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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
45,185
| 2.87399
| 1.86934
| 1.58709
| 3.7815
| 74.74
| -0.2348
| 0.0257
| 0.2605
| 903.1861
| 0.151733
| -401.958303
| -401.951919
| -401.950975
| -401.988773
| 27.189
|
O=C1NC2CC3C2CC13
|
O=C1NC2CC3C1CC23
| false
|
CC1CC2CC3C1CC23
|
O=C1NC2CC3C1CC23
| 123.155
| 31.6347
| 0.1408
| 1
| 1
|
38,789
| 2.64209
| 2.35021
| 1.92961
| 1.6775
| 76.12
| -0.2393
| 0.0702
| 0.3094
| 828.2245
| 0.163491
| -385.857233
| -385.851455
| -385.850511
| -385.886933
| 25.875
|
C1C2CC3OC4C1C2C34
|
C1C2CC3C4OC1C4C23
| false
|
C1C2CC3C4CC1C4C23
|
C1C2CC3C4OC1C4C23
| 122.167
| 31.855
| 1.0396
| 1
| 0
|
111,193
| 2.87121
| 1.16578
| 0.94299
| 1.3324
| 75.1
| -0.2447
| 0.0326
| 0.2772
| 1,248.3636
| 0.133949
| -421.70654
| -421.698017
| -421.697073
| -421.739981
| 32.085
|
OCC1C2OC1C2C#C
|
C#CC1C2OC1C2CO
| false
|
CCC1C2CC1C2CC
|
C1C2CC1O2
| 124.139
| 31.5598
| -0.3747
| 2
| 1
|
87,432
| 4.25884
| 1.24777
| 1.13919
| 1.6063
| 84.54
| -0.2319
| 0.0896
| 0.3215
| 1,150.6057
| 0.170996
| -365.896892
| -365.889205
| -365.888261
| -365.928815
| 30.953
|
CC1CC11C2C3CC2N13
|
CC1CC12C1C3CC1N32
| false
|
CC1CC12C1C3CC1C32
|
C1C2C3C1N2C31CC1
| 121.183
| 34.034
| 0.8513
| 1
| 0
|
24,755
| 3.79585
| 1.23322
| 0.93081
| 5.2323
| 64.06
| -0.2897
| -0.1057
| 0.1839
| 1,114.0023
| 0.06668
| -451.588119
| -451.580997
| -451.580053
| -451.620598
| 24.665
|
O=C(C#N)C1=COC=N1
|
N#CC(=O)c1cocn1
| false
|
CCC(C)C1CCCC1
|
c1cocn1
| 122.083
| 26.4465
| 0.38088
| 4
| 0
|
18,291
| 2.86191
| 1.88377
| 1.64399
| 0.0779
| 80.78
| -0.2533
| 0.0775
| 0.3308
| 948.1634
| 0.203328
| -313.078245
| -313.070445
| -313.0695
| -313.109995
| 31.01
|
CC1C2CCCCC12
|
CC1C2CCCCC12
| true
|
CC1C2CCCCC12
|
C1CCC2CC2C1
| 110.2
| 34.612
| 2.4425
| 0
| 0
|
85,361
| 2.88595
| 1.33319
| 1.06539
| 5.5982
| 85.05
| -0.2041
| -0.0225
| 0.1816
| 1,188.3868
| 0.171583
| -403.189932
| -403.180935
| -403.179991
| -403.223595
| 33.753
|
CC1CC(=O)C=CN1C
|
CC1CC(=O)C=CN1C
| true
|
CC1CCC(C)C(C)C1
|
O=C1C=CNCC1
| 125.171
| 35.989
| 0.7932
| 2
| 0
|
51,025
| 1.97866
| 1.43576
| 1.0027
| 2.4917
| 81.79
| -0.245
| -0.0247
| 0.2202
| 1,241.5313
| 0.156764
| -385.854569
| -385.845103
| -385.844159
| -385.889797
| 34.563
|
O=CCC1(CCC1)C#C
|
C#CC1(CC=O)CCC1
| false
|
CCCC1(CC)CCC1
|
C1CCC1
| 122.167
| 35.798
| 1.3789
| 1
| 0
|
82,923
| 2.44382
| 1.77293
| 1.37657
| 1.2504
| 84.98
| -0.2164
| 0.0853
| 0.3017
| 1,054.9976
| 0.19537
| -367.186071
| -367.177685
| -367.176741
| -367.218292
| 33.788
|
CN1C2CC3CC3(C)C12
|
CN1C2CC3CC3(C)C21
| false
|
CC1C2CC3CC3(C)C12
|
C1C2CC2C2NC12
| 123.199
| 36.17
| 1.0989
| 1
| 0
|
15,074
| 2.48501
| 1.78747
| 1.17425
| 2.6509
| 65.92
| -0.2444
| -0.0366
| 0.2078
| 1,033.9033
| 0.14044
| -400.960132
| -400.951404
| -400.95046
| -400.994111
| 30.128
|
COC(C=O)C1CN1
|
COC(C=O)C1CN1
| true
|
CCC(CC)C1CC1
|
C1CN1
| 115.132
| 28.6517
| -0.8279
| 3
| 1
|
13,503
| 3.01137
| 1.55719
| 1.17374
| 1.4101
| 77.81
| -0.2543
| 0.07
| 0.3243
| 1,112.4107
| 0.199509
| -350.200489
| -350.191227
| -350.190282
| -350.23397
| 34.998
|
CC(O)C1CCC1C
|
CC(O)C1CCC1C
| true
|
CC(C)C1CCC1C
|
C1CCC1
| 114.188
| 33.5688
| 1.4133
| 1
| 1
|
30,487
| 3.88519
| 1.12957
| 0.88479
| 2.2774
| 87.36
| -0.2056
| -0.0285
| 0.1772
| 1,316.1985
| 0.148757
| -398.177923
| -398.169285
| -398.168341
| -398.211165
| 31.987
|
CN=C1NC=NC(C)=C1
|
CN=c1cc(C)nc[nH]1
| false
|
CCC1CCCC(C)C1
|
N=c1ccnc[nH]1
| 123.159
| 34.8117
| 0.24862
| 2
| 1
|
109,158
| 3.40136
| 1.14444
| 0.87027
