CC(=O)OC1(C)CC1O
|
CC(=O)OC1(C)CC1O
| true
|
CC(C)CC1(C)CC1C
|
C1CC1
| 130.143
| 30.7948
| 0.0728
| 3
| 1
|
82,248
| 2.41197
| 2.09935
| 1.48039
| 1.5736
| 69.32
| -0.2338
| 0.049
| 0.2828
| 922.4263
| 0.150288
| -439.032235
| -439.025276
| -439.024332
| -439.063464
| 28.352
|
OC1C2CN2C2COC12
|
OC1C2OCC2N2CC12
| false
|
CC1C2CCC2C2CC12
|
C1C2OCC2N2CC12
| 127.143
| 30.0288
| -1.1875
| 3
| 1
|
58,279
| 3.14677
| 0.8308
| 0.76504
| 3.5977
| 79.05
| -0.2351
| 0.0361
| 0.2712
| 1,588.559
| 0.192329
| -441.530787
| -441.519919
| -441.518974
| -441.567136
| 39.912
|
CC(C)C(O)CC(N)=O
|
CC(C)C(O)CC(N)=O
| true
|
CC(C)CC(C)C(C)C
| 131.175
| 34.6562
| -0.1213
| 2
| 2
|
|
110,981
| 2.41867
| 1.28492
| 1.14494
| 1.6243
| 79.61
| -0.2486
| 0.0858
| 0.3345
| 1,225.3938
| 0.181136
| -424.16789
| -424.158461
| -424.157517
| -424.201881
| 35.596
|
COC1C2CC1(O)C2C
|
COC1C2CC1(O)C2C
| true
|
CCC1C2CC1(C)C2C
|
C1C2CC1C2
| 128.171
| 33.0178
| 0.4021
| 2
| 1
|
51,030
| 2.0242
| 1.46422
| 1.02577
| 3.1863
| 72.95
| -0.2526
| -0.0414
| 0.2112
| 1,181.8252
| 0.135445
| -417.998531
| -417.989557
| -417.988613
| -418.034015
| 31.493
|
O=CCC1(CNC1)C#N
|
N#CC1(CC=O)CNC1
| false
|
CCCC1(CC)CCC1
|
C1CNC1
| 124.143
| 31.5967
| -0.31142
| 3
| 1
|
8,986
| 6.5969
| 0.99244
| 0.91594
| 2.4288
| 62.49
| -0.2551
| -0.0561
| 0.199
| 1,172.3447
| 0.094074
| -394.794891
| -394.786394
| -394.78545
| -394.829016
| 28.361
|
N=C(NCC=O)C#N
|
N#CC(=N)NCC=O
| false
|
CCCCC(C)CC
| 111.104
| 27.4064
| -0.72425
| 3
| 2
|
|
7,901
| 3.50105
| 2.02782
| 1.38154
| 4.8886
| 52.07
| -0.2852
| -0.0748
| 0.2104
| 838.1683
| 0.083397
| -455.685508
| -455.678706
| -455.677762
| -455.716876
| 24.234
|
CC1OC(=O)C(=O)O1
|
CC1OC(=O)C(=O)O1
| true
|
CC1CC(C)C(C)C1
|
O=C1OCOC1=O
| 116.072
| 21.646
| -0.5676
| 4
| 0
|
65,596
| 3.54912
| 1.24526
| 1.22364
| 2.676
| 68.02
| -0.2735
| 0.0167
| 0.2902
| 1,049.5534
| 0.124107
| -437.883974
| -437.876102
| -437.875158
| -437.916256
| 30.091
|
OC1(CC2OC2C1)C#N
|
N#CC1(O)CC2OC2C1
| false
|
CCC1(C)CC2CC2C1
|
C1CC2OC2C1
| 125.127
| 28.4578
| -0.19772
| 3
| 1
|
118,313
| 2.5597
| 0.79061
| 0.64809
| 1.8787
| 86.87
| -0.2222
| -0.0276
| 0.1947
| 1,803.2217
| 0.167333
| -403.122207
| -403.11092
| -403.109976
| -403.161109
| 37.802
|
CCNC(C=O)C#CC
|
CC#CC(C=O)NCC
| false
|
CCCC(CC)CCC
| 125.171
| 36.9787
| 0.1867
| 2
| 1
|
|
50,226
| 5.13016
| 1.17774
| 1.07498
| 2.0839
| 70.34
| -0.2444
| 0.025
| 0.2694
| 1,086.2429
| 0.125561
| -437.839874
| -437.833054
| -437.83211
| -437.871838
| 26.408
|
O=CN1CC2C3OC2C13
|
O=CN1CC2C3OC2C31
| false
|
CCC1CC2C3CC2C13
|
C1NC2C3OC2C13
| 125.127
| 28.709
| -0.7758
| 2
| 0
|
96,020
| 2.68263
| 1.42562
| 1.08502
| 2.207
| 70
| -0.2516
| 0.0743
| 0.3259
| 1,134.7929
| 0.160304
| -460.131662
| -460.123401
| -460.122456
| -460.165059
| 31.242
|
OC1COCC1C1CO1
|
OC1COCC1C1CO1
| true
|
CC1CCCC1C1CC1
|
C1CC(C2CO2)CO1
| 130.143
| 30.0558
| -0.6075
| 3
| 1
|
20,790
| 3.10329
| 1.80993
| 1.25003
| 4.6457
