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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
8,286
| 8.01131
| 0.90439
| 0.87902
| 3.3107
| 67.81
| -0.2291
| 0.0051
| 0.2342
| 1,304.2626
| 0.141012
| -400.990584
| -400.982325
| -400.981381
| -401.024221
| 28.881
|
CN1CC(C1)OC=O
|
CN1CC(OC=O)C1
| false
|
CCCC1CC(C)C1
|
C1CNC1
| 115.132
| 28.434
| -0.5266
| 3
| 0
|
45,333
| 2.48602
| 1.84125
| 1.14984
| 5.6506
| 75.58
| -0.248
| -0.0099
| 0.2381
| 1,043.9238
| 0.138351
| -418.04392
| -418.036593
| -418.035649
| -418.075953
| 28.379
|
N=C1CCC2CC(=O)N12
|
N=C1CCC2CC(=O)N12
| true
|
CC1CCC2CC(C)C12
|
N=C1CCC2CC(=O)N12
| 124.143
| 32.2117
| 0.35837
| 2
| 1
|
131,661
| 3.05534
| 1.26719
| 0.90426
| 1.7173
| 67.3
| -0.2594
| -0.0793
| 0.1801
| 1,188.6674
| 0.101801
| -470.003802
| -469.996115
| -469.99517
| -470.036435
| 28.134
|
OCC1=CC(=O)NN=N1
|
O=c1cc(CO)nn[nH]1
| false
|
CCC1CCCC(C)C1
|
O=c1ccnn[nH]1
| 127.103
| 28.5755
| -1.3428
| 4
| 2
|
105,505
| 2.01928
| 1.7826
| 1.18444
| 5.7029
| 67.63
| -0.2417
| 0.012
| 0.2537
| 1,085.75
| 0.148343
| -476.23597
| -476.227318
| -476.226374
| -476.269772
| 31.94
|
[NH3+]CC1(CCO1)C([O-])=O
|
[NH3+]CC1(C(=O)[O-])CCO1
| false
|
CCC1(C(C)C)CCC1
|
C1COC1
| 131.131
| 26.0621
| -2.8627
| 3
| 1
|
56,819
| 2.36911
| 1.26247
| 0.95298
| 2.8843
| 76.82
| -0.2369
| 0.0076
| 0.2445
| 1,270.3155
| 0.157096
| -419.176529
| -419.166352
| -419.165407
| -419.212079
| 36.135
|
CC1C(C(O)C#N)N1C
|
CC1C(C(O)C#N)N1C
| true
|
CCC(C)C1C(C)C1C
|
C1CN1
| 126.159
| 32.6328
| -0.42662
| 3
| 1
|
11,410
| 4.1226
| 1.24406
| 1.00839
| 2.9363
| 75.07
| -0.2343
| -0.0117
| 0.2227
| 1,190.5043
| 0.177029
| -349.051485
| -349.043106
| -349.042162
| -349.084649
| 31.305
|
CCC1CCC(=O)C1
|
CCC1CCC(=O)C1
| true
|
CCC1CCC(C)C1
|
O=C1CCCC1
| 112.172
| 32.639
| 1.7656
| 1
| 0
|
50,623
| 3.31258
| 1.24765
| 0.9369
| 2.8975
| 78.4
| -0.2271
| -0.0399
| 0.1871
| 1,206.9099
| 0.135573
| -421.829458
| -421.821416
| -421.820472
| -421.862689
| 29.931
|
O=CC1OCC=CC=C1
|
O=CC1C=CC=CCO1
| false
|
CCC1CCCCCC1
|
C1=CCOCC=C1
| 124.139
| 34.084
| 0.6965
| 2
| 0
|
123,524
| 4.15976
| 1.73089
| 1.22229
| 0.6623
| 78.31
| -0.2257
| -0.0485
| 0.1773
| 928.6459
| 0.106151
| -395.78545
| -395.779686
| -395.778742
| -395.815482
| 23.326
|
C1=NN2C=CN=CC2=C1
|
c1cn2nccc2cn1
| false
|
C1CCC2CCCC2C1
|
c1cn2nccc2cn1
| 119.127
| 32.987
| 0.7293
| 3
| 0
|
88,202
| 3.24931
| 1.17702
| 1.00133
| 1.6397
| 85.85
| -0.251
| 0.083
| 0.3339
| 1,300.4799
| 0.207076
| -388.308122
| -388.299292
| -388.298348
| -388.341281
| 34.841
|
CC1OC11CCCCC1
|
CC1OC12CCCCC2
| false
|
CC1CC12CCCCC2
|