| 2.4106
| 76.35
| -0.2356
| -0.0171
| 0.2185
| 1,309.2366
| 0.147319
| -439.130166
| -439.120865
| -439.119921
| -439.164608
| 32.896
|
CN1CC=C(CO)C1=O
|
CN1CC=C(CO)C1=O
| true
|
CCC1CCC(C)C1C
|
O=C1C=CCN1
| 127.143
| 32.8058
| -0.6229
| 2
| 1
|
43,586
| 3.64771
| 1.25445
| 1.03011
| 3.1579
| 65.9
| -0.2674
| -0.0541
| 0.2133
| 1,088.9922
| 0.101299
| -436.700845
| -436.693501
| -436.692556
| -436.733122
| 27.153
|
O=C1CC(C#N)C2OC12
|
N#CC1CC(=O)C2OC12
| false
|
CCC1CC(C)C2CC12
|
O=C1CCC2OC12
| 123.111
| 27.388
| -0.13362
| 3
| 0
|
60,369
| 3.64509
| 0.69601
| 0.60622
| 2.7857
| 83.77
| -0.2534
| -0.0269
| 0.2265
| 1,882.1848
| 0.201219
| -425.439061
| -425.427599
| -425.426654
| -425.476877
| 40.064
|
CC(C)COC(C)C=O
|
CC(C)COC(C)C=O
| true
|
CCC(C)CCC(C)C
| 130.187
| 36.316
| 1.2464
| 2
| 0
|
|
111,152
| 4.04431
| 1.03542
| 0.95514
| 2.6065
| 80.3
| -0.2365
| 0.077
| 0.3135
| 1,317.2451
| 0.170356
| -403.04138
| -403.032979
| -403.032035
| -403.074405
| 32.604
|
CCC1C2OC1C21CN1
|
CCC1C2OC1C21CN1
| true
|
CCC1C2CC1C21CC1
|
C1C2OC1C21CN1
| 125.171
| 33.1757
| 0.1356
| 2
| 1
|
80,763
| 2.68662
| 1.27653
| 1.06766
| 3.3151
| 78.95
| -0.2304
| -0.0197
| 0.2107
| 1,199.0494
| 0.170159
| -403.106587
| -403.097686
| -403.096742
| -403.14096
| 33.114
|
CC1C2CC(CC=O)N12
|
CC1C2CC(CC=O)N12
| true
|
CCCC1CC2C(C)C12
|
C1CN2CC12
| 125.171
| 34.175
| 0.4204
| 2
| 0
|
54,396
| 3.34072
| 1.43609
| 1.2364
| 2.1167
| 72.39
| -0.2424
| -0.0248
| 0.2176
| 1,041.3897
| 0.134474
| -421.794512
| -421.786529
| -421.785585
| -421.827673
| 30.324
|
CC(=O)C12CC(O1)C=C2
|
CC(=O)C12C=CC(C1)O2
| false
|
CC(C)C12CCC(C1)C2
|
C1=CC2CC1O2
| 124.139
| 32.042
| 0.6729
| 2
| 0
|
20,339
| 5.22559
| 2.09798
| 1.51086
| 2.4306
| 69.79
| -0.2077
| -0.0158
| 0.192
| 780.8801
| 0.111409
| -341.60888
| -341.603205
| -341.602261
| -341.638391
| 22.782
|
C1C=CC2=C1C=NN2
|
C1=Cc2[nH]ncc2C1
| false
|
C1CC2CCCC2C1
|
C1=Cc2[nH]ncc2C1
| 106.128
| 31.3257
| 0.979
| 1
| 1
|
16,140
| 3.80059
| 1.6989
| 1.42499
| 3.1339
| 72.66
| -0.2442
| -0.0129
| 0.2313
| 921.8844
| 0.155307
| -347.826938
| -347.819796
| -347.818851
| -347.858189
| 27.771
|
O=CC12CC1CCC2
|
O=CC12CCCC1C2
| false
|
CCC12CCCC1C2
|
C1CC2CC2C1
| 110.156
| 30.455
| 1.3755
| 1
| 0
|
127,212
| 3.49347
| 1.37812
| 0.99449
| 5.6129
| 68.52
| -0.254
| -0.0565
| 0.1975
| 1,090.3293
| 0.088139
| -452.730988
| -452.722843
| -452.721899
| -452.764156
| 28.749
|
CN1C(=O)ON=C1C#C
|
C#Cc1noc(=O)n1C
| false
|
CCC1CCC(C)C1C
|
O=c1[nH]cno1
| 124.099
| 29.679
| -0.6454
| 4
| 0
|
38,815
| 3.15532
| 1.90389
| 1.54008
| 1.2189
| 66.21
| -0.2567
| 0.016
| 0.2727
| 868.5227
| 0.127354
| -437.889155
| -437.882827
| -437.881883
| -437.920117
| 25.346
|
C1C2OC3OC=NC3C12
|
C1=NC2C(O1)OC1CC12
| false
|
C1CC2CC3CC3C2C1
|
C1=NC2C(O1)OC1CC12
| 125.127
| 30.133
| 0.1583
| 3
| 0
|
48,963
| 3.2381
| 1.67899
| 1.4165
| 2.6412
| 64.84
| -0.2515
| -0.0493
| 0.2022
| 911.3431
| 0.112473
| -457.708827
| -457.702143
| -457.701199
| -457.740201
| 26
|
O=CC12OC3CC1OC23
|
O=CC12OC3CC1OC32
| false
|
CCC12CC3CC1CC32
|
C1C2OC3C1OC23
| 126.111
| 26.946
| -0.506
| 3
| 0
|
1,333
| 4.83479
| 1.56896
| 1.4317
| 1.3945
| 68.29
| -0.2565
| 0.0789
| 0.3355
| 934.2472
| 0.169894
| -310.906568
| -310.897972
| -310.897028
| -310.939073
| 31.481
|
CC1(C)CC1CO
|
CC1(C)CC1CO
| true
|
CCC1CC1(C)C
|
C1CC1
| 100.161
| 28.9738
| 1.0248
| 1
| 1
|
16,122
| 4.61605
| 1.64697
| 1.43491
| 4.4185
| 65.52
| -0.2867
| 0.0049
| 0.2916
| 874.4891
| 0.120361
| -362.674718
| -362.668002
| -362.667058
| -362.705538
| 25.57
|
N#CC12CCCC1O2
|