| 70.49
| -0.2375
| 0.0059
| 0.2434
| 994.0792
| 0.142841
| -360.060772
| -360.052448
| -360.051504
| -360.094791
| 29.14
|
CCC1=C(C)N=NN1
|
CCc1[nH]nnc1C
| false
|
CCC1CCCC1C
|
c1c[nH]nn1
| 111.148
| 30.4977
| 0.67552
| 2
| 1
|
62,418
| 2.46294
| 1.56098
| 1.34023
| 2.1445
| 72.38
| -0.2333
| -0.027
| 0.2063
| 1,007.299
| 0.110019
| -420.569962
| -420.561539
| -420.560595
| -420.602808
| 31.654
|
OC1(C#C)C2CC2C1=O
|
C#CC1(O)C(=O)C2CC21
| false
|
CCC1(C)C(C)C2CC21
|
O=C1CC2CC12
| 122.123
| 30.3868
| -0.4305
| 2
| 1
|
125,522
| 4.87901
| 0.83362
| 0.75385
| 2.9362
| 71.43
| -0.2755
| -0.0183
| 0.2572
| 1,498.1378
| 0.135909
| -451.314982
| -451.305679
| -451.304735
| -451.351145
| 31.273
|
CC1=NN(CCO)N=N1
|
Cc1nnn(CCO)n1
| false
|
CCCC1CCC(C)C1
|
c1nn[nH]n1
| 128.135
| 29.6398
| -1.02618
| 5
| 1
|
100,997
| 2.56554
| 1.02452
| 0.95238
| 1.9833
| 87.93
| -0.2419
| 0.0679
| 0.3098
| 1,439.9416
| 0.227207
| -389.479969
| -389.469203
| -389.468259
| -389.515948
| 39.727
|
CCC(C)C1(C)COC1
|
CCC(C)C1(C)COC1
| true
|
CCC(C)C1(C)CCC1
|
C1COC1
| 128.215
| 38.381
| 2.069
| 1
| 0
|
50,002
| 3.75116
| 1.06925
| 1.00889
| 1.6463
| 71.04
| -0.2504
| -0.0452
| 0.2053
| 1,192.9274
| 0.122852
| -437.814561
| -437.806857
| -437.805913
| -437.847206
| 28.896
|
O=CC1OC11CN2CC12
|
O=CC1OC12CN1CC12
| false
|
CCC1CC12CC1CC12
|
C1C2N1CC21CO1
| 125.127
| 29.029
| -0.9793
| 3
| 0
|
86,539
| 3.11601
| 1.00933
| 0.95266
| 1.4425
| 88.81
| -0.2391
| 0.0774
| 0.3165
| 1,436.6879
| 0.226432
| -389.495332
| -389.484621
| -389.483677
| -389.53063
| 40.615
|
CC1CC(O1)C(C)(C)C
|
CC1CC(C(C)(C)C)O1
| false
|
CC1CC(C(C)(C)C)C1
|
C1COC1
| 128.215
| 38.407
| 2.2099
| 1
| 0
|
30,193
| 4.56501
| 1.11886
| 0.94619
| 3.5911
| 84.34
| -0.2054
| 0.0435
| 0.2488
| 1,285.7144
| 0.160206
| -382.090703
| -382.082176
| -382.081232
| -382.124167
| 31.73
|
CC1CC2=NC(C)=CN12
|
Cc1cn2c(n1)CC2C
| false
|
CC1CC2CC(C)C2C1
|
c1cn2c(n1)CC2
| 122.171
| 35.379
| 1.30862
| 2
| 0
|
71,505
| 3.08068
| 1.5862
| 1.41998
| 1.6354
| 73.75
| -0.2433
| 0.0127
| 0.256
| 970.5511
| 0.137725
| -417.960182
| -417.953105
| -417.952161
| -417.99148
| 28.398
|
CC12NC3C1OC(=N)C23
|
CC12NC3C1OC(=N)C32
| false
|
CC1CC2C3CC2(C)C13
|
N=C1OC2C3NC2C13
| 124.143
| 31.4184
| -0.27723
| 3
| 2
|
86,130
| 2.32928
| 1.59908
| 1.01481
| 3.0809
| 69.75
| -0.2317
| -0.0992
| 0.1325
| 1,162.4689
| 0.133236
| -458.995015
| -458.985927
| -458.984983
| -459.029182
| 32.568
|
CC1OC(C)C(=O)C1=O
|
CC1OC(C)C(=O)C1=O
| true
|
CC1CC(C)C(C)C1C
|
O=C1COCC1=O
| 128.127
| 30.023
| -0.0682
| 3
| 0
|
34,473
| 1.93484
| 1.72105
| 0.93026
| 4.3958
| 88.42
| -0.2453
| -0.065
| 0.1803
| 1,210.1207
| 0.124636
| -363.6226
| -363.614233
| -363.613288
| -363.6558
| 30.892
|
C#CC1=C(CCC1)C#N
|
C#CC1=C(C#N)CCC1
| false
|
CCC1CCCC1CC
|
C1=CCCC1
| 117.151
| 35.323
| 1.62368
| 1
| 0
|
100,892
| 2.34244
| 1.05539
| 0.76559
| 2.1258
| 79.97
| -0.2475
| 0.0278
| 0.2753
| 1,506.3854
| 0.180752
| -420.405849
| -420.394769
