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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
95,627
| 2.01349
| 1.76249
| 1.02079
| 3.7558
| 83.35
| -0.2316
| 0.0348
| 0.2664
| 1,224.1478
| 0.195786
| -404.405848
| -404.396668
| -404.395724
| -404.439746
| 34.931
|
CC1CCCC(=O)N1C
|
CC1CCCC(=O)N1C
| true
|
CC1CCCC(C)C1C
|
O=C1CCCCN1
| 127.187
| 36.083
| 1.0172
| 1
| 0
|
21,946
| 6.75459
| 1.01237
| 0.9416
| 2.2791
| 66.32
| -0.2358
| 0.0238
| 0.2596
| 1,197.2513
| 0.132446
| -379.93514
| -379.92734
| -379.926396
| -379.968347
| 27.722
|
OCCC1=CNN=C1
|
OCCc1cn[nH]c1
| false
|
CCCC1CCCC1
|
c1cn[nH]c1
| 112.132
| 29.3775
| -0.0555
| 2
| 2
|
97,915
| 3.38341
| 0.61483
| 0.54121
| 1.0841
| 92.5
| -0.2361
| 0.0592
| 0.2953
| 2,151.4999
| 0.202308
| -388.265569
| -388.25379
| -388.252846
| -388.304673
| 40.495
|
CCC#CCC(C)OC
|
CCC#CCC(C)OC
| true
|
CCCCCC(C)CC
| 126.199
| 39.155
| 1.8248
| 1
| 0
|
|
43,613
| 2.43326
| 1.45914
| 1.05938
| 2.8557
| 61.18
| -0.3263
| -0.0681
| 0.2581
| 1,060.339
| 0.064639
| -451.569056
| -451.561389
| -451.560445
| -451.601787
| 26.95
|
O=C1CC(O1)(C#N)C#N
|
N#CC1(C#N)CC(=O)O1
| false
|
CCC1(CC)CC(C)C1
|
O=C1CCO1
| 122.083
| 24.666
| -0.28074
| 4
| 0
|
36,694
| 4.96974
| 0.74365
| 0.71189
| 5.2433
| 76.1
| -0.2658
| 0.0358
| 0.3017
| 1,558.4213
| 0.147534
| -401.924442
| -401.916002
| -401.915058
| -401.95849
| 30.916
|
N#CCCC1CC2OC12
|
N#CCCC1CC2OC12
| true
|
CCCCC1CC2CC12
|
C1CC2OC12
| 123.155
| 31.615
| 1.07748
| 2
| 0
|
67,852
| 2.51798
| 1.71413
| 1.3812
| 4.575
| 69.4
| -0.2647
| -0.0078
| 0.2568
| 967.2557
| 0.113192
| -416.819124
| -416.811523
| -416.810579
| -416.851204
| 28.406
|
CC12N=COC1C2C#N
|
CC12N=COC1C2C#N
| true
|
CCC1C2CCCC12C
|
C1=NC2CC2O1
| 122.127
| 30.873
| 0.32558
| 3
| 0
|
67,488
| 2.47805
| 1.63943
| 1.23867
| 2.6296
| 83.11
| -0.2023
| 0.048
| 0.2503
| 1,069.4672
| 0.145939
| -364.684026
| -364.675759
| -364.674815
| -364.716312
| 32.847
|
CC12C3NC3C1C2C#C
|
C#CC1C2C3NC3C12C
| false
|
CCC1C2C3CC3C12C
|
C1C2C1C1NC21
| 119.167
| 34.6317
| 0.2259
| 1
| 1
|
30,771
| 2.93192
| 1.30089
| 0.94689
| 1.8746
| 80.32
| -0.1794
| 0.0468
| 0.2262
| 1,245.9686
| 0.160466
| -419.233723
| -419.224385
| -419.223441
| -419.267726
| 34.672
|
CN1C=CC(CO)=C1N
|
Cn1ccc(CO)c1N
| false
|
CCC1CCC(C)C1C
|
c1cc[nH]c1
| 126.159
| 35.7482
| 0.0996
| 3
| 2
|
100,956
| 2.1474
| 1.17611
| 0.99079
| 0.9956
| 85.87
| -0.2191
| 0.0747
| 0.2938
| 1,371.6274
| 0.214809
| -405.515779
| -405.504717
| -405.503772
| -405.551487
| 40.947
|
CC(CO)C1(C)CN1C
|
CC(CO)C1(C)CN1C
| true
|
CCC(C)C1(C)CC1C
|
C1CN1
| 129.203
| 37.2848
| 0.3189
| 2
| 1
|
24,663
| 4.7465
| 1.18689
| 1.01808
| 1.991
| 73.71
| -0.2602
| -0.0499
| 0.2103
| 1,130.6722
| 0.1162
| -413.007109
| -413.000117
| -412.999173
| -413.039171
| 25.75
|
C1NC1C1=NC=NC=N1
|
c1ncnc(C2CN2)n1
| false
|
C1CCC(C2CC2)CC1
|
c1ncnc(C2CN2)n1
| 122.131
| 30.5707
| -0.4841
| 4
| 1
|
125,699
| 5.79878
| 0.95113
| 0.87264
| 2.4859
| 77.92
| -0.2377
| -0.0128
| 0.225
| 1,339.3316
| 0.136903
| -417.9857
| -417.97757
| -417.976626
| -418.018989
| 29.79
|
CC1=NOC(=C1)C1CN1
|
Cc1cc(C2CN2)on1
| false
|
CC1CCC(C2CC2)C1
|
c1cc(C2CN2)on1
| 124.143
| 31.9837
| 0.62732
| 3
| 1
|
120,656
| 4.75333
| 0.73202
| 0.68955
| 2.0411
| 79.81
| -0.2519
| 0.0707
| 0.3227
| 1,706.6527
| 0.180801
| -424.188444
| -424.17888
| -424.177936
| -424.223815
| 34.47
|
CCCC1OC11COC1
|
CCCC1OC12COC2
| false
|
CCCC1CC12CCC2
|
C1OCC12CO2
| 128.171
| 33.331
| 0.9543
| 2
| 0
|
52,418
| 5.72235
| 0.51225
| 0.49716
| 3.642
| 84.94
| -0.249
| 0.0344
| 0.2834