N#CC12CCCC1O2
| true
|
CCC12CCCC1C2
|
C1CC2OC2C1
| 109.128
| 27.068
| 0.83148
| 2
| 0
|
87,650
| 2.62677
| 1.2542
| 1.0752
| 1.6011
| 73.17
| -0.2396
| -0.0346
| 0.2049
| 1,188.1056
| 0.145533
| -439.060075
| -439.050898
| -439.049954
| -439.094147
| 33.738
|
CC1NC11CC(=O)C1O
|
CC1NC12CC(=O)C2O
| false
|
CC1CC2(CC2C)C1C
|
O=C1CC2(CN2)C1
| 127.143
| 30.9595
| -0.9494
| 3
| 2
|
99,486
| 2.44553
| 1.11378
| 0.80656
| 0.8344
| 78.09
| -0.2641
| 0.0134
| 0.2774
| 1,445.3215
| 0.15796
| -419.264058
| -419.25349
| -419.252546
| -419.300974
| 36.165
|
CCC(C#N)C(=O)NC
|
CCC(C#N)C(=O)NC
| true
|
CCC(C)C(CC)CC
| 126.159
| 33.4607
| 0.28218
| 2
| 1
|
|
118,960
| 2.32763
| 1.02102
| 0.9389
| 1.6174
| 88.94
| -0.2382
| 0.0817
| 0.3199
| 1,491.4433
| 0.227044
| -389.491683
| -389.480844
| -389.479899
| -389.527662
| 40.024
|
CCCC1(C)OCC1C
|
CCCC1(C)OCC1C
| true
|
CCCC1(C)CCC1C
|
C1COC1
| 128.215
| 38.429
| 2.2115
| 1
| 0
|
262
| 8.69227
| 1.82351
| 1.56698
| 3.4104
| 53.75
| -0.243
| 0.0359
| 0.2789
| 778.0458
| 0.130316
| -287.736841
| -287.729087
| -287.728143
| -287.769373
| 26.19
|
CCCC(N)=O
|
CCCC(N)=O
| true
|
CCCC(C)C
| 87.122
| 24.1024
| 0.2718
| 1
| 1
|
|
59,455
| 2.80796
| 1.17395
| 1.01769
| 6.0348
| 76.59
| -0.2485
| 0.0238
| 0.2723
| 1,253.845
| 0.170369
| -440.300795
| -440.291533
| -440.290589
| -440.334751
| 34.498
|
C[NH+](C)C1CC1C([O-])=O
|
C[NH+](C)C1CC1C(=O)[O-]
| false
|
CC(C)C1CC1C(C)C
|
C1CC1
| 129.159
| 29.7127
| -2.7307
| 2
| 1
|
9,060
| 5.19086
| 0.90016
| 0.80039
| 2.5292
| 62.89
| -0.3203
| -0.0074
| 0.3129
| 1,312.9358
| 0.106337
| -378.743142
| -378.734626
| -378.733682
| -378.776918
| 29.143
|
OC(CCC#N)C#N
|
N#CCCC(O)C#N
| false
|
CCCCC(C)CC
| 110.116
| 26.4668
| 0.17466
| 3
| 1
|
|
19,562
| 4.17875
| 2.11932
| 1.91876
| 1.5548
| 64.66
| -0.236
| -0.0042
| 0.2318
| 740.4148
| 0.120056
| -362.571061
| -362.565094
| -362.56415
| -362.600807
| 24.451
|
C1NC11C2OC1C=C2
|
C1=CC2OC1C21CN1
| false
|
C1CC2CC1C21CC1
|
C1=CC2OC1C21CN1
| 109.128
| 28.5347
| -0.3344
| 2
| 1
|
64,755
| 2.63815
| 1.29512
| 1.13534
| 4.9811
| 69.18
| -0.2512
| -0.0451
| 0.2062
| 1,120.4811
| 0.12197
| -437.902511
| -437.893455
| -437.892511
| -437.936901
| 32.396
|
OC1(CC#N)CCC1=O
|
N#CCC1(O)CCC1=O
| false
|
CCCC1(C)CCC1C
|
O=C1CCC1
| 125.127
| 29.4208
| -0.00592
| 3
| 1
|
43,602
| 2.41847
| 1.39685
| 1.02752
| 3.5731
| 75.3
| -0.2639
| -0.0173
| 0.2466
| 1,138.3113
| 0.099556
| -395.68835
| -395.679917
| -395.678973
| -395.721539
| 31.277
|
N=C1CC(N1)(C#C)C#N
|
C#CC1(C#N)CC(=N)N1
| false
|
CCC1(CC)CC(C)C1
|
N=C1CCN1
| 119.127
| 32.6564
| -0.14745
| 2
| 2
|
132,509
| 3.01972
| 1.34842
| 0.94301
| 1.2838
| 79.63
| -0.2387
| -0.0228
| 0.2158
| 1,208.9506
| 0.135044
| -426.051132
| -426.042536
| -426.041592
| -426.085003
| 31.292
|
CC1=CC=C(F)C(C)=N1
|
Cc1ccc(F)c(C)n1
| false
|
CC1CCC(C)C(C)C1
|
c1ccncc1
| 125.146
| 33.669
| 1.83754
| 1
| 0
|
96,742
| 1.98299
| 1.3845
| 0.81951
| 5.1376
| 73.48
| -0.241
| -0.0397
| 0.2013
| 1,329.5032
| 0.123162
| -471.253114
| -471.243595
| -471.242651
| -471.288582
| 32.332
|
CN=C(NC=O)NC=O
|
CN=C(NC=O)NC=O
| true
|
CCCC(CC)CCC
| 129.119
| 31.7584
| -1.5358
| 3
| 2
|
|
22,629
| 4.06189
| 1.10072
| 0.98814
| 1.309
| 84.55
| -0.2177
| -0.0319
| 0.1859
| 1,233.9497
| 0.147594
| -401.914694
| -401.906469
| -401.905525
| -401.947085
| 32.27
|
CC12CC1C(C=C2)=NO
|
CC12C=CC(=NO)C1C2
| false
|
CCC1CCC2(C)CC12
|
N=C1C=CC2CC12
| 123.155
| 34.5755
| 1.4126
| 2
| 1
|
83,179
| 2.65897
| 1.4591
| 1.31027
| 2.9391
| 75.53
| -0.2251
| 0.0313
| 0.2564
| 1,060.3188
| 0.161113
| -419.218047