| -420.393825
| -420.442443
| 38.825
|
CNC(C#N)C(C)CO
|
CNC(C#N)C(C)CO
| true
|
CCC(C)C(CC)CC
| 128.175
| 34.7105
| -0.27362
| 3
| 2
|
|
78,099
| 2.69419
| 1.14731
| 0.94168
| 3.8378
| 76.99
| -0.2432
| -0.0199
| 0.2233
| 1,285.5088
| 0.157139
| -423.002366
| -422.993173
| -422.992229
| -423.036447
| 34.127
|
CC1C2C(CC12O)C=O
|
CC1C2C(C=O)CC12O
| false
|
CCC1CC2(C)C(C)C12
|
C1CC2CC12
| 126.155
| 31.7748
| 0.2022
| 2
| 1
|
105,367
| 2.99348
| 0.98331
| 0.82268
| 2.4087
| 78.13
| -0.2619
| 0.0805
| 0.3424
| 1,451.4499
| 0.180725
| -424.185242
| -424.175652
| -424.174708
| -424.220495
| 35.103
|
CCC1(CC2CO2)CO1
|
CCC1(CC2CO2)CO1
| true
|
CCC1(CC2CC2)CC1
|
C1OC1CC1CO1
| 128.171
| 33.331
| 0.9543
| 2
| 0
|
117,462
| 5.46924
| 0.63725
| 0.6106
| 3.5163
| 76.25
| -0.2678
| 0.0111
| 0.2789
| 1,853.538
| 0.157477
| -456.34809
| -456.33782
| -456.336876
| -456.385188
| 35.005
|
CCOC(=N)COC=N
|
CCOC(=N)COC=N
| true
|
CCCCC(C)CCC
| 130.147
| 34.0884
| 0.62384
| 4
| 2
|
|
112,589
| 3.40923
| 0.92448
| 0.85829
| 2.3971
| 81.44
| -0.2253
| 0.026
| 0.2513
| 1,435.951
| 0.170648
| -399.311456
| -399.301788
| -399.300843
| -399.346092
| 35.477
|
CCN1CC(N)(C1)C#N
|
CCN1CC(N)(C#N)C1
| false
|
CCC1CC(C)(CC)C1
|
C1CNC1
| 125.175
| 34.6454
| -0.45702
| 3
| 1
|
19,341
| 4.06096
| 1.8324
| 1.51561
| 3.2701
| 70.42
| -0.2236
| -0.0157
| 0.2079
| 852.0211
| 0.130462
| -346.547035
| -346.54035
| -346.539406
| -346.577742
| 26.403
|
O=CC12CC1C1CC21
|
O=CC12CC1C1CC12
| false
|
CCC12CC1C1CC12
|
C1C2C1C1CC21
| 108.14
| 28.201
| 0.8413
| 1
| 0
|
20,304
| 4.1415
| 1.79512
| 1.65042
| 1.1861
| 67.15
| -0.2264
| 0.0853
| 0.3117
| 842.392
| 0.143271
| -363.778876
| -363.771986
| -363.771041
| -363.810132
| 26.327
|
C1OC1C1C2CCN12
|
C1OC1C1C2CCN21
| false
|
C1CC1C1C2CCC21
|
C1OC1C1C2CCN21
| 111.144
| 28.639
| -0.1583
| 2
| 0
|
43,042
| 2.53812
| 2.27626
| 1.66065
| 2.9239
| 75.45
| -0.2183
| -0.0179
| 0.2004
| 858.3456
| 0.139291
| -384.695008
| -384.688908
| -384.687964
| -384.725172
| 26.093
|
O=C1C2CC3C2C=CC13
|
O=C1C2C=CC3C1CC23
| false
|
CC1C2CC3C1CCC23
|
O=C1C2C=CC3C1CC23
| 120.151
| 32.724
| 1.0074
| 1
| 0
|
5,447
| 3.76974
| 1.90923
| 1.26736
| 1.7098
| 69.51
| -0.1882
| 0.0287
| 0.2169
| 885.64
| 0.095714
| -361.469525
| -361.462279
| -361.461335
| -361.500638
| 27.782
|
OC1=C(C=CN1)C#C
|
C#Cc1cc[nH]c1O
| false
|
CCC1CCCC1C
|
c1cc[nH]c1
| 107.112
| 30.3925
| 0.7016
| 1
| 2
|
121,821
| 3.06879
| 0.71442
| 0.67415
| 2.9608
| 83.23
| -0.2484
| -0.0228
| 0.2256
| 1,804.7612
| 0.201192
| -425.446034
| -425.434345
| -425.4334
| -425.483838
| 41.108
|
CCCCC(C)(O)C=O
|
CCCCC(C)(O)C=O
| true
|
CCCCC(C)(C)CC
| 130.187
| 36.2128
| 1.1265
| 2
| 1
|
|
73,869
| 2.26232
| 1.64314
| 1.05916
| 2.3195
| 81.9
| -0.2259
| 0.0075
| 0.2334
| 1,179.9702
| 0.171139
| -403.156706
| -403.147591
| -403.146647
| -403.190437
| 33.815
|
CC1=C(C)CN=COC1
|
CC1=C(C)COC=NC1
| false
|
CC1CCCCCC1C
|
C1=CCOC=NC1
| 125.171
| 37.685
| 1.3813
| 2
| 0
|
7,641
| 4.26932