| 2,218.8159
| 0.193989
| -404.36595
| -404.355719
| -404.354775
| -404.403549
| 36.146
|
O=CNCCCC1CC1
|
O=CNCCCC1CC1
| true
|
CCCCCCC1CC1
|
C1CC1
| 127.187
| 36.0247
| 0.9226
| 1
| 1
|
34,085
| 3.58703
| 1.58877
| 1.365
| 3.9331
| 73.55
| -0.2379
| -0.0205
| 0.2175
| 930.2007
| 0.114601
| -379.623918
| -379.617381
| -379.616437
| -379.654639
| 26.699
|
N#CC12NC3C(C=C1)C23
|
N#CC12C=CC3C(N1)C32
| false
|
CCC12CCC3C(C1)C32
|
C1=CC2C3NC1C23
| 118.139
| 31.3877
| 0.03638
| 2
| 1
|
70,471
| 3.20799
| 1.02145
| 0.91086
| 3.475
| 82.64
| -0.2537
| 0.0265
| 0.2801
| 1,364.7699
| 0.170188
| -403.122654
| -403.113539
| -403.112595
| -403.157394
| 33.605
|
CC12CC1CC2OC=N
|
CC12CC1CC2OC=N
| true
|
CCCC1CC2CC12C
|
C1CC2CC12
| 125.171
| 34.4877
| 1.40857
| 2
| 1
|
41,233
| 3.32928
| 1.86673
| 1.75627
| 1.0156
| 72.94
| -0.2329
| 0.0625
| 0.2954
| 852.38
| 0.151611
| -401.873678
| -401.867805
| -401.86686
| -401.903456
| 25.996
|
C1OC23CC4C(C2)N4C13
|
C1OC23CC4C(C2)N4C13
| true
|
C1CC23CC4C(C2)C4C13
|
C1OC23CC4C(C2)N4C13
| 123.155
| 31.12
| -0.0158
| 2
| 0
|
50,570
| 3.0869
| 1.56235
| 1.41887
| 3.5036
| 67.53
| -0.2386
| -0.0232
| 0.2154
| 960.7525
| 0.136494
| -458.942066
| -458.934768
| -458.933824
| -458.974012
| 28.012
|
O=CC1OCC2CC1O2
|
O=CC1OCC2CC1O2
| true
|
CCC1CCC2CC1C2
|
C1OCC2CC1O2
| 128.127
| 29.082
| -0.2584
| 3
| 0
|
57,735
| 3.15502
| 0.87795
| 0.81662
| 1.3392
| 66.38
| -0.2695
| -0.0437
| 0.2258
| 1,414.8669
| 0.131094
| -496.125326
| -496.11504
| -496.114095
| -496.162029
| 35.058
|
CC(O)(COC=O)C=O
|
CC(O)(C=O)COC=O
| false
|
CCCCC(C)(C)CC
| 132.115
| 28.7038
| -0.8907
| 4
| 1
|
|
47,607
| 2.3305
| 1.87856
| 1.14219
| 3.4534
| 71.33
| -0.2407
| 0.0229
| 0.2636
| 1,053.3713
| 0.150602
| -439.110574
| -439.102941
| -439.101997
| -439.143383
| 29.004
|
O=C1NCCC2OCC12
|
O=C1NCCC2OCC12
| true
|
CC1CCCC2CCC12
|
O=C1NCCC2OCC12
| 127.143
| 30.8567
| -0.4787
| 2
| 1
|
104,843
| 2.21834
| 1.20833
| 1.13001
| 3.1861
| 81.39
| -0.2419
| 0.0575
| 0.2994
| 1,275.0124
| 0.204974
| -425.41108
| -425.400926
| -425.399982
| -425.445739
| 38.396
|
CC1CCC1(CO)CO
|
CC1CCC1(CO)CO
| true
|
CCC1(CC)CCC1C
|
C1CCC1
| 130.187
| 35.0026
| 0.3873
| 2
| 2
|
126,040
| 3.80777
| 1.15402
| 1.03374
| 4.2065
| 76.78
| -0.2419
| -0.0121
| 0.2298
| 1,186.3168
| 0.137058
| -417.978072
| -417.970189
| -417.969245
| -418.011144
| 29.375
|
CC1NC1C1=CC=NO1
|
CC1NC1c1ccno1
| false
|
CC1CC1C1CCCC1
|
c1cc(C2CN2)on1
| 124.143
| 31.8417
| 0.7074
| 3
| 1
|
90,183
| 4.01312
| 1.54629
| 1.38322
| 1.4163
| 82.58
| -0.2152
| 0.0858
| 0.301
| 1,001.0434
| 0.173061
| -365.910885
| -365.903998
| -365.903054
| -365.941717
| 29.148
|
CC1CC23CC4C2N1C34
|
CC1CC23CC4C2N1C43
| false
|
CC1CC23CC4C2C1C43
|
C1CC23CC4C2N1C43
| 121.183
| 34.034
| 0.8513
| 1
| 0
|
75,099
| 3.05496
| 1.36988
| 0.95675
| 1.5158
| 79.53
| -0.2553
| -0.0395
| 0.2158
| 1,189.2975
| 0.137491
| -418.081166
| -418.072955
| -418.07201
| -418.11422
| 30.911
|
CC1=CCC(=O)NC1=N
|
CC1=CCC(=O)NC1=N
| true
|
CC1CCC(C)C(C)C1
|
N=C1C=CCC(=O)N1
| 124.143
| 34.2434
| 0.42987
| 2
| 2
|
67,396
| 2.91391
| 1.61661
| 1.44216
| 2.3248
| 69.9
| -0.2423
| 0.0234
| 0.2657
| 947.6356
| 0.125907
| -437.865439
| -437.858538
| -437.857593
| -437.896495
| 28.04
|
OC12C3CC1OC(=N)C23
|
N=C1OC2CC3C1C23O
| false
|
CC1CC2CC3C1C23C
|
N=C1OC2CC3C1C23
| 125.127
| 29.1465
| -0.25673
| 3
| 2
|
64,691
| 4.77493
| 0.87012
| 0.83095
| 2.955
| 74.8
| -0.2733
| -0.0015
| 0.2718
| 1,347.9394
| 0.124233
| -396.939799
| -396.9308
| -396.929856
| -396.973848
| 32.627
|
NC1(CC#N)CC1C#N
|
N#CCC1(N)CC1C#N
| false
|