C1CCC2(CC1)CO2
| 126.199
| 36.363
| 2.108
| 1
| 0
|
65,085
| 3.15181
| 1.33677
| 1.18873
| 2.1829
| 78.31
| -0.2283
| 0.0761
| 0.3043
| 1,121.4405
| 0.170904
| -403.047695
| -403.039469
| -403.038525
| -403.080885
| 31.89
|
CC1(CO1)C12CN(C1)C2
|
CC1(C23CN(C2)C3)CO1
| false
|
CC1(C23CC(C2)C3)CC1
|
C1OC1C12CN(C1)C2
| 125.171
| 33.23
| 0.0909
| 2
| 0
|
33,101
| 4.81095
| 0.78391
| 0.70599
| 4.4091
| 75.53
| -0.2348
| -0.0114
| 0.2233
| 1,586.8563
| 0.147606
| -439.117313
| -439.108502
| -439.107558
| -439.15159
| 31.867
|
C[NH2+]CC1=COC([O-])=C1
|
C[NH2+]Cc1coc([O-])c1
| false
|
CCCC1CCC(C)C1
|
c1ccoc1
| 127.143
| 29.7074
| -0.9536
| 2
| 1
|
51,449
| 3.05016
| 1.18546
| 0.97393
| 5.0456
| 68.64
| -0.2375
| -0.0337
| 0.2038
| 1,183.5488
| 0.112715
| -453.930203
| -453.922243
| -453.921299
| -453.963694
| 28.783
|
O=CNC1C2NC2C1=O
|
O=CNC1C(=O)C2NC12
| false
|
CCCC1C(C)C2CC12
|
O=C1CC2NC12
| 126.115
| 28.7064
| -1.9759
| 3
| 2
|
40,223
| 2.15172
| 1.99829
| 1.28762
| 1.1611
| 78.53
| -0.2245
| 0.0755
| 0.3
| 1,045.5107
| 0.171989
| -403.109079
| -403.101054
| -403.10011
| -403.141737
| 31.799
|
C1CC11OCCC11CN1
|
C1CC2(CN2)C2(CC2)O1
| false
|
C1CC2(CC2)C2(C1)CC2
|
C1CC2(CN2)C2(CC2)O1
| 125.171
| 33.2677
| 0.2813
| 2
| 1
|
34,833
| 3.53656
| 1.16879
| 0.97944
| 3.9252
| 80.77
| -0.271
| 0.0155
| 0.2865
| 1,182.3257
| 0.124624
| -363.540378
| -363.532725
| -363.53178
| -363.572553
| 29.663
|
C#CC1C2CC1C2C#N
|
C#CC1C2CC1C2C#N
| true
|
CCC1C2CC1C2CC
|
C1C2CC1C2
| 117.151
| 33.023
| 1.02528
| 1
| 0
|
67,251
| 3.04849
| 1.53317
| 1.28647
| 1.3053
| 79.66
| -0.2296
| 0.0747
| 0.3043
| 1,042.7358
| 0.159661
| -385.812245
| -385.804745
| -385.803801
| -385.843717
| 31.058
|
OC12C3CC1C1(CC1)C23
|
OC12C3CC1C1(CC1)C32
| false
|
CC12C3CC1C1(CC1)C32
|
C1C2C3C1C1(CC1)C23
| 122.167
| 31.7038
| 0.7772
| 1
| 1
|
99,489
| 2.49396
| 1.11746
| 0.80526
| 1.3118
| 74.4
| -0.2528
| 0.0135
| 0.2663
| 1,413.2142
| 0.147228
| -435.305611
| -435.295137
| -435.294193
| -435.342396
| 35.675
|
CNC(=O)C(CN)C#N
|
CNC(=O)C(C#N)CN
| false
|
CCC(C)C(CC)CC
| 127.147
| 32.2241
| -1.16912
| 3
| 2
|
|
79,782
| 3.01826
| 2.13202
| 1.86767
| 1.8508
| 64.9
| -0.2348
| 0.0213
| 0.2561
| 791.1727
| 0.127306
| -437.78449
| -437.778794
| -437.77785
| -437.814266
| 24.622
|
OC1C2C3OC4C1N2C34
|
OC1C2C3OC4C1N2C34
| true
|
CC1C2C3CC4C1C2C34
|
C1C2C3OC4C1N2C34
| 125.127
| 27.8708
| -1.4367
| 3
| 1
|
132,690
| 3.22409
| 1.3958
| 0.97409
| 1.4614
| 57.17
| -0.2511
| -0.0578
| 0.1933
| 1,035.9349
| 0.065593
| -537.990144
| -537.983541
| -537.982596
| -538.021404
| 24.951
|
OC1=NC(F)=CN=C1F
|
Oc1nc(F)cnc1F
| false
|
CC1CCC(C)C(C)C1
|