| 1.10708
| 0.95635
| 1.3334
| 78.63
| -0.2525
| 0.0782
| 0.3307
| 1,285.7702
| 0.199032
| -350.202828
| -350.193472
| -350.192528
| -350.236651
| 35.175
|
CC(C)C1CC(O)C1
|
CC(C)C1CC(O)C1
| true
|
CC1CC(C(C)C)C1
|
C1CCC1
| 114.188
| 33.5688
| 1.4133
| 1
| 1
|
59,865
| 2.99414
| 0.82494
| 0.76113
| 3.2641
| 87.82
| -0.2375
| 0.0394
| 0.2769
| 1,691.1058
| 0.214894
| -405.604624
| -405.592966
| -405.592022
| -405.643435
| 41.545
|
CC(C)NC(=O)C(C)C
|
CC(C)NC(=O)C(C)C
| true
|
CC(C)CC(C)C(C)C
| 129.203
| 38.1167
| 1.167
| 1
| 1
|
|
60,004
| 3.69857
| 0.66391
| 0.6509
| 4.142
| 90.32
| -0.3102
| 0.0353
| 0.3455
| 1,848.2595
| 0.215473
| -368.448932
| -368.43774
| -368.436796
| -368.485752
| 40.524
|
CC(C)CC(C)CC#N
|
CC(C)CC(C)CC#N
| true
|
CCCC(C)CC(C)C
| 125.215
| 38.849
| 2.58228
| 1
| 0
|
|
131,474
| 3.38503
| 1.65276
| 1.16789
| 1.1533
| 74.01
| -0.2261
| -0.0346
| 0.1915
| 990.4328
| 0.115604
| -416.821247
| -416.814433
| -416.813489
| -416.852486
| 26.645
|
OC1C=CN2N=CC=C12
|
OC1C=Cn2nccc21
| false
|
CC1CCC2CCCC12
|
C1=Cn2nccc2C1
| 122.127
| 32.5168
| 0.4008
| 3
| 1
|
25,606
| 7.07755
| 0.72911
| 0.66378
| 1.862
| 68.42
| -0.2222
| -0.0372
| 0.1851
| 1,564.4093
| 0.111181
| -457.775294
| -457.767081
| -457.766136
| -457.809511
| 28.845
|
O=CCOC1=COC=C1
|
O=CCOc1ccoc1
| false
|
CCCCC1CCCC1
|
c1ccoc1
| 126.111
| 30.267
| 0.8573
| 3
| 0
|
63,043
| 2.56674
| 1.97334
| 1.52884
| 1.2841
| 81.31
| -0.2524
| 0.0784
| 0.3308
| 964.0565
| 0.184186
| -387.056547
| -387.049037
| -387.048093
| -387.087713
| 31.996
|
CC1(O)C2CC3C2CC13
|
CC1(O)C2CC3C2CC31
| false
|
CC1(C)C2CC3C2CC31
|
C1C2CC3C1CC23
| 124.183
| 33.8178
| 1.0232
| 1
| 1
|
111,974
| 3.25123
| 1.08595
| 0.897
| 1.3639
| 87.76
| -0.2348
| 0.0267
| 0.2616
| 1,404.7029
| 0.20523
| -388.306541
| -388.296703
| -388.295759
| -388.341014
| 37.527
|
CCC1C=CC(C)C1O
|
CCC1C=CC(C)C1O
| true
|
CCC1CCC(C)C1C
|
C1=CCCC1
| 126.199
| 38.0918
| 1.5794
| 1
| 1
|
19,536
| 3.62841
| 1.8498
| 1.66589
| 2.3667
| 59.33
| -0.2481
| 0.0804
| 0.3285
| 826.0655
| 0.13165
| -420.837383
| -420.830389
| -420.829445
| -420.868905
| 26.254
|
OCC1C2OCOC12
|
OCC1C2OCOC12
| true
|
CCC1C2CCCC12
|
C1OC2CC2O1
| 116.116
| 25.1888
| -0.65
| 3
| 1
|
72,548
| 2.58756
| 1.67149
| 1.65451
| 0.986
| 69.27
| -0.2521
| 0.0602
| 0.3123
| 941.9997
| 0.161529
| -460.172636
| -460.165049
| -460.164105
| -460.204755
| 30.267
|
OC12CCC(OC1)OC2
|
OC12CCC(OC1)OC2
| true
|
CC12CCC(CC1)CC2
|
C1CC2OCC1CO2
| 130.143
| 29.8758
| -0.1158
| 3
| 1
|
113,005
| 2.09569
| 1.33832
| 1.12091
| 3.3158
| 78.92
| -0.2421
| -0.0307
| 0.2115
| 1,245.5954
| 0.180221
| -424.222845
| -424.212926
| -424.211982
| -424.25813
| 35.627
|
CCC1OC(C=O)C1C
|
CCC1OC(C=O)C1C
| true
|
CCC1CC(CC)C1C
|
C1COC1
| 128.171
| 34.18
| 0.9988
| 2
| 0
|
32,566
| 1.94552
| 1.8776
| 1.03883
| 3.706
| 78.07
| -0.1838
| 0.0468
| 0.2306
| 1,175.8162
| 0.159639
| -419.280511
| -419.271142
| -419.270198
| -419.314995
| 34.203
|
CCN1C(=O)NC=C1C
|