CCCC1(C)CC1CC
|
C1CC1
| 121.143
| 30.8684
| 0.14106
| 3
| 1
|
40,822
| 3.68256
| 0.98285
| 0.83254
| 1.2996
| 85.77
| -0.2435
| 0.0897
| 0.3332
| 1,440.9213
| 0.208063
| -388.290365
| -388.281837
| -388.280892
| -388.323677
| 33.65
|
C1CC1C1CCOCC1
|
C1CC(C2CC2)CCO1
| false
|
C1CCC(C2CC2)CC1
|
C1CC(C2CC2)CCO1
| 126.199
| 36.267
| 1.823
| 1
| 0
|
32,007
| 2.80971
| 1.32934
| 0.95628
| 4.4496
| 80.29
| -0.2296
| -0.0533
| 0.1763
| 1,227.0086
| 0.136389
| -421.900895
| -421.89271
| -421.891766
| -421.934216
| 30.423
|
CCC1=CC=CC(=O)O1
|
CCc1cccc(=O)o1
| false
|
CCC1CCCC(C)C1
|
O=c1cccco1
| 124.139
| 34.356
| 1.2022
| 2
| 0
|
69,057
| 3.35174
| 1.02565
| 0.89592
| 3.1885
| 77.11
| -0.2431
| -0.0253
| 0.2178
| 1,338.7483
| 0.156277
| -423.010073
| -423.000813
| -422.999869
| -423.044892
| 33.668
|
CC12CCC1(CC=O)O2
|
CC12CCC1(CC=O)O2
| true
|
CCCC12CCC1(C)C2
|
C1CC2OC12
| 126.155
| 32.136
| 0.8969
| 2
| 0
|
105,560
| 2.0497
| 1.46084
| 1.2159
| 0.9195
| 75.71
| -0.2519
| -0.0387
| 0.2132
| 1,137.4519
| 0.132133
| -421.788344
| -421.778912
| -421.777968
| -421.822815
| 33.967
|
CCC1(OCC1=O)C#C
|
C#CC1(CC)OCC1=O
| false
|
CCC1(CC)CCC1C
|
O=C1COC1
| 124.139
| 32.814
| 0.3677
| 2
| 0
|
35,416
| 2.61764
| 1.67867
| 1.36045
| 1.0554
| 81.7
| -0.2156
| 0.0205
| 0.2361
| 1,006.6715
| 0.148631
| -364.757385
| -364.749745
| -364.748801
| -364.789605
| 30.203
|
C#CC1CC2C=CCN12
|
C#CC1CC2C=CCN12
| true
|
CCC1CC2CCCC12
|
C1=CC2CCN2C1
| 119.167
| 36.872
| 0.6323
| 1
| 0
|
120,730
| 2.60162
| 0.88049
| 0.73024
| 0.8384
| 87.22
| -0.2219
| 0.0747
| 0.2966
| 1,653.3635
| 0.215058
| -405.51672
| -405.505725
| -405.50478
| -405.553448
| 40.057
|
CC(C)N1CC1CCO
|
CC(C)N1CC1CCO
| true
|
CCCC1CC1C(C)C
|
C1CN1
| 129.203
| 37.3328
| 0.4614
| 2
| 1
|
87,002
| 3.42757
| 0.87126
| 0.76233
| 4.748
| 78.16
| -0.248
| 0.0302
| 0.2782
| 1,535.7082
| 0.169807
| -440.267741
| -440.258168
| -440.257224
| -440.303505
| 34.063
|
CC1CC(COC=N)O1
|
CC1CC(COC=N)O1
| true
|
CCCCC1CC(C)C1
|
C1COC1
| 129.159
| 33.6877
| 0.78747
| 3
| 1
|
105,576
| 2.05728
| 1.56663
| 1.34583
| 2.9423
| 67.14
| -0.2827
| -0.0255
| 0.2572
| 1,040.3049
| 0.111312
| -453.928737
| -453.919989
| -453.919045
| -453.962454
| 30.73
|
COC1(COC1=N)C#N
|
COC1(C#N)COC1=N
| false
|
CCC1(CC)CCC1C
|
N=C1CCO1
| 126.115
| 29.0317
| -0.09735
| 4
| 1
|
106,702
| 2.41691
| 1.46549
| 1.18272
| 1.8105
| 82.06
| -0.2472
| 0.0811
| 0.3283
| 1,171.0125
| 0.181207
| -387.04422
| -387.035205
| -387.034261
| -387.077794
| 34.535
|
CCC12CC1(C)C1OC21
|
CCC12CC1(C)C1OC12
| false
|
CCC12CC1(C)C1CC12
|
C1C2C1C1OC21
| 124.183
| 34.109
| 1.5738
| 1
| 0
|
12,134
| 4.53618
| 1.65924
| 1.47554
| 1.5137
| 72.88
| -0.2221
| 0.0825
| 0.3046
| 922.624
| 0.152594
| -347.751651
| -347.744182
| -347.743238
| -347.782893
| 29.578
|
CC12CC1C1(CC1)O2
|
CC12CC1C1(CC1)O2
| true
|
CC12CC1C1(CC1)C2
|
C1C2OC3(CC3)C12
| 110.156
| 29.562
| 1.3278
| 1
| 0
|
106,129
| 2.7782
| 1.63516
| 1.45107
| 0.6888
| 79.43
| -0.2184
| 0.0195
| 0.2379
| 1,001.6827
| 0.160212
| -385.848504
| -385.84092
| -385.839976
| -385.880432
| 30.279
|
COC12C3CC1C=CC23
|
COC12C3C=CC1C2C3
| false
|
CCC12C3CCC1C2C3
|
C1=CC2C3CC1C23
| 122.167
| 33.967
| 1.2073
| 1
| 0
|
127,420
| 2.34245
| 1.57484
| 0.96098
| 2.894
| 84.53
| -0.1984
| 0.044
| 0.2424
| 1,256.5919
| 0.170494
| -399.364379
| -399.354027
| -399.353082
| -399.399659
| 36.556
|
CN1N=C(C)C(C)=C1N
|
Cc1nn(C)c(N)c1C
| false
|
CC1CC(C)C(C)C1C
|
c1cn[nH]c1
| 125.175
| 37.0944
| 0.61914
| 3
| 1
|
132,494
| 3.06334
| 1.32629
| 0.93175
| 2.8111
| 76.41
| -0.2085
| -0.0179
| 0.1906
| 1,179.4291