| -419.209576
| -419.208632
| -419.251549
| 31.548
|
CN1C2CNC(=O)CC12
|
CN1C2CNC(=O)CC21
| false
|
CC1CCC2C(C)C2C1
|
O=C1CC2NC2CN1
| 126.159
| 32.9657
| -0.8111
| 2
| 1
|
77,842
| 2.1342
| 1.59715
| 1.50619
| 3.6587
| 74.53
| -0.2478
| -0.0209
| 0.227
| 1,004.5099
| 0.122402
| -400.691934
| -400.68352
| -400.682576
| -400.724842
| 31.441
|
CC1C2C(C#C)N2C1=O
|
C#CC1C2C(C)C(=O)N12
| false
|
CCC1C2C(C)C(C)C12
|
O=C1CC2CN12
| 121.139
| 32.419
| -0.1513
| 1
| 0
|
82,202
| 2.35789
| 1.77726
| 1.31413
| 1.0481
| 80.49
| -0.2399
| 0.0758
| 0.3157
| 1,057.1835
| 0.183193
| -387.069167
| -387.0609
| -387.059956
| -387.101274
| 33.862
|
CC1C2CC2C2CC12O
|
CC1C2CC2C2CC12O
| true
|
CC1C2CC2C2CC12C
|
C1C2CC2C2CC12
| 124.183
| 33.8178
| 1.0232
| 1
| 1
|
26,594
| 2.44513
| 1.87204
| 1.06727
| 1.301
| 74.45
| -0.217
| -0.0424
| 0.1746
| 1,059.2908
| 0.113292
| -453.992774
| -453.984909
| -453.983964
| -454.025246
| 29.46
|
CC1=C(O)C(=N)OC=N1
|
Cc1ncoc(=N)c1O
| false
|
CC1CCCC(C)C1C
|
N=c1ccnco1
| 126.115
| 28.7595
| 0.16809
| 4
| 2
|
35,883
| 2.13049
| 1.66281
| 1.02021
| 2.9825
| 73.89
| -0.2732
| 0.0174
| 0.2906
| 1,129.6071
| 0.124601
| -400.726221
| -400.717827
| -400.716883
| -400.760401
| 30.546
|
C#CC1COCC1C#N
|
C#CC1COCC1C#N
| true
|
CCC1CCCC1CC
|
C1CCOC1
| 121.139
| 32.245
| 0.40578
| 2
| 0
|
19,919
| 4.49333
| 1.51532
| 1.36632
| 3.0756
| 67.19
| -0.2107
| 0.0683
| 0.279
| 934.8544
| 0.14258
| -363.753252
| -363.746072
| -363.745127
| -363.785015
| 28.01
|
OCC1C2C3NC3C12
|
OCC1C2C3NC3C12
| true
|
CCC1C2C3CC3C12
|
C1C2C1C1NC21
| 111.144
| 28.2675
| -0.8051
| 2
| 2
|
85,808
| 2.75305
| 1.2302
| 1.14097
| 2.9273
| 77.79
| -0.2394
| 0.0498
| 0.2892
| 1,166.6399
| 0.156402
| -422.979351
| -422.969599
| -422.968655
| -423.013219
| 37.113
|
CC1(CC(O)C1O)C#C
|
C#CC1(C)CC(O)C1O
| false
|
CCC1(C)CC(C)C1C
|
C1CCC1
| 126.155
| 33.5706
| -0.2486
| 2
| 2
|
74,138
| 2.07766
| 1.78
| 0.9802
| 5.9425
| 73.09
| -0.239
| -0.0347
| 0.2043
| 1,131.7389
| 0.113729
| -454.010409
| -454.00244
| -454.001495
| -454.043149
| 30.053
|
NC1=CC(=O)OC(=N)C1
|
N=C1CC(N)=CC(=O)O1
| false
|
CC1CC(C)CC(C)C1
|
N=C1CC=CC(=O)O1
| 126.115
| 30.7061
| -0.24683
| 4
| 2
|
64,754
| 2.79809
| 1.29975
| 1.11427
| 3.5246
| 66.41
| -0.2594
| -0.003
| 0.2564
| 1,105.2344
| 0.110144
| -457.744879
| -457.73613
| -457.735186
| -457.778607
| 31.749
|
OC1(CC#C)COC1=O
|
C#CCC1(O)COC1=O
| false
|
CCCC1(C)CCC1C
|
O=C1CCO1
| 126.111
| 29.3588
| -0.7024
| 3
| 1
|
12,767
| 2.98021
| 1.97897
| 1.58448
| 1.594
| 64.62
| -0.2423
| -0.025
| 0.2173
| 854.8916
| 0.12914
| -383.712436
| -383.70485
| -383.703906
| -383.744427
| 28.331
|
OC12CC1CC2C=O
|
O=CC1CC2CC12O
| false
|
CCC1CC2CC12C
|
C1CC2CC12
| 112.128
| 27.2278
| -0.0438
| 2
| 1
|
125,946
| 2.8892
| 1.61532
| 1.09209
| 4.2366
| 74.81
| -0.2466
| -0.0358
| 0.2108
| 1,083.3121
| 0.136739
| -417.999179
| -417.991368
| -417.990424
| -418.031566
| 29.294
|
CC1CCC2=C1N=NO2
|
CC1CCc2onnc21
| false
|
CC1CCC2CCCC12
|
C1Cc2nnoc2C1
| 124.143
| 31.034
| 1.1193
| 3
| 0
|
69,281
| 2.61927
| 1.53469
| 1.16164
| 5.0099
| 72.34
| -0.235
| 0.0259
| 0.2609
| 1,077.2274
| 0.14943
| -439.116862
| -439.108889
| -439.107945
| -439.149055
| 31.523
|
OC12CC1C(=O)NCC2
|
O=C1NCCC2(O)CC12
| false
|
CC1CCCC2(C)CC12
|
O=C1NCCC2CC12
| 127.143
| 30.6835
| -0.7427
| 2
| 2
|
114,368
| 2.83543
| 1.23472
| 1.14179
| 2.2938
| 70.38
| -0.2515
| 0.0436
| 0.2951
| 1,154.3327
| 0.15967
| -460.117132
| -460.108764
| -460.10782
| -460.15071
| 32.047
|
OCC1OC2C(O)CC12
|
OCC1OC2C(O)CC12
| true
|
CCC1CC2C(C)CC12
|
C1CC2OCC12
| 130.143