CCn1c(C)c[nH]c1=O
| false
|
CCC1C(C)CCC1C
|
O=c1[nH]cc[nH]1
| 126.159
| 35.4637
| 0.50472
| 2
| 1
|
54,818
| 2.77708
| 1.48697
| 1.38833
| 3.1226
| 75.67
| -0.2284
| 0.0163
| 0.2447
| 1,019.8169
| 0.149098
| -401.978676
| -401.970639
| -401.969695
| -402.011973
| 31.129
|
NC(=O)C1C2CC=CC12
|
NC(=O)C1C2C=CCC21
| false
|
CC(C)C1C2CCCC21
|
C1=CC2CC2C1
| 123.155
| 33.4214
| 0.2938
| 1
| 1
|
22,882
| 2.77985
| 1.30463
| 0.99767
| 1.1929
| 79.47
| -0.2293
| -0.035
| 0.1943
| 1,202.9864
| 0.147014
| -439.058356
| -439.04937
| -439.048426
| -439.09207
| 33.694
|
CC1C=CC(=NO)C1O
|
CC1C=CC(=NO)C1O
| true
|
CCC1CCC(C)C1C
|
N=C1C=CCC1
| 127.143
| 33.5323
| 0.3834
| 3
| 2
|
31,627
| 3.50717
| 1.09408
| 0.88689
| 4.559
| 76.45
| -0.2054
| 0.0267
| 0.2322
| 1,340.3314
| 0.147303
| -439.152623
| -439.143459
| -439.142515
| -439.187069
| 32.613
|
CCC1=CN(C)C(=O)O1
|
CCc1cn(C)c(=O)o1
| false
|
CCC1CC(C)C(C)C1
|
O=c1[nH]cco1
| 127.143
| 33.327
| 0.5407
| 3
| 0
|
111,754
| 2.32302
| 1.16673
| 0.93233
| 1.574
| 85.98
| -0.2452
| 0.0704
| 0.3156
| 1,390.3007
| 0.205615
| -388.262031
| -388.252288
| -388.251343
| -388.296849
| 36.761
|
CCC1C2CCC12CO
|
CCC1C2CCC12CO
| true
|
CCC1C2CCC12CC
|
C1CC2CC12
| 126.199
| 36.0238
| 1.4149
| 1
| 1
|
53,670
| 2.91376
| 0.83639
| 0.74516
| 2.8395
| 79.67
| -0.2342
| 0.0307
| 0.265
| 1,595.0259
| 0.155967
| -422.962376
| -422.951961
| -422.951016
| -423.000683
| 36.08
|
CC#CCOC1CC1O
|
CC#CCOC1CC1O
| true
|
CCCCCC1CC1C
|
C1CC1
| 126.155
| 33.8138
| 0.1595
| 2
| 1
|
124,035
| 3.7946
| 1.62844
| 1.15826
| 2.4227
| 74.32
| -0.1964
| -0.0082
| 0.1882
| 988.2335
| 0.11663
| -416.829493
| -416.822896
| -416.821952
| -416.86047
| 25.948
|
C1OC2=C(C=NN2)C=C1
|
C1=Cc2cn[nH]c2OC1
| false
|
C1CCC2CCCC2C1
|
C1=Cc2cn[nH]c2OC1
| 122.127
| 33.1167
| 0.8153
| 2
| 1
|
112,785
| 2.41232
| 1.20852
| 0.91575
| 2.3518
| 77.27
| -0.2535
| 0.0376
| 0.2911
| 1,295.3374
| 0.157297
| -422.972104
| -422.962464
| -422.96152
| -423.006655
| 35.854
|
OCC1CC(O)C1C#C
|
C#CC1C(O)CC1CO
| false
|
CCC1CC(C)C1CC
|
C1CCC1
| 126.155
| 33.5226
| -0.3911
| 2
| 2
|
24,596
| 5.05083
| 1.13382
| 0.95493
| 2.1315
| 76.35
| -0.1957
| 0.0308
| 0.2265
| 1,209.6698
| 0.138474
| -418.019168
| -418.011626
| -418.010682
| -418.051936
| 27.788
|
C1CN(C1)C1=NC=CO1
|
c1coc(N2CCC2)n1
| false
|
C1CCC(C2CCC2)C1
|
c1coc(N2CCC2)n1
| 124.143
| 33.333
| 0.8847
| 3
| 0
|
98,270
| 2.60513
| 1.01363
| 0.90812
| 3.9897
| 79.69
| -0.2536
| 0.0222
| 0.2758
| 1,441.1851
| 0.192003
| -441.528774
| -441.517622
| -441.516678
| -441.565586
| 39.631
|
CNC(=O)C(O)C(C)C
|
CNC(=O)C(O)C(C)C
| true
|
CCC(C)C(C)C(C)C
| 131.175
| 34.9115
| -0.2507
| 2
| 2
|
|
6,028
| 2.43207
| 1.75664
| 1.46262
| 2.8121
| 70.85
| -0.2498
| -0.0249
| 0.2249
| 1,001.2866
| 0.172595
| -386.157331
| -386.147143
| -386.146198
| -386.191962
| 36.744
|
CC(C)C(C)(O)C=O
|
CC(C)C(C)(O)C=O
| true
|
CCC(C)(C)C(C)C
| 116.16
| 31.5258
| 0.5923
| 2
| 1
|
|
62,330
| 4.27044
| 1.31495
| 1.17115
| 3.2492