| 0.125116
| -442.103366
| -442.095457
| -442.094513
| -442.135521
| 30.658
|
CC1=CC(F)=CN=C1N
|
Cc1cc(F)cnc1N
| false
|
CC1CCC(C)C(C)C1
|
c1ccncc1
| 126.134
| 33.3444
| 1.11132
| 2
| 1
|
16,246
| 2.78558
| 2.21854
| 1.4722
| 1.4537
| 74.49
| -0.2369
| 0.0873
| 0.3242
| 924.5642
| 0.177879
| -349.001486
| -348.993615
| -348.99267
| -349.033743
| 30.368
|
CC1OCCC11CC1
|
CC1OCCC12CC2
| false
|
CC1CCCC12CC2
|
C1CC2(CC2)CO1
| 112.172
| 31.698
| 1.5754
| 1
| 0
|
7,302
| 4.52167
| 1.20145
| 0.98117
| 4.0079
| 62.06
| -0.2547
| 0.0104
| 0.2651
| 1,112.4977
| 0.119309
| -396.028442
| -396.01982
| -396.018876
| -396.06207
| 30.675
|
NC(CC#N)C(N)=O
|
N#CCC(N)C(N)=O
| false
|
CCCC(C)C(C)C
| 113.12
| 27.3998
| -1.28732
| 3
| 2
|
|
17,139
| 5.39813
| 1.15234
| 1.09556
| 1.4664
| 72.91
| -0.2216
| 0.084
| 0.3057
| 1,137.3818
| 0.165623
| -365.014178
| -365.006244
| -365.0053
| -365.046754
| 30.122
|
OC1CN(C1)C1CC1
|
OC1CN(C2CC2)C1
| false
|
CC1CC(C2CC2)C1
|
C1CN(C2CC2)C1
| 113.16
| 30.6018
| -0.1747
| 2
| 1
|
53,383
| 2.7711
| 0.93367
| 0.83874
| 0.1873
| 95.62
| -0.2352
| 0.0546
| 0.2898
| 1,549.5375
| 0.203461
| -351.136783
| -351.126027
| -351.125083
| -351.173414
| 39.196
|
CC#CC1CCC1(C)C
|
CC#CC1CCC1(C)C
| true
|
CCCC1CCC1(C)C
|
C1CCC1
| 122.211
| 39.955
| 2.4459
| 0
| 0
|
133,508
| 3.95553
| 0.65286
| 0.62394
| 3.3367
| 55.98
| -0.3169
| -0.0197
| 0.2972
| 1,644.3325
| 0.060998
| -545.884994
| -545.876386
| -545.875442
| -545.92205
| 28.61
|
FC(F)(F)C#CCC#N
|
N#CCC#CC(F)(F)F
| false
|
CCCCCC(C)(C)C
| 133.072
| 24.061
| 1.46578
| 1
| 0
|
|
36,619
| 5.53383
| 0.75721
| 0.72678
| 4.3225
| 76.98
| -0.2635
| 0.0348
| 0.2982
| 1,541.4622
| 0.147218
| -401.931368
| -401.922771
| -401.921827
| -401.965564
| 31.418
|
N#CCCC12CCC1O2
|
N#CCCC12CCC1O2
| true
|
CCCCC12CCC1C2
|
C1CC2OC12
| 123.155
| 31.685
| 1.22158
| 2
| 0
|
35,090
| 3.07968
| 1.53495
| 1.18877
| 2.6523
| 78.23
| -0.2297
| 0.0083
| 0.238
| 1,043.7051
| 0.137574
| -380.819821
| -380.812268
| -380.811324
| -380.852063
| 29.139
|
C#CC1N=CN2CCC12
|
C#CC1N=CN2CCC12
| true
|
CCC1CCC2CCC12
|
C1=NCC2CCN12
| 120.155
| 36.224
| 0.1044
| 2
| 0
|
116,219
| 2.2281
| 1.57414
| 1.03147
| 1.9812
| 71.44
| -0.2429
| 0.0612
| 0.3041
| 1,182.7373
| 0.158494
| -460.123704
| -460.114979
| -460.114035
| -460.157803
| 31.923
|
COC1COCC11CO1
|
COC1COCC12CO2
| false
|
CCC1CCCC12CC2
|
C1CC2(CO1)CO2
| 130.143
| 30.299
| -0.1994
| 3
| 0
|
66,591
| 2.90075
| 1.86406
| 1.57417
| 1.3003
| 76.74
| -0.2316
| 0.0717
| 0.3033
| 920.9278
| 0.161677
| -385.848287
| -385.841452
| -385.840508
| -385.879085
| 28.912
|
OC12C3C1C1C3CCC21
|
OC12C3CCC4C3C1C42
| false
|
CC12C3CCC4C3C1C42
|
C1CC2C3C1C1C2C31
| 122.167
| 31.6338
| 0.6331
| 1
| 1
|
90,706
| 3.09729
| 1.39172
| 1.09649
| 1.4226
| 83.96
| -0.2397
| 0.0191
| 0.2588
| 1,182.755
| 0.183166
| -387.095656
| -387.087195
| -387.086251
| -387.128537
| 32.933
|
CC1OC2C1C=CC2C
|
CC1C=CC2C(C)OC12
| false
|
CC1CC2C(C)CCC12
|
C1=CC2COC2C1
| 124.183
| 36.129
| 1.5958
| 1
| 0
|
67,572
| 3.0019
| 1.97891
| 1.48877
| 1.6092
| 69.98
| -0.2406
| 0.0759
| 0.3165
| 889.6758
| 0.137243
| -421.740871
| -421.734499
| -421.733555
| -421.771124
| 27.585
|
OC12C3CC3C3C1OC23
|
OC12C3CC3C3C1OC32
| false
|
CC12C3CC3C3C1CC32
|
C1C2C1C1C3OC1C23
| 124.139
| 28.6978
| -0.2356
| 2
| 1
|
17,011
| 6.41014
| 1.40406
| 1.34472
| 1.3804
| 63.13
| -0.2672
| -0.0152
| 0.252
| 878.1395
| 0.096375
| -361.437052
| -361.430665
| -361.429721
| -361.467666
| 23.949
|
N#CC1C2CC1C2=O
|
N#CC1C2CC1C2=O
| true
|
CCC1C2CC1C2C
|
O=C1C2CC1C2
| 107.112
| 25.707
| 0.34498
| 2