| 29.8606
| -0.8731
| 3
| 2
|
114,498
| 3.42233
| 1.13431
| 0.96323
| 4.6153
| 72.88
| -0.2283
| 0.0032
| 0.2316
| 1,254.0372
| 0.14742
| -439.07326
| -439.065035
| -439.064091
| -439.106518
| 30.49
|
CCN1CC2OC(=O)C12
|
CCN1CC2OC(=O)C21
| false
|
CCC1CC2CC(C)C12
|
O=C1OC2CNC12
| 127.143
| 30.915
| -0.3841
| 3
| 0
|
87,108
| 2.76284
| 1.21157
| 0.97361
| 2.5432
| 71.24
| -0.2478
| -0.0913
| 0.1565
| 1,214.7487
| 0.132113
| -458.962548
| -458.952825
| -458.951881
| -458.997915
| 34.355
|
CC1(CC1O)C(=O)C=O
|
CC1(C(=O)C=O)CC1O
| false
|
CCC(C)C1(C)CC1C
|
C1CC1
| 128.127
| 29.8018
| -0.4747
| 3
| 1
|
9,687
| 4.34264
| 1.09347
| 1.01271
| 1.0414
| 83.25
| -0.2185
| 0.0834
| 0.3019
| 1,307.7609
| 0.209836
| -330.311445
| -330.30141
| -330.300466
| -330.346143
| 36.815
|
CCN1CC1(C)CC
|
CCN1CC1(C)CC
| true
|
CCC1CC1(C)CC
|
C1CN1
| 113.204
| 35.943
| 1.4906
| 1
| 0
|
24,687
| 3.68949
| 1.5898
| 1.13409
| 2.3728
| 83.01
| -0.1989
| -0.0102
| 0.1887
| 1,042.3646
| 0.141279
| -380.948858
| -380.94225
| -380.941306
| -380.979698
| 26.782
|
C1CC2=CC=CN=C2N1
|
c1cnc2c(c1)CCN2
| false
|
C1CCC2CCCC2C1
|
c1cnc2c(c1)CCN2
| 120.155
| 36.4307
| 1.0496
| 2
| 1
|
65,626
| 3.31814
| 1.31423
| 1.20405
| 3.8302
| 72.36
| -0.2506
| 0.0113
| 0.2618
| 1,065.7605
| 0.137018
| -417.974989
| -417.966971
| -417.966027
| -418.00759
| 30.466
|
NC1(CC2COC12)C#N
|
N#CC1(N)CC2COC21
| false
|
CCC1(C)CC2CCC21
|
C1CC2OCC12
| 124.143
| 30.3784
| -0.37382
| 3
| 1
|
41,843
| 2.87371
| 2.00974
| 1.75356
| 1.8352
| 72.76
| -0.243
| 0.083
| 0.326
| 868.0521
| 0.163998
| -423.048402
| -423.042249
| -423.041305
| -423.078709
| 26.391
|
C1OC2CC3CC2C1O3
|
C1C2CC3C1OCC3O2
| false
|
C1CC2CC3CC1C2C3
|
C1C2CC3C1OCC3O2
| 126.155
| 31.125
| 0.5626
| 2
| 0
|
44,791
| 2.50907
| 2.15993
| 1.59699
| 5.2649
| 69.02
| -0.2357
| 0.0033
| 0.239
| 869.1423
| 0.126189
| -437.793327
| -437.786906
| -437.785962
| -437.823876
| 26.553
|
O=C1OC2CC11NCC21
|
O=C1OC2CC13NCC23
| false
|
CC1CC2CC13CCC23
|
O=C1OC2CC13NCC23
| 125.127
| 28.7207
| -0.7263
| 3
| 1
|
61,070
| 2.4281
| 1.26687
| 1.07561
| 2.1065
| 78.34
| -0.2403
| -0.0209
| 0.2194
| 1,246.2927
| 0.181717
| -424.247824
| -424.238204
| -424.23726
| -424.283678
| 34.285
|
CC(C=O)C1CCCO1
|
CC(C=O)C1CCCO1
| true
|
CCC(C)C1CCCC1
|
C1CCOC1
| 128.171
| 34.202
| 1.0004
| 2
| 0
|
47,203
| 2.64322
| 1.77674
| 1.17143
| 3.1109
| 76.23
| -0.2182
| -0.0213
| 0.197
| 1,034.815
| 0.137491
| -418.026724
| -418.018881
| -418.017937
| -418.059479
| 29.926
|
O=C1CNC=NC11CC1
|
O=C1CNC=NC12CC2
| false
|
CC1CCCCC12CC2
|
O=C1CNC=NC12CC2
| 124.143
| 33.4667
| -0.2804
| 3
| 1
|
52,743
| 1.72332
| 1.3034
| 0.81824
| 3.9044
| 82.27
| -0.2398
| -0.0279
| 0.2119
| 1,433.0195
| 0.144318
| -401.891891
| -401.88167
| -401.880726
| -401.929727
| 34.459
|
CC#CC(C=O)N1CC1
|
CC#CC(C=O)N1CC1
| true
|
CCCC(CC)C1CC1
|
C1CN1
| 123.155
| 34.875
| -0.1072
| 2
| 0
|
88,662
| 3.93891
| 0.80659
| 0.73445
| 1.283
| 86.96
| -0.2493
| 0.0768
| 0.3261
| 1,621.7696
| 0.205256
| -388.267604
| -388.257916
| -388.256972
| -388.30259
| 36.838
|
CC1CC1C1CC(O)C1
|
CC1CC1C1CC(O)C1
| true
|
CC1CC(C2CC2C)C1
|
C1CC(C2CC2)C1
| 126.199
| 36.0018
| 1.4133
| 1
| 1
|
46,531
| 4.00988
| 1.11231
| 1.03859
| 1.961
| 72.66
| -0.2588
| 0.0209
| 0.2797
| 1,179.2751
| 0.149011
| -439.080638
| -439.072778
| -439.071833
| -439.113933
| 29.328
|
N=C1CC2(COC2)CO1
|
N=C1CC2(COC2)CO1
| true
|
CC1CCC2(CCC2)C1
|
N=C1CC2(COC2)CO1
| 127.143
| 31.5477
| 0.40057
| 3
| 1
|
123,220
| 9.72735
| 0.35903
| 0.35476
| 2.8954
| 92.37
| -0.2473
| -0.0183
| 0.2289
| 3,057.7248
| 0.226319