c1cnccn1
| 132.069
| 23.6128
| 0.4604
| 3
| 1
|
129,508
| 2.91715
| 1.65916
| 1.05775
| 3.3992
| 63.21
| -0.2354
| -0.0429
| 0.1926
| 1,025.1889
| 0.089605
| -482.243651
| -482.235373
| -482.234428
| -482.277325
| 29.197
|
NC(=O)N1N=NNC1=N
|
N=c1[nH]nnn1C(N)=O
| false
|
CC(C)C1CCCC1C
|
N=c1[nH]nn[nH]1
| 128.095
| 25.2088
| -1.98753
| 5
| 3
|
70,277
| 2.73741
| 1.41092
| 1.25801
| 2.9971
| 75.09
| -0.2338
| -0.0238
| 0.2101
| 1,090.5475
| 0.158169
| -423.02342
| -423.014942
| -423.013998
| -423.056724
| 32.025
|
CC12CC1OC(C2)C=O
|
CC12CC(C=O)OC1C2
| false
|
CCC1CC2CC2(C)C1
|
C1CC2CC2O1
| 126.155
| 32.066
| 0.7528
| 2
| 0
|
53,927
| 1.84954
| 1.61931
| 1.24716
| 2.9203
| 74.27
| -0.2362
| -0.0085
| 0.2277
| 1,087.1518
| 0.108872
| -416.725925
| -416.716128
| -416.715183
| -416.760288
| 36.519
|
NC(=N)C(O)(C#C)C#C
|
C#CC(O)(C#C)C(=N)N
| false
|
CCC(C)(CC)C(C)C
| 122.127
| 34.5299
| -1.08013
| 2
| 3
|
|
32,597
| 2.6405
| 1.22547
| 0.90322
| 2.0066
| 83.44
| -0.1766
| 0.0483
| 0.2249
| 1,332.696
| 0.170109
| -403.187829
| -403.178004
| -403.17706
| -403.222706
| 36.038
|
CCN1C=C(O)C=C1C
|
CCn1cc(O)cc1C
| false
|
CCC1CC(C)CC1C
|
c1cc[nH]c1
| 125.171
| 36.5078
| 1.52202
| 2
| 1
|
15,399
| 3.87282
| 1.09336
| 0.92282
| 1.0846
| 67.63
| -0.2614
| 0.0196
| 0.281
| 1,228.4553
| 0.127804
| -383.673545
| -383.664778
| -383.663833
| -383.707549
| 30.984
|
OCCC1OC1C#C
|
C#CC1OC1CCO
| false
|
CCCC1CC1CC
|
C1CO1
| 112.128
| 29.1968
| -0.2306
| 2
| 1
|
105,495
| 2.00829
| 1.64239
| 1.16973
| 4.6995
| 67.39
| -0.2549
| 0.0049
| 0.2598
| 1,109.8855
| 0.147551
| -476.219802
| -476.210857
| -476.209913
| -476.254076
| 32.266
|
C[NH2+]C1(COC1)C([O-])=O
|
C[NH2+]C1(C(=O)[O-])COC1
| false
|
CCC1(C(C)C)CCC1
|
C1COC1
| 131.131
| 26.4064
| -3.3015
| 3
| 1
|
45,868
| 1.97011
| 1.75193
| 1.33258
| 3.509
| 73.79
| -0.2611
| -0.0423
| 0.2188
| 1,027.9225
| 0.125133
| -400.793844
| -400.785894
| -400.78495
| -400.826755
| 29.393
|
O=C1CC=CCC1C#N
|
N#CC1CC=CCC1=O
| false
|
CCC1CCCCC1C
|
O=C1CC=CCC1
| 121.139
| 32.484
| 1.04528
| 2
| 0
|
133,373
| 3.17048
| 1.40226
| 0.97316
| 3.9995
| 65.52
| -0.2178
| -0.0559
| 0.1619
| 1,086.4354
| 0.090408
| -494.069176
| -494.061826
| -494.060882
| -494.100923
| 28.18
|
NC1=NNC(=O)C=C1F
|
Nc1n[nH]c(=O)cc1F
| false
|
CC1CCC(C)C(C)C1
|
O=c1cccn[nH]1
| 129.094
| 29.2281
| -0.5088
| 3
| 2
|
16,487
| 2.97866
| 2.57061
| 1.80902
| 2.169
| 63.13
| -0.2338
| 0.0756
| 0.3094
| 772.309
| 0.130517
| -383.675391
| -383.668619
| -383.667674
| -383.705947
| 26.831
|
CC12C3OC(C13)C2O
|
CC12C(O)C3OC1C32
| false
|
CC1C2CC3C2C13C
|
C1C2OC3C1C23
| 112.128
| 26.2648
| -0.2356
| 2
| 1