| 0
|
68,405
| 2.1181
| 1.82085
| 1.52819
| 1.5416
| 84.5
| -0.2325
| 0.0792
| 0.3116
| 1,056.1613
| 0.205285
| -388.286153
| -388.277184
| -388.27624
| -388.318736
| 36.443
|
CC12CC(C1)OC2(C)C
|
CC12CC(C1)OC2(C)C
| true
|
CC1(C)CC2CC1(C)C2
|
C1OC2CC1C2
| 126.199
| 36.293
| 1.9639
| 1
| 0
|
117,690
| 3.81079
| 0.73517
| 0.7233
| 4.0791
| 89.98
| -0.3099
| 0.0323
| 0.3422
| 1,704.7308
| 0.21501
| -368.448891
| -368.437659
| -368.436714
| -368.48519
| 41.048
|
CCCC(C)(C)CC#N
|
CCCC(C)(C)CC#N
| true
|
CCCC(C)(C)CCC
| 125.215
| 38.919
| 2.72638
| 1
| 0
|
|
95,991
| 2.76032
| 1.37925
| 1.03958
| 2.6374
| 67.63
| -0.2437
| 0.0271
| 0.2708
| 1,143.0517
| 0.149232
| -476.254069
| -476.245594
| -476.244649
| -476.288179
| 31.873
|
NC(=O)C1COCC1O
|
NC(=O)C1COCC1O
| true
|
CC(C)C1CCCC1C
|
C1CCOC1
| 131.131
| 29.5102
| -1.521
| 3
| 2
|
68,496
| 3.23933
| 1.32335
| 1.12167
| 2.3405
| 71.58
| -0.2675
| -0.0204
| 0.2471
| 1,071.3216
| 0.112231
| -416.769257
| -416.761211
| -416.760267
| -416.801903
| 29.555
|
CC12NC(C1C#N)C2=O
|
CC12NC(C1=O)C2C#N
| false
|
CCC1C2CC1(C)C2C
|
O=C1C2CC1N2
| 122.127
| 29.4387
| -0.56062
| 3
| 1
|
86,751
| 4.22247
| 0.96981
| 0.85896
| 2.101
| 81.64
| -0.2348
| 0.008
| 0.2429
| 1,373.3611
| 0.171553
| -403.118371
| -403.109855
| -403.108911
| -403.151994
| 32.617
|
OC1CC(C=C1)N1CC1
|
OC1C=CC(N2CC2)C1
| false
|
CC1CCC(C2CC2)C1
|
C1=CC(N2CC2)CC1
| 125.171
| 35.1248
| -0.0086
| 2
| 1
|
89,763
| 2.06301
| 1.66203
| 1.11543
| 3.9827
| 83.15
| -0.2816
| 0.0257
| 0.3073
| 1,162.5594
| 0.170851
| -366.01078
| -366.001877
| -366.000933
| -366.044579
| 33.767
|
CC1CC2(CC2)C1C#N
|
CC1CC2(CC2)C1C#N
| true
|
CCC1C(C)CC12CC2
|
C1CC2(C1)CC2
| 121.183
| 34.551
| 1.94618
| 1
| 0
|
58,115
| 2.82378
| 0.99018
| 0.89483
| 0.6956
| 94.58
| -0.2576
| 0.0516
| 0.3093
| 1,467.8044
| 0.225175
| -352.335431
| -352.323917
| -352.322973
| -352.371474
| 43.678
|
CC(C)C(C)(C)CC#C
|
C#CCC(C)(C)C(C)C
| false
|
CCCC(C)(C)C(C)C
| 124.227
| 42.069
| 2.6919
| 0
| 0
|
|
62,364
| 2.39893
| 1.82502
| 1.18432
| 3.8648
| 66.66
| -0.2803
| -0.0378
| 0.2425
| 997.1017
| 0.098902
| -436.631875
| -436.624034
| -436.62309
| -436.664184
| 29.142
|
CC1(C#N)C2OC1C2=O
|
CC1(C#N)C2OC1C2=O
| true
|
CCC1(C)C2CC1C2C
|
O=C1C2CC1O2
| 123.111
| 27.388
| -0.13362
| 3
| 0
|
107,412
| 2.87758
| 1.22977
| 1.03032
| 1.9864
| 75.79
| -0.2031
| 0.0611
| 0.2642
| 1,237.4086
| 0.170125
| -440.254093
| -440.245012
| -440.244067
| -440.287977
| 33.756
|
CN1CC2OC2(CO)C1
|
CN1CC2OC2(CO)C1
| true
|
CCC12CC(C)CC1C2
|
C1NCC2OC12
| 129.159
| 32.1868
| -0.9383
| 3
| 1
|
26,002
| 4.93923
| 0.94395
| 0.80132
| 1.6307
| 69.94
| -0.2396
| -0.0195
| 0.2201
| 1,370.9369
| 0.123481
| -437.93932
| -437.930815
| -437.929871
| -437.974255
| 29.748
|
CC(=O)CC1=COC=N1
|
CC(=O)Cc1cocn1
| false
|
CC(C)CC1CCCC1
|
c1cocn1
| 125.127
| 30.888
| 0.8061
| 3
| 0
|
64,020
| 2.06781
| 1.79433
| 1.34724
| 0.1252
| 90.81
| -0.2191
| 0.0287
| 0.2478
| 1,110.0126
| 0.205837
| -351.162568
| -351.1537
| -351.152756
| -351.195236
| 36.278
|
CC1(C)CC=CC11CC1
|
CC1(C)CC=CC12CC2
| false
|
CC1(C)CCCC12CC2
|
C1=CC2(CC1)CC2
| 122.211
| 39.205
| 2.7527
| 0
| 0
|
118,072
| 2.19369
| 0.92497
| 0.76651
| 2.3234
| 86.42
| -0.25
| 0.0785
| 0.3286
| 1,679.3468
| 0.225795
| -426.633887
| -426.622105
| -426.621161
| -426.671533
| 42.225
|
CCOC(C)C(O)CC
|
CCOC(C)C(O)CC
| true
|
CCCC(C)C(C)CC
| 132.203
| 37.3858
| 1.1823
| 2
| 1
|
|
118,564
| 1.57081
| 1.23382
| 0.76872
| 3.1204
| 73
| -0.2484
| 0.0332
| 0.2815
| 1,496.6223
| 0.169333
| -477.435538
| -477.424759
| -477.423815
| -477.472501