| -389.517661
| -389.505951
| -389.505007
| -389.556537
| 40.237
|
CCCCCCCC=O
|
CCCCCCCC=O
| true
|
CCCCCCCCC
| 128.215
| 39.44
| 2.5458
| 1
| 0
|
|
18,675
| 3.11433
| 2.2518
| 1.54069
| 3.1272
| 64.29
| -0.2445
| -0.0269
| 0.2176
| 831.0393
| 0.132069
| -383.75525
| -383.74855
| -383.747606
| -383.786183
| 25.757
|
O=C1CCCC2OC12
|
O=C1CCCC2OC12
| true
|
CC1CCCC2CC12
|
O=C1CCCC2OC12
| 112.128
| 27.519
| 0.5068
| 2
| 0
|
51,152
| 3.10673
| 1.17082
| 0.94793
| 3.8221
| 70.41
| -0.2451
| -0.0318
| 0.2133
| 1,211.4999
| 0.122294
| -437.860749
| -437.852264
| -437.85132
| -437.89532
| 30.258
|
O=CCC12NC1CC2=O
|
O=CCC12NC1CC2=O
| true
|
CCCC12CC1CC2C
|
O=C1CC2NC12
| 125.127
| 29.9597
| -0.7412
| 3
| 1
|
8,750
| 2.48316
| 1.84709
| 1.18706
| 1.176
| 66.1
| -0.2613
| -0.0796
| 0.1817
| 990.3582
| 0.102714
| -382.525524
| -382.516496
| -382.515552
| -382.560672
| 30.247
|
CC(C=O)C(=O)C#C
|
C#CC(=O)C(C)C=O
| false
|
CCC(C)C(C)CC
| 110.112
| 29.068
| 0.0237
| 2
| 0
|
|
107,141
| 3.56517
| 1.13649
| 1.09523
| 1.4767
| 71.54
| -0.2077
| 0.0578
| 0.2655
| 1,165.7676
| 0.146675
| -438.982987
| -438.974619
| -438.973675
| -439.015605
| 32.947
|
OCC12NC1C1(O)CC21
|
OCC12NC1C1(O)CC12
| false
|
CCC12CC1C1(C)CC12
|
C1C2C1C1NC21
| 127.143
| 29.7973
| -1.5461
| 3
| 3
|
20,083
| 3.12072
| 1.55414
| 1.25788
| 1.3076
| 79.86
| -0.2145
| 0.0829
| 0.2974
| 1,078.2336
| 0.187499
| -329.084311
| -329.075258
| -329.074314
| -329.118152
| 33.514
|
CC1C(C)N1C1CC1
|
CC1C(C)N1C1CC1
| true
|
CC1C(C)C1C1CC1
|
C1CC1N1CC1
| 111.188
| 33.785
| 1.2414
| 1
| 0
|
112,960
| 2.76115
| 0.97017
| 0.92041
| 2.547
| 81.79
| -0.2457
| 0.0673
| 0.313
| 1,441.5808
| 0.20455
| -425.415704
| -425.405491
| -425.404547
| -425.451362
| 37.783
|
CC(C)C1CC(CO)O1
|
CC(C)C1CC(CO)O1
| true
|
CCC1CC(C(C)C)C1
|
C1COC1
| 130.187
| 35.2018
| 0.7922
| 2
| 1
|
23,948
| 1.9583
| 1.90762
| 0.96631
| 2.4438
| 89.42
| -0.2036
| -0.0207
| 0.183
| 1,140.2277
| 0.100472
| -362.392463
| -362.384384
| -362.38344
| -362.42491
| 31.062
|
C#CC1=C(C=CN1)C#C
|
C#Cc1cc[nH]c1C#C
| false
|
CCC1CCCC1CC
|
c1cc[nH]c1
| 115.135
| 36.6627
| 0.9773
| 0
| 1
|
72,157
| 2.68697
| 1.936
| 1.79882
| 2.2544
| 72.64
| -0.2534
| 0.09
| 0.3434
| 889.0476
| 0.162483
| -423.022769
| -423.016273
| -423.015329
| -423.0532
| 27.935
|
CC12CC3OC1OC3C2
|
CC12CC3OC1OC3C2
| true
|
CC12CC3CC1CC3C2
|
C1C2CC3OC2OC13
| 126.155
| 30.875
| 0.9102
| 2
| 0
|
2,981
| 4.60662
| 1.97912
| 1.47201
| 1.4934
| 55.76
| -0.2633
| 0.0211
| 0.2845
| 791.7484
| 0.099181
| -344.380468
| -344.372977
| -344.372033
| -344.412267
| 26.277
|
OC(C#C)C1CO1
|
C#CC(O)C1CO1
| false
|
CCC(C)C1CC1
|
C1CO1
| 98.101
| 24.5798
| -0.6207
| 2
| 1
|
28,737
| 6.72547
| 0.84686
| 0.75902
| 5.2173
| 67.23
| -0.2101
| -0.01
| 0.2002
| 1,394.8397
| 0.101696
| -470.053786
| -470.045463
| -470.044519
| -470.087503
| 29.31
|
NC1=CN=C(N1)OC=O
|
Nc1cnc(OC=O)[nH]1
| false
|
CCCC1CCC(C)C1
|
c1c[nH]cn1
| 127.103
| 29.6921
| -0.4729
| 4
| 2
|
57,156
| 2.27967
| 1.35179
| 0.99523
| 4.9283
| 69.87
| -0.2639
| -0.0781
| 0.1858
| 1,183.1835
| 0.107532
| -457.750764
| -457.740866
| -457.739922
| -457.786849
| 34.12
|
CC(=O)C(O)C(=O)C#C
|
C#CC(=O)C(O)C(C)=O
| false
|
CCC(C)C(C)C(C)C
| 126.111
| 30.5278
| -0.8614
| 3
| 1
|
|
76,618
| 2.1687
| 1.28518
| 1.11734
| 1.4505
| 88.88
| -0.2452
| 0.0617
| 0.3069
| 1,303.2552
| 0.226642
| -389.478023
| -389.467123
| -389.466178
| -389.513065
| 42.082
|
CC1C(O)C1C(C)(C)C
|
CC1C(O)C1C(C)(C)C
| true
|
CC1C(C)C1C(C)(C)C
|
C1CC1
| 128.215
| 38.1158
| 1.6593
| 1
| 1
|
87,539
| 2.65054
| 1.55853
| 1.15556