| 70.66
| -0.2396
| 0.0205
| 0.2602
| 1,027.9022
| 0.110209
| -420.493594
| -420.486181
| -420.485237
| -420.525056
| 30.028
|
OC1(C#C)C2C3OC3C12
|
C#CC1(O)C2C3OC3C21
| false
|
CCC1(C)C2C3CC3C21
|
C1C2C1C1OC21
| 122.123
| 29.4238
| -0.6223
| 2
| 1
|
40,445
| 3.88238
| 1.22685
| 1.09693
| 1.2319
| 74.85
| -0.2309
| 0.0872
| 0.3181
| 1,150.1917
| 0.160054
| -422.989951
| -422.982153
| -422.981208
| -423.022483
| 30.256
|
C1OC1C12CC1CCO2
|
C1CC2CC2(C2CO2)O1
| false
|
C1CC2CC2(C2CC2)C1
|
C1CC2CC2(C2CO2)O1
| 126.155
| 31.147
| 0.5642
| 2
| 0
|
65,081
| 3.05336
| 1.3251
| 1.18326
| 1.9668
| 85.51
| -0.2248
| 0.0752
| 0.3001
| 1,162.0932
| 0.194976
| -367.123481
| -367.115081
| -367.114137
| -367.156583
| 33.492
|
CC1(CC1)C12CN(C1)C2
|
CC1(C23CN(C2)C3)CC1
| false
|
CC1(C23CC(C2)C3)CC1
|
C1CC1C12CN(C1)C2
| 123.199
| 36.214
| 1.1021
| 1
| 0
|
109,672
| 2.00289
| 1.2409
| 1.05098
| 1.2558
| 82.79
| -0.2317
| 0.0775
| 0.3092
| 1,346.0549
| 0.202271
| -425.40336
| -425.392211
| -425.391267
| -425.439419
| 40.435
|
CCC1(O)C(C)C1OC
|
CCC1(O)C(C)C1OC
| true
|
CCC1C(C)C1(C)CC
|
C1CC1
| 130.187
| 35.2018
| 0.7922
| 2
| 1
|
127,211
| 2.41912
| 2.05032
| 1.11753
| 2.6176
| 62.29
| -0.2757
| -0.0918
| 0.1839
| 979.9709
| 0.089977
| -486.093468
| -486.085683
| -486.084739
| -486.126867
| 27.191
|
CN1C(=O)NN=NC1=O
|
Cn1c(=O)nn[nH]c1=O
| false
|
CC1CCCC(C)C1C
|
O=c1nn[nH]c(=O)[nH]1
| 128.091
| 27.8937
| -2.1364
| 5
| 1
|
128,511
| 3.00181
| 1.31867
| 0.94421
| 2.0421
| 75.46
| -0.2062
| 0.0439
| 0.2501
| 1,239.0407
| 0.147886
| -435.272457
| -435.262713
| -435.261769
| -435.307644
| 34.389
|
COC1=C(N)C(C)=NN1
|
COc1[nH]nc(C)c1N
| false
|
CCC1CCC(C)C1C
|
c1cn[nH]c1
| 127.147
| 34.2891
| 0.30892
| 3
| 2
|
103,566
| 2.31165
| 1.2381
| 1.12351
| 2.9065
| 83.66
| -0.255
| 0.0329
| 0.2878
| 1,274.0361
| 0.192522
| -404.370872
| -404.360769
| -404.359825
| -404.405612
| 37.733
|
CCC1(C)OC(=N)C1C
|
CCC1(C)OC(=N)C1C
| true
|
CCC1(C)CC(C)C1C
|
N=C1CCO1
| 127.187
| 36.6717
| 1.79867
| 2
| 1
|
81,436
| 3.36328
| 1.42278
| 1.31966
| 2.7584
| 74.15
| -0.2405
| 0.0764
| 0.3169
| 1,044.7267
| 0.159511
| -422.965724
| -422.95803
| -422.957086
| -422.997235
| 31.583
|
CC1C2OC1C1(O)CC21
|
CC1C2OC1C1(O)CC21
| true
|
CC1C2CC1C1(C)CC21
|
C1C2OC1C1CC21
| 126.155
| 30.8818
| 0.1545
| 2
| 1
|
61,295
| 4.48461
| 0.74726
| 0.67466
| 5.9592
| 74.71
| -0.2504
| 0.0193
| 0.2697
| 1,602.8255
| 0.146558
| -439.091247
| -439.081732
| -439.080788
| -439.126131
| 34.837
|
[NH3+]C(CC#C)CC([O-])=O
|
C#CCC([NH3+])CC(=O)[O-]
| false
|
CCCC(C)CC(C)C
| 127.143
| 29.7501
| -2.2398
| 2
| 1
|
|
53,012
| 4.35564
| 0.91425
| 0.85162
| 1.3498
| 78.79
| -0.2198
| 0.0353
| 0.2551
| 1,404.9729
| 0.134634
| -421.773718
| -421.765005
| -421.764061
| -421.808307
| 31.327
|
CC#CC12CC1OCO2
|
CC#CC12CC1OCO2
| true
|
CCCC12CCCC1C2
|
C1OC2CC2O1
| 124.139
| 31.623
| 0.5251
| 2
| 0
|
121,728
| 6.63414
| 0.50068
| 0.4737
| 1.3926
| 84.31
| -0.2444
| -0.0098
| 0.2346
| 2,384.851