| 37.258
|
OCCC(CO)NC=O
|
O=CNC(CO)CCO
| false
|
CCCC(CC)CCC
| 133.147
| 31.7763
| -1.5243
| 3
| 3
|
|
17,258
| 3.00923
| 2.09108
| 1.75803
| 0.2208
| 79.96
| -0.2622
| 0.0941
| 0.3563
| 878.7303
| 0.177435
| -311.807703
| -311.800286
| -311.799341
| -311.838739
| 30.11
|
CC12CC(C1)C21CC1
|
CC12CC(C1)C21CC1
| true
|
CC12CC(C1)C21CC1
|
C1C2CC1C21CC1
| 108.184
| 32.498
| 2.1965
| 0
| 0
|
43,365
| 2.53596
| 1.84059
| 1.22978
| 3.3747
| 76.2
| -0.2425
| -0.0777
| 0.1648
| 987.0876
| 0.114034
| -420.630396
| -420.623398
| -420.622453
| -420.661991
| 27.041
|
O=C1C=CC=CC2OC12
|
O=C1C=CC=CC2OC12
| true
|
CC1CCCCC2CC12
|
O=C1C=CC=CC2OC12
| 122.123
| 31.948
| 0.4489
| 2
| 0
|
37,410
| 3.53617
| 1.83115
| 1.71982
| 1.6447
| 72.71
| -0.2283
| 0.0781
| 0.3065
| 852.8265
| 0.152039
| -401.88421
| -401.878489
| -401.877545
| -401.91393
| 25.474
|
C1C2C3CC4OC3C4N12
|
C1C2OC3C1C1CN1C23
| false
|
C1C2CC3C1C1CC1C23
|
C1C2OC3C1C1CN1C23
| 123.155
| 31.05
| -0.1599
| 2
| 0
|
80,757
| 4.44126
| 1.09983
| 1.08095
| 2.8484
| 61.5
| -0.2445
| -0.0452
| 0.1993
| 1,111.7417
| 0.110797
| -494.858892
| -494.850936
| -494.849991
| -494.892125
| 28.874
|
OC1C2OC(OC12)C=O
|
O=CC1OC2C(O)C2O1
| false
|
CCC1CC2C(C)C2C1
|
C1OC2CC2O1
| 130.099
| 25.6048
| -1.3301
| 4
| 1
|
73,730
| 2.61407
| 1.89455
| 1.39925
| 0.9125
| 74.22
| -0.2313
| 0.0696
| 0.3009
| 966.8005
| 0.161318
| -422.991176
| -422.983966
| -422.983022
| -423.022222
| 30.028
|
OC12COCC3CC1C23
|
OC12COCC3CC1C32
| false
|
CC12CCCC3CC1C32
|
C1OCC2C3CC1C23
| 126.155
| 30.8558
| 0.0136
| 2
| 1
|
63,263
| 2.10156
| 1.50752
| 1.37136
| 2.7307
| 75.51
| -0.2411
| 0.0263
| 0.2674
| 1,105.275
| 0.167616
| -440.318696
| -440.308428
| -440.307484
| -440.353153
| 38.297
|
CC1(C)NC(=O)C1(C)O
|
CC1(C)NC(=O)C1(C)O
| true
|
CC1CC(C)(C)C1(C)C
|
O=C1CCN1
| 129.159
| 32.8455
| -0.3542
| 2
| 2
|
85,446
| 2.59828
| 1.47923
| 1.11871
| 4.0463
| 76.95
| -0.2517
| 0.0295
| 0.2813
| 1,134.6924
| 0.160211
| -419.206647
| -419.198329
| -419.197385
| -419.239672
| 32.059
|
CC1OC(=N)CC11CN1
|
CC1OC(=N)CC12CN2
| false
|
CC1CC(C)C2(CC2)C1
|
N=C1CC2(CN2)CO1
| 126.159
| 33.6244
| 0.11447
| 3
| 2
|
36,258
| 5.32981
| 0.98623
| 0.95494
| 5.5029
| 77.17
| -0.2466
| 0.0339
| 0.2805
| 1,239.0649
| 0.137034
| -380.782416
| -380.775117
| -380.774172
| -380.814757
| 28.04
|
N#CCC1C2C3CC2N13
|
N#CCC1C2C3CC2N13
| true
|
CCCC1C2C3CC2C13
|
C1C2C3CN2C13
| 120.155
| 31.54
| 0.35498
| 2
| 0
|
16,678
| 2.93139
| 2.26294
| 1.8258
| 3.06
| 63.6
| -0.2311
| -0.0194
| 0.2118
| 794.1263
| 0.13096
| -383.73368
| -383.7269
| -383.725956
| -383.764516
| 26.332
|
CC1C2CC(=O)C1O2
|
CC1C2CC(=O)C1O2
| true
|
CC1CC2CC1C2C
|
O=C1CC2CC1O2
| 112.128
| 27.449
| 0.3627
| 2
| 0
|
40,006
| 3.2746
| 1.59061
| 1.49299
| 1.589
| 78.32
| -0.2416
| 0.0118
| 0.2534
| 967.7609
| 0.161681
| -385.870823
| -385.863991
| -385.863046
| -385.901737
| 28.882
|
C1CC11CC2OC1C=C2
|
C1=CC2OC1CC21CC1
| false
|
C1CC2CC1CC21CC1
|
C1=CC2OC1CC21CC1
| 122.167
| 34.085
| 1.4939
| 1
| 0
|
58,766
| 2.92603
| 1.30899
| 1.2516
| 1.4154
| 84.94
| -0.2337
| 0.0803
| 0.314
| 1,173.5661
| 0.206368
| -388.283053
| -388.274274
| -388.273329
| -388.316138
| 34.975
|
CC(C)C12CC(C1)CO2
|
CC(C)C12CC(CO1)C2
| false
|
CC(C)C12CCC(C1)C2
|
C1OC2CC1C2
| 126.199
| 36.245
| 1.8214
| 1
| 0
|
31,227
| 2.08356
| 1.35329
| 0.89672
| 2.0007
| 83.85
| -0.1946
| 0.0448
| 0.2394
| 1,344.26
| 0.171304
| -403.1844
| -403.174744
| -403.1738
| -403.220651
| 35.048
|
CCC1=C(CO)C=CN1
|
CCc1[nH]ccc1CO
| false
|
CCC1CCCC1CC
|
c1cc[nH]c1
| 125.171
| 36.0935
| 1.0694
| 1
| 2
|
123,787
| 5.26947