| 1.5178
| 70.57
| -0.246
| -0.0376
| 0.2084
| 1,066.5789
| 0.122909
| -437.826882
| -437.818831
| -437.817887
| -437.859643
| 29.872
|
CC1NC11C2OC2C1=O
|
CC1NC12C(=O)C1OC12
| false
|
CC1CC12C(C)C1CC12
|
O=C1C2OC2C12CN2
| 125.127
| 28.9967
| -0.933
| 3
| 1
|
85,693
| 2.18252
| 1.51085
| 1.14563
| 2.2084
| 77.99
| -0.2471
| 0.0198
| 0.2669
| 1,143.9063
| 0.145639
| -401.864851
| -401.855929
| -401.854985
| -401.898682
| 33.455
|
CC1OC(C#C)C11CN1
|
C#CC1OC(C)C12CN2
| false
|
CCC1CC(C)C12CC2
|
C1NC12COC2
| 123.155
| 33.9017
| -0.2511
| 2
| 1
|
63,846
| 2.812
| 1.48232
| 1.46346
| 0.2142
| 81.15
| -0.2094
| 0.076
| 0.2854
| 1,060.002
| 0.195144
| -404.315588
| -404.307272
| -404.306328
| -404.348027
| 33.862
|
CC1(C)CN2CC(C2)O1
|
CC1(C)CN2CC(C2)O1
| true
|
CC1(C)CC2CC(C2)C1
|
C1CN2CC(C2)O1
| 127.187
| 35.392
| 0.4794
| 2
| 0
|
80,251
| 2.47511
| 1.66328
| 1.30832
| 3.3705
| 65.81
| -0.2536
| 0.0171
| 0.2707
| 991.5939
| 0.125078
| -474.999496
| -474.991926
| -474.990982
| -475.031234
| 29.85
|
OC1C2OC(=N)C1C2O
|
N=C1OC2C(O)C1C2O
| false
|
CC1CC2C(C)C1C2C
|
N=C1OC2CC1C2
| 129.115
| 28.1033
| -1.28593
| 4
| 3
|
123,154
| 7.03884
| 0.41809
| 0.40976
| 0.1008
| 98.07
| -0.2691
| 0.0913
| 0.3604
| 2,792.9502
| 0.251263
| -353.55929
| -353.547977
| -353.547033
| -353.597231
| 40.84
|
CCCCCCC1CC1
|
CCCCCCC1CC1
| true
|
CCCCCCC1CC1
|
C1CC1
| 126.243
| 41.483
| 3.3668
| 0
| 0
|
85,777
| 2.48813
| 1.38966
| 1.07975
| 2.4964
| 66.61
| -0.2504
| -0.048
| 0.2024
| 1,138.5256
| 0.122082
| -475.052262
| -475.043182
| -475.042238
| -475.087049
| 32.367
|
CC1OC(C(N)=O)C1=O
|
CC1OC(C(N)=O)C1=O
| true
|
CC(C)C1CC(C)C1C
|
O=C1COC1
| 129.115
| 28.5364
| -1.1719
| 3
| 1
|
46,594
| 2.74937
| 1.77192
| 1.40706
| 3.7491
| 75.15
| -0.2289
| 0.0268
| 0.2557
| 968.3325
| 0.150517
| -401.952186
| -401.944955
| -401.944011
| -401.983637
| 29.028
|
O=C1NCC23CC12CC3
|
O=C1NCC23CCC12C3
| false
|
CC1CCC23CCC12C3
|
O=C1NCC23CCC12C3
| 123.155
| 31.7267
| 0.2865
| 1
| 1
|
4,578
| 5.67278
| 1.50587
| 1.19878
| 3.0271
| 71.52
| -0.2241
| -0.0195
| 0.2046
| 967.6925
| 0.12005
| -362.72961
| -362.72241
| -362.721466
| -362.761308
| 26.904
|
CC1=NC=C(O)C=C1
|
Cc1ccc(O)cn1
| false
|
CC1CCC(C)CC1
|
c1ccncc1
| 109.128
| 30.6388
| 1.09562
| 2
| 1
|
25,575
| 6.93518
| 0.76137
| 0.69621
| 2.1436
| 69.29
| -0.2104
| -0.0381
| 0.1723
| 1,519.4596
| 0.110738
| -457.779921
| -457.77144
| -457.770495
| -457.816086
| 28.989
|
O=CCOC1=CC=CO1
|
O=CCOc1ccco1
| false
|
CCCCC1CCCC1
|
c1ccoc1
| 126.111
| 30.267
| 0.8573
| 3
| 0
|
40,317
| 2.82857
| 1.40842
| 1.09967
| 2.5915
| 74.67
| -0.257
| 0.0802
| 0.3373
| 1,145.688
| 0.158214
| -422.962408
| -422.953906
| -422.952962
| -422.996132
| 31.904
|
C1CC1C1(CO1)C1CO1
|
C1CC1C1(C2CO2)CO1
| false
|
C1CC1C1(C2CC2)CC1
|
C1CC1C1(C2CO2)CO1
| 126.155
| 31.147
| 0.5642
| 2
| 0
|
24,301
| 4.0414
| 1.60568
| 1.24829
| 2.3195
| 75.36
| -0.2036
| 0.0224
| 0.226
| 965.764
| 0.127708
| -400.766885
| -400.760539
| -400.759594
| -400.797521
| 25.847
|
C1C2OC2C2=CC=CN12
|
c1cc2n(c1)CC1OC21
| false
|
C1CC2CC3CC3C2C1
|
c1cc2n(c1)CC1OC21
| 121.139
| 32.046
| 0.9416
| 2
| 0
|
126,395
| 2.64925
| 1.24274
| 0.90902
| 2.4067
| 84.59
| -0.1881
| 0.0323
| 0.2204
| 1,343.7407
| 0.171402
| -399.3533
| -399.343299
| -399.342355
| -399.388848
| 35.6
|
CCC1=NN(C)C=C1N
|
CCc1nn(C)cc1N
| false
|
CCC1CC(C)CC1C
|
c1cn[nH]c1
| 125.175
| 36.9984
| 0.5647
| 3
| 1
|
59,095
| 2.05172
| 1.50208
| 0.97649
| 3.2943
| 79.55
| -0.2378
| -0.0183
| 0.2195
| 1,270.0313
| 0.179788
| -424.239055
| -424.229028
| -424.228084
| -424.274057
| 37.153