| 0.202016
| -425.444655
| -425.433014
| -425.43207
| -425.483609
| 39.347
|
CCCC(=O)CCOC
|
CCCC(=O)CCOC
| true
|
CCCCC(C)CCC
| 130.187
| 36.408
| 1.3921
| 2
| 0
|
|
133,775
| 3.22943
| 1.00134
| 0.93163
| 1.1141
| 51.05
| -0.2801
| 0.0584
| 0.3385
| 1,220.4148
| 0.095903
| -605.295985
| -605.28731
| -605.286366
| -605.330995
| 30.326
|
OCC1OC1C(F)(F)F
|
OCC1OC1C(F)(F)F
| true
|
CCC1CC1C(C)(C)C
|
C1CO1
| 142.076
| 21.8018
| 0.3084
| 2
| 1
|
93,172
| 2.85568
| 1.34405
| 0.9515
| 4.0016
| 69.64
| -0.2397
| -0.0886
| 0.1511
| 1,199.3164
| 0.13446
| -458.992025
| -458.983468
| -458.982524
| -459.025839
| 31.382
|
CC1CC(=O)C(=O)CO1
|
CC1CC(=O)C(=O)CO1
| true
|
CC1CCC(C)C(C)C1
|
O=C1CCOCC1=O
| 128.127
| 30.045
| -0.0666
| 3
| 0
|
119,708
| 2.95645
| 0.98311
| 0.88314
| 1.4034
| 86.55
| -0.2275
| 0.078
| 0.3055
| 1,480.8619
| 0.204602
| -388.261174
| -388.251305
| -388.250361
| -388.296231
| 36.699
|
CCCC12OCC1C2C
|
CCCC12OCC1C2C
| true
|
CCCC12CCC1C2C
|
C1OC2CC12
| 126.199
| 36.245
| 1.8214
| 1
| 0
|
8,168
| 2.97746
| 2.56854
| 1.76849
| 2.5779
| 64.32
| -0.2476
| -0.0167
| 0.2309
| 770.8704
| 0.131851
| -383.753585
| -383.747124
| -383.74618
| -383.783821
| 26.296
|
OC12CC(C1)CC2=O
|
O=C1CC2CC1(O)C2
| false
|
CC1CC2CC1(C)C2
|
O=C1CC2CC1C2
| 112.128
| 27.2978
| 0.1003
| 2
| 1
|
47,445
| 3.00558
| 1.40719
| 1.03468
| 3.6811
| 76.26
| -0.2267
| 0.0645
| 0.2912
| 1,168.4334
| 0.16191
| -419.23898
| -419.230706
| -419.229761
| -419.272545
| 30.928
|
O=C1NCCN1C1CC1
|
O=C1NCCN1C1CC1
| true
|
CC1CCCC1C1CC1
|
O=C1NCCN1C1CC1
| 126.159
| 33.1267
| 0.174
| 1
| 1
|
12,438
| 3.39657
| 1.91437
| 1.33293
| 3.6026
| 69.72
| -0.2363
| 0.0021
| 0.2384
| 916.8435
| 0.144567
| -363.899429
| -363.892094
| -363.89115
| -363.931278
| 27.777
|
O=C1CCC=CCN1
|
O=C1CCC=CCN1
| true
|
CC1CCCCCC1
|
O=C1CCC=CCN1
| 111.144
| 31.3837
| 0.4526
| 1
| 1
|
127,872
| 2.44751
| 1.56853
| 0.96737
| 0.8383
| 82.85
| -0.2267
| -0.0551
| 0.1716
| 1,191.3075
| 0.135227
| -417.984961
| -417.976326
| -417.975382
| -418.018507
| 31.377
|
CN=C1C=NOC=C1C
|
CN=c1cnocc1C
| false
|
CCC1CCCCC1C
|
N=c1cconc1
| 124.143
| 32.727
| 0.51352
| 3
| 0
|
57,205
| 2.60468
| 1.28804
| 1.01695
| 3.2526
| 78.49
| -0.2434
| -0.0233
| 0.2201
| 1,257.639
| 0.179705
| -424.235146
| -424.225198
| -424.224253
| -424.270194
| 37.529
|
CC(C(C)=O)C1(O)CC1
|
CC(=O)C(C)C1(O)CC1
| false
|
CC(C)C(C)C1(C)CC1
|
C1CC1
| 128.171
| 34.0288
| 0.7364
| 2
| 1
|
23,797
| 4.18513
| 1.89398
| 1.3039
| 0.9918
| 54.51
| -0.2693
| -0.1097
| 0.1596
| 807.8146
| 0.05902
| -454.691967
| -454.68582
| -454.684875
| -454.722557
| 22.446
|
FC1=CC(=N)ON=N1
|
N=c1cc(F)nno1
| false
|
CC1CCCC(C)C1
|
N=c1ccnno1
| 115.067
| 20.1107
| -0.31183
| 4
| 1
|
76,382
| 2.54168
| 1.20858
| 1.1514
| 5.2663
| 68.91
| -0.2486
| 0.019
| 0.2676
| 1,175.6938
| 0.146818
| -476.245723
| -476.236346
| -476.235402
| -476.279807
| 34.786
|
CC1C([NH3+])C1(O)C([O-])=O
|
CC1C([NH3+])C1(O)C(=O)[O-]
| false
|
CC(C)C1(C)C(C)C1C