| 0.99033
| 0.86643
| 3.8594
| 76.7
| -0.2075
| 0.017
| 0.2245
| 1,314.099
| 0.137099
| -417.981535
| -417.973633
| -417.972689
| -418.014947
| 29.587
|
C1CC1NC1=CC=NO1
|
c1cc(NC2CC2)on1
| false
|
C1CCC(CC2CC2)C1
|
c1cc(NC2CC2)on1
| 124.143
| 33.1477
| 1.2489
| 3
| 1
|
112,556
| 2.36113
| 1.10252
| 0.96112
| 0.1085
| 95.81
| -0.2687
| 0.0759
| 0.3445
| 1,466.6708
| 0.250489
| -353.565226
| -353.554224
| -353.55328
| -353.600488
| 42.251
|
CCC1CC(C)(C)C1C
|
CCC1CC(C)(C)C1C
| true
|
CCC1CC(C)(C)C1C
|
C1CCC1
| 126.243
| 41.343
| 3.0786
| 0
| 0
|
53,754
| 4.95436
| 0.6045
| 0.55583
| 3.0563
| 79.78
| -0.2524
| -0.0195
| 0.2329
| 1,926.5897
| 0.135156
| -417.979859
| -417.969952
| -417.969007
| -418.017148
| 33.839
|
NC(=O)C#CCC1CN1
|
NC(=O)C#CCC1CN1
| true
|
CC(C)CCCC1CC1
|
C1CN1
| 124.143
| 33.3781
| -1.163
| 2
| 2
|
38,720
| 2.54313
| 2.02999
| 1.5827
| 2.3099
| 77.24
| -0.2314
| 0.0775
| 0.3088
| 926.5246
| 0.175016
| -403.106694
| -403.09994
| -403.098996
| -403.137321
| 28.877
|
C1C2NC22CC1COC2
|
C1OCC23CC1CC2N3
| false
|
C1CC2CC3CC3(C1)C2
|
C1OCC23CC1CC2N3
| 125.171
| 33.1977
| 0.1372
| 2
| 1
|
49,832
| 1.94694
| 1.76032
| 1.11436
| 3.1905
| 69.31
| -0.2657
| -0.0442
| 0.2216
| 1,077.4605
| 0.098266
| -436.64307
| -436.634626
| -436.633681
| -436.676924
| 30.011
|
N=C1OC(C=O)C1C#C
|
C#CC1C(=N)OC1C=O
| false
|
CCC1CC(C)C1CC
|
N=C1CCO1
| 123.111
| 30.9867
| -0.18923
| 3
| 1
|
50,143
| 3.95518
| 1.14425
| 0.94968
| 5.2834
| 71.93
| -0.2538
| -0.0369
| 0.2168
| 1,194.4062
| 0.11207
| -453.928905
| -453.920751
| -453.919807
| -453.962202
| 28.997
|
N=CN1CC2(CO2)C1=O
|
N=CN1CC2(CO2)C1=O
| true
|
CCC1CC2(CC2)C1C
|
O=C1NCC12CO2
| 126.115
| 29.1797
| -0.79533
| 3
| 1
|
44,713
| 3.37946
| 1.35154
| 1.14597
| 3.9062
| 65.95
| -0.2433
| 0.0125
| 0.2557
| 1,042.3226
| 0.114958
| -454.010085
| -454.002817
| -454.001873
| -454.042293
| 27.582
|
O=C1NC2CC(=O)NC12
|
O=C1CC2NC(=O)C2N1
| false
|
CC1CC2CC(C)C2C1
|
O=C1CC2NC(=O)C2N1
| 126.115
| 28.4784
| -1.6267
| 2
| 2
|
84,662
| 2.45102
| 1.83883
| 1.40266
| 2.8415
| 67.84
| -0.257
| -0.0244
| 0.2326
| 955.3499
| 0.137535
| -458.948268
| -458.94091
| -458.939966
| -458.979676
| 29.798
|
OC1C=CC2OC2C1O
|
OC1C=CC2OC2C1O
| true
|
CC1CCC2CC2C1C
|
C1=CC2OC2CC1
| 128.127
| 29.8146
| -0.9546
| 3
| 2
|
61,184
| 3.54778
| 0.8389
| 0.77339
| 2.7359
| 78.18
| -0.272
| 0.0056
| 0.2776
| 1,477.6048
| 0.144613
| -401.926107
| -401.915865
| -401.914921
| -401.96152
| 36.752
|
CC(CC#C)C(O)C#N
|
C#CCC(C)C(O)C#N
| false
|
CCCC(C)C(C)CC
| 123.155
| 34.2338
| 0.53028
| 2
| 1
|
|
117,086
| 2.90661
| 0.89758
| 0.81705
| 3.4365
| 83.32
| -0.2377
| -0.0089
| 0.2289
| 1,570.3336
| 0.201195
| -425.435985
| -425.424567
| -425.423623
| -425.472848
| 40.84
|
COCC(=O)C(C)(C)C
|
COCC(=O)C(C)(C)C
| true
|
CCCC(C)C(C)(C)C
| 130.187
| 36.338
| 1.248
| 2
| 0
|
|
66,991
| 2.64153
| 2.08186
| 1.59514
| 1.2596
| 55.71
| -0.241
| -0.0432
| 0.1978
| 825.7052
| 0.088996
| -493.669405
| -493.662717
| -493.661773
| -493.700475
| 25.84
|
OC12C3OC(OC13)C2=O
|
O=C1C2OC3C(O2)C13O
| false
|
CC1C2CC3C(C2)C13C
|
O=C1C2OC3C(O2)C13
| 128.083
| 23.4908
| -1.5761
| 4
| 1
|
118,006
| 3.50978
| 0.77071
| 0.66233
| 4.0235
| 76.56
| -0.2786
| 0.0099
| 0.2885
| 1,697.139
| 0.168171
| -440.293786
| -440.282935
| -440.281991
| -440.330257
| 38.274
|
CCCC(O)C(O)C#N
|
CCCC(O)C(O)C#N
| true
|
CCCC(C)C(C)CC
| 129.159
| 32.5346
| 0.03188
| 3
| 2
|
|
43,337
| 2.85987
| 2.02061
| 1.51048
| 4.4372
| 73.28
| -0.2426
| -0.0508
| 0.1918
| 881.4716
| 0.126782
| -400.735684
| -400.729282
| -400.728337
| -400.766346
| 26.162