|
CC(C)C1C(O)CC1=O
|
CC(C)C1C(=O)CC1O
| false
|
CC(C)C1C(C)CC1C
|
O=C1CCC1
| 128.171
| 33.9588
| 0.5923
| 2
| 1
|
120,822
| 3.48185
| 0.69732
| 0.62623
| 3.8328
| 81.55
| -0.2407
| -0.0155
| 0.2252
| 1,818.8953
| 0.17941
| -424.214348
| -424.204012
| -424.203068
| -424.25131
| 36.124
|
CCOC1CC1CC=O
|
CCOC1CC1CC=O
| true
|
CCCC1CC1CCC
|
C1CC1
| 128.171
| 34.202
| 1.0004
| 2
| 0
|
80,477
| 2.0129
| 1.59071
| 1.45484
| 1.5196
| 84.66
| -0.2523
| 0.0648
| 0.3171
| 1,114.9814
| 0.206758
| -388.290712
| -388.281502
| -388.280557
| -388.32395
| 36.297
|
CC1C2CC(O)C(C)C12
|
CC1C(O)CC2C(C)C12
| false
|
CC1CC2C(C)C2C1C
|
C1CC2CC2C1
| 126.199
| 35.9318
| 1.2692
| 1
| 1
|
98,311
| 2.57105
| 1.1035
| 0.8113
| 1.9806
| 72.38
| -0.272
| -0.0394
| 0.2326
| 1,395.5205
| 0.156852
| -460.157643
| -460.147917
| -460.146973
| -460.193152
| 35.174
|
OCC(=O)C(O)C1CC1
|
O=C(CO)C(O)C1CC1
| false
|
CCC(C)C(C)C1CC1
|
C1CC1
| 130.143
| 30.8236
| -0.6813
| 3
| 2
|
71,447
| 4.13513
| 1.41898
| 1.28638
| 5.4277
| 68
| -0.2347
| 0.0027
| 0.2374
| 991.2556
| 0.125544
| -437.868951
| -437.861964
| -437.86102
| -437.900137
| 27.776
|
CC12NC3C1C2OC3=O
|
CC12NC3C(=O)OC1C32
| false
|
CC1CC2C3C1CC23C
|
O=C1OC2C3NC1C32
| 125.127
| 28.6987
| -0.7279
| 3
| 1
|
77,581
| 2.87675
| 1.42892
| 1.21944
| 3.1046
| 72.55
| -0.2363
| 0.0716
| 0.3079
| 1,086.6031
| 0.146194
| -439.016047
| -439.007408
| -439.006464
| -439.049227
| 32.721
|
CC12OC1C1(CN1)C2O
|
CC12OC1C1(CN1)C2O
| true
|
CC1C2(C)CC2C12CC2
|
C1NC12CC1OC12
| 127.143
| 30.0185
| -1.1396
| 3
| 2
|
123,276
| 10.27535
| 0.68309
| 0.64051
| 4.0987
| 90.24
| -0.2586
| -0.0868
| 0.1718
| 1,580.5616
| 0.064912
| -414.328848
| -414.321481
| -414.320537
| -414.361341
| 26.464
|
C#CC#CC1=CN=NO1
|
C#CC#Cc1cnno1
| false
|
CCCCC1CCCC1
|
c1conn1
| 118.095
| 30.009
| 0.0543
| 3
| 0
|
11,327
| 4.81083
| 1.48592
| 1.15179
| 2.7007
| 61.44
| -0.2632
| -0.0087
| 0.2545
| 980.7763
| 0.107909
| -415.917498
| -415.909976
| -415.909031
| -415.950043
| 26.177
|
CN=C1COC(=O)N1
|
CN=C1COC(=O)N1
| true
|
CCC1CCC(C)C1
|
N=C1COC(=O)N1
| 114.104
| 27.8427
| -0.2455
| 3
| 1
|
59,997
| 2.2897
| 1.03103
| 0.82836
| 1.3591
| 89.16
| -0.2606
| 0.0718
| 0.3324
| 1,545.6621
| 0.227104
| -389.486596
| -389.475714
| -389.47477
| -389.522416
| 40.897
|
CC(O)CC(C)C1CC1
|
CC(O)CC(C)C1CC1
| true
|
CC(C)CC(C)C1CC1
|
C1CC1
| 128.215
| 38.1858
| 1.8034
| 1
| 1
|
44,888
| 3.1465
| 1.56305
| 1.38069
| 5.1689
| 68.92
| -0.2546
| 0.0103
| 0.2649
| 961.2252
| 0.126211
| -437.864113
| -437.857379
| -437.856434
| -437.895195
| 27.015
|
O=C1OC2CC1C21CN1
|
O=C1OC2CC1C21CN1
| true
|
CC1CC2CC1C21CC1
|
O=C1OC2CC1C21CN1
| 125.127
| 28.7207
| -0.7263
| 3
| 1
|
111,320
| 2.15545
| 1.57629
| 1.22827
| 1.7234
| 75.41
| -0.2259
| 0.0745
| 0.3003
| 1,126.5202
| 0.168756
| -440.221766
| -440.212278
| -440.211334
| -440.255652
| 35.614
|
COC1C2NC2C1(C)O
|
COC1C2NC2C1(C)O
| true
|
CCC1C2CC2C1(C)C
|
C1CC2NC12
| 129.159
| 32.1325
| -0.8936
| 3
| 2
|
35,016
| 2.86295
| 1.32442
| 1.08374
| 1.1567
| 80.62
| -0.2414
| 0.0144
| 0.2557
| 1,119.3771
| 0.109974
| -383.372013
| -383.363763
| -383.362818
| -383.404721
| 31.48
|
C#CC1C2OCC12C#C
|
C#CC1C2OCC12C#C
| true
|
CCC1C2CCC12CC
|
C1OC2CC12
| 118.135
| 33.329
| 0.2678
| 1
| 0
|
52,362
| 5.79169
| 0.57287
| 0.52986
| 0.9052
| 74.78
| -0.2627
| -0.0501
| 0.2126
| 1,925.76
| 0.122692
| -434.083904
| -434.074018
| -434.073074
| -434.120817
| 32.991
|
N=C(NCCC=O)C#N
|
N#CC(=N)NCCC=O
| false
|
CCCCCC(C)CC
| 125.131
| 32.0234
| -0.33415
| 3
| 2
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.