|
C1CC1
| 131.131
| 25.7969
| -3.2724
| 3
| 2
|
92,822
| 2.85446
| 1.66188
| 1.23383
| 1.6293
| 81.95
| -0.2342
| 0.0188
| 0.253
| 1,043.3136
| 0.16136
| -385.906025
| -385.898559
| -385.897615
| -385.937678
| 30.306
|
OC1CC=C2CC=CC12
|
OC1CC=C2CC=CC21
| false
|
CC1CCC2CCCC12
|
C1=CC2CCC=C2C1
| 122.167
| 35.9538
| 1.2535
| 1
| 1
|
26,430
| 4.25881
| 1.08249
| 0.9064
| 1.8506
| 80.93
| -0.1991
| 0.007
| 0.2062
| 1,265.4978
| 0.136909
| -418.032731
| -418.02421
| -418.023266
| -418.066791
| 30.736
|
CN(C=N)C1=CC=CO1
|
CN(C=N)c1ccco1
| false
|
CCC(C)C1CCCC1
|
c1ccoc1
| 124.143
| 35.8947
| 1.32287
| 2
| 1
|
122,694
| 4.64901
| 0.57339
| 0.56144
| 2.8246
| 85.85
| -0.2422
| -0.0593
| 0.1829
| 2,041.8185
| 0.180793
| -420.430715
| -420.419985
| -420.419041
| -420.467767
| 37.861
|
CCCCN=C(N)C=O
|
CCCCN=C(N)C=O
| true
|
CCCCCC(C)CC
| 128.175
| 37.4614
| 0.3426
| 2
| 1
|
|
40,608
| 3.86843
| 1.21078
| 1.15018
| 2.4579
| 80.33
| -0.2166
| 0.0666
| 0.2832
| 1,139.0206
| 0.160033
| -381.93182
| -381.924358
| -381.923413
| -381.964034
| 29.755
|
C1CN1C1C2C3CN3C12
|
C1CN1C1C2C3CN3C21
| false
|
C1CC1C1C2C3CC3C12
|
C1CN1C1C2C3CN3C21
| 122.171
| 33.133
| -0.6332
| 2
| 0
|
69,146
| 2.72968
| 1.6743
| 1.31555
| 4.309
| 68.59
| -0.2334
| -0.0432
| 0.1902
| 987.219
| 0.124004
| -437.8495
| -437.842032
| -437.841087
| -437.881264
| 29.003
|
CC12NC1C(=O)C1OC21
|
CC12NC1C(=O)C1OC12
| false
|
CC1C2CC2C2(C)CC12
|
O=C1C2NC2C2OC12
| 125.127
| 28.9967
| -0.933
| 3
| 1
|
37,684
| 3.22182
| 2.43688
| 2.00422
| 1.4899
| 77.97
| -0.2183
| 0.0785
| 0.2968
| 774.1439
| 0.151502
| -364.692141
| -364.686801
| -364.685857
| -364.721335
| 24.62
|
C1C2C3C4C5CC1(C24)N35
|
C1C2C3C4C5CC1(C24)N53
| false
|
C1C2C3C4C5CC1(C24)C53
|
C1C2C3C4C5CC1(C24)N53
| 119.167
| 31.85
| 0.4612
| 1
| 0
|
4,826
| 4.77788
| 1.34133
| 1.10305
| 2.0378
| 68.48
| -0.2155
| 0.0223
| 0.2377
| 1,066.4404
| 0.131752
| -379.964915
| -379.956892
| -379.955948
| -379.997929
| 28.636
|
CC1=NC=C(CO)N1
|
Cc1ncc(CO)[nH]1
| false
|
CCC1CCC(C)C1
|
c1c[nH]cn1
| 112.132
| 29.2475
| 0.21042
| 2
| 2
|
59,069
| 2.1049
| 1.36068
| 1.03712
| 3.7454
| 79.93
| -0.2719
| 0.026
| 0.2979
| 1,250.485
| 0.169077
| -403.155295
| -403.145203
| -403.144259
| -403.190414
| 36.721
|
CC(C)C1C(O)C1C#N
|
CC(C)C1C(O)C1C#N
| true
|
CCC1C(C)C1C(C)C
|
C1CC1
| 125.171
| 33.4378
| 0.77288
| 2
| 1
|
132,308
| 2.10668
| 1.57741
| 0.90912
| 3.7481
| 64.83
| -0.2637
| -0.0458
| 0.2179
| 1,141.8947
| 0.07521
| -510.148988
| -510.140216
| -510.139272
| -510.183507
| 30.378
|
NC1=NC(=N)OC(F)=N1
|
N=c1nc(N)nc(F)o1
| false
|
CC1CC(C)CC(C)C1
|
N=c1ncnco1
| 130.082
| 24.5231
| -0.72963
| 5
| 2
|
122,219
| 2.44659
| 0.892
| 0.75143
| 0.8131
| 90.46
| -0.2492
| 0.0805
| 0.3296
| 1,690.7578
| 0.226914
| -389.48056
| -389.469505
| -389.468561
| -389.517701
| 40.037
|
CCOCC1(CC)CC1
|
CCOCC1(CC)CC1
| true
|
CCCCC1(CC)CC1
|
C1CC1
| 128.215
| 38.451
| 2.2131
| 1
| 0
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.