|
O=C1C=CC2CC3C2N13
|
O=C1C=CC2CC3C2N13
| true
|
CC1CCC2CC3C1C23
|
O=C1C=CC2CC3C2N13
| 121.139
| 31.669
| 0.1555
| 1
| 0
|
6,331
| 5.28624
| 1.13129
| 0.9445
| 0.8311
| 70.67
| -0.2199
| -0.0011
| 0.2188
| 1,225.3978
| 0.141159
| -397.234171
| -397.224793
| -397.223849
| -397.268999
| 32.686
|
CN=C(N)NC(C)=O
|
CN=C(N)NC(C)=O
| true
|
CCC(C)CC(C)C
| 115.136
| 31.3631
| -0.933
| 2
| 2
|
|
87,100
| 2.83833
| 1.16678
| 0.99112
| 2.7554
| 81.61
| -0.2536
| -0.0658
| 0.1878
| 1,256.2138
| 0.144588
| -401.912544
| -401.902703
| -401.901759
| -401.947329
| 35.64
|
CC1NC1(C)C(=O)C#C
|
C#CC(=O)C1(C)NC1C
| false
|
CCC(C)C1(C)CC1C
|
C1CN1
| 123.155
| 34.8427
| -0.0609
| 2
| 1
|
28,805
| 3.42564
| 1.2372
| 0.91406
| 4.7318
| 90.29
| -0.2294
| -0.0732
| 0.1562
| 1,243.6623
| 0.137633
| -384.744797
| -384.73688
| -384.735935
| -384.777538
| 29.927
|
CC1=CC=CC(=O)C=C1
|
Cc1cccc(=O)cc1
| false
|
CC1CCCC(C)CC1
|
O=c1cccccc1
| 120.151
| 37.449
| 1.35522
| 1
| 0
|
37,423
| 2.86255
| 2.12222
| 1.73093
| 1.8852
| 76.34
| -0.2066
| 0.0667
| 0.2733
| 864.6761
| 0.164018
| -382.008896
| -382.002803
| -382.001859
| -382.038949
| 26.674
|
C1C2CC3C4NC4C1N23
|
C1C2CC3C4NC4C1N23
| true
|
C1C2C1C1CC3CC2C31
|
C1C2CC3C4NC4C1N23
| 122.171
| 33.1487
| -0.4444
| 2
| 1
|
44,384
| 3.69878
| 1.54721
| 1.41345
| 2.885
| 75.82
| -0.2601
| 0.0267
| 0.2868
| 960.2444
| 0.151401
| -401.935127
| -401.928746
| -401.927802
| -401.96574
| 26.865
|
N=C1OC2C3CC(C3)C12
|
N=C1OC2C3CC(C3)C12
| true
|
CC1CC2C3CC(C3)C12
|
N=C1OC2C3CC(C3)C12
| 123.155
| 32.3037
| 1.01847
| 2
| 1
|
115,785
| 3.07175
| 0.93737
| 0.79821
| 2.9215
| 69.97
| -0.2567
| 0.015
| 0.2717
| 1,419.7188
| 0.147452
| -476.215842
| -476.206644
| -476.2057
| -476.251268
| 32.437
|
OCC1OCC1NC=O
|
O=CNC1COC1CO
| false
|
CCCC1CCC1CC
|
C1COC1
| 131.131
| 29.8135
| -1.5079
| 3
| 2
|
125,346
| 3.31663
| 1.79472
| 1.17303
| 2.696
| 73.19
| -0.2023
| 0.0057
| 0.208
| 986.1949
| 0.116104
| -413.022611
| -413.015536
| -413.014592
| -413.054042
| 26.888
|
CC1=CN=C2NC=NN12
|
Cc1cnc2[nH]cnn12
| false
|
CC1CCC2CCCC12
|
c1cn2nc[nH]c2n1
| 122.131
| 32.0747
| 0.36582
| 3
| 1
|
16,868
| 3.94447
| 1.87243
| 1.415
| 3.7728
| 68.21
| -0.2336
| 0.0354
| 0.2691
| 881.8382
| 0.145309
| -363.898593
| -363.891842
| -363.890897
| -363.929522
| 26.691
|
O=C1CCC2CC2N1
|
O=C1CCC2CC2N1
| true
|
CC1CCC2CC2C1
|
O=C1CCC2CC2N1
| 111.144
| 29.2717
| 0.2849
| 1
| 1
|
75,621
| 2.04038
| 1.77167
| 1.10296
| 2.8423
| 72.38
| -0.2401
| -0.0334
| 0.2067
| 1,117.2897
| 0.145545
| -439.055595
| -439.046219
| -439.045275
| -439.090012
| 33.777
|
CC1C(=O)C(O)C11CN1
|
CC1C(=O)C(O)C12CN2
| false
|
CC1C(C)C2(CC2)C1C
|
O=C1CC2(CN2)C1
| 127.143
| 30.9115
| -1.0919
| 3
| 2
|
118,528
| 1.662
| 1.2225
| 0.75665
| 0.7794
| 88.66
| -0.2382
| 0.0515
| 0.2897
| 1,587.7981
| 0.201719
| -388.260434
| -388.248904
| -388.24796
| -388.298248
| 40.79
|
CCOC(CC)CC#C
|
C#CCC(CC)OCC
| false
|
CCCC(CC)CCC
| 126.199
| 39.155
| 1.8248
| 1
| 0
|
|
75,502
| 2.54196
| 1.42785
| 0.9996
| 0.0932
| 91.56
| -0.2217
| 0.0332
| 0.2549
| 1,271.0961
| 0.208009
| -351.162678
| -351.154176
| -351.153232
| -351.195324
| 34.406
|
CC1=CCCC2CC2C1
|
CC1=CCCC2CC2C1
| true
|
CC1CCCC2CC2C1
|
C1=CCC2CC2CC1
| 122.211
| 39.205
| 2.7527
| 0
| 0
|
109,993
| 1.90425
| 1.43062
| 0.8815
| 5.1579
| 77.7
| -0.2341
| 0.0316
| 0.2656
| 1,333.357
| 0.170007
| -440.291598
| -440.281694
| -440.28075
| -440.327318
| 34.93
|
CC1CN(C=O)C1CO
|
CC1CN(C=O)C1CO
| true
|
CCC1CC(C)C1CC
|
C1CNC1
| 129.159
| 32.8078
| -0.5446
| 2
| 1
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.