|
115,565
| 2.93763
| 1.04063
| 0.97217
| 1.8193
| 72.02
| -0.2538
| -0.0331
| 0.2206
| 1,288.0477
| 0.15705
| -460.14592
| -460.136303
| -460.135359
| -460.18092
| 34.387
|
CC1(COC1CO)C=O
|
CC1(C=O)COC1CO
| false
|
CCC1CCC1(C)CC
|
C1COC1
| 130.143
| 30.9968
| -0.4173
| 3
| 1
|
82,307
| 2.21848
| 1.71225
| 1.33574
| 1.0899
| 76.95
| -0.2561
| 0.0741
| 0.3302
| 1,068.3883
| 0.181751
| -424.226843
| -424.217991
| -424.217047
| -424.259513
| 35.305
|
CC1C2OC2CC1(C)O
|
CC1C2OC2CC1(C)O
| true
|
CC1C2CC2CC1(C)C
|
C1CC2OC2C1
| 128.171
| 33.0658
| 0.5446
| 2
| 1
|
108,074
| 2.66577
| 1.61495
| 1.25246
| 3.0824
| 74.75
| -0.2362
| 0.0643
| 0.3005
| 1,048.8362
| 0.159493
| -422.965909
| -422.957772
| -422.956828
| -422.998424
| 32.322
|
OCC12CC3CC1(O)C23
|
OCC12CC3CC1(O)C32
| false
|
CCC12CC3CC1(C)C32
|
C1C2CC3C1C23
| 126.155
| 30.6826
| -0.2504
| 2
| 2
|
36,105
| 3.77102
| 1.19537
| 1.06821
| 3.3332
| 69.58
| -0.2554
| 0.0296
| 0.285
| 1,120.1392
| 0.109426
| -420.487037
| -420.479257
| -420.478313
| -420.519811
| 29.713
|
C#CCC12OC1C1OC21
|
C#CCC12OC1C1OC12
| false
|
CCCC12CC1C1CC12
|
O1C2C1C1OC21
| 122.123
| 29.715
| -0.0717
| 2
| 0
|
123,395
| 7.96141
| 0.81404
| 0.74193
| 0.6027
| 66.39
| -0.2629
| -0.0321
| 0.2308
| 1,406.1816
| 0.089354
| -448.857608
| -448.849787
| -448.848842
| -448.891083
| 27.389
|
C#CCOC1=NNN=N1
|
C#CCOc1nn[nH]n1
| false
|
CCCCC1CCCC1
|
c1nn[nH]n1
| 124.103
| 28.5057
| -0.7883
| 4
| 1
|
54,741
| 2.79563
| 1.2876
| 1.23659
| 3.2248
| 70.09
| -0.2516
| -0.0408
| 0.2108
| 1,090.3685
| 0.12214
| -437.866166
| -437.857743
| -437.856798
| -437.900619
| 30.383
|
CC(=O)C1C2N1CC2=O
|
CC(=O)C1C2C(=O)CN12
| false
|
CC(C)C1C2CC(C)C21
|
O=C1CN2CC12
| 125.127
| 29.97
| -0.7891
| 3
| 0
|
61,648
| 3.77341
| 0.84853
| 0.74596
| 3.8498
| 81.88
| -0.2364
| 0.0293
| 0.2657
| 1,544.1685
| 0.181494
| -420.392836
| -420.38283
| -420.381886
| -420.428435
| 35.832
|
CN(CC1CN1C)C=O
|
CN(C=O)CC1CN1C
| false
|
CCC(C)CC1CC1C
|
C1CN1
| 128.175
| 35.112
| -0.6114
| 2
| 0
|
129,377
| 3.94551
| 1.327
| 0.99366
| 2.2097
| 72.83
| -0.2449
| -0.0775
| 0.1675
| 1,103.0729
| 0.103369
| -429.066391
| -429.058952
| -429.058007
| -429.098543
| 27.72
|
NC(=N)C1=CN=CN=N1
|
N=C(N)c1cncnn1
| false
|
CC(C)C1CCCCC1
|
c1cnncn1
| 123.119
| 30.8431
| -0.84433
| 4
| 2
|
73,909
| 2.30111
| 1.46232
| 0.89957
| 6.0342
| 75.03
| -0.2031
| -0.0543
| 0.1488
| 1,202.5679
| 0.112609
| -454.007803
| -453.999406
| -453.998462
| -454.040831
| 31.191
|
NC1=C(NC(=O)C1)C=O
|
NC1=C(C=O)NC(=O)C1
| false
|
CCC1CC(C)CC1C
|
O=C1CC=CN1
| 126.115
| 30.0371
| -1.1245
| 3
| 2
|
122,444
| 3.41363
| 0.72695
| 0.69537
| 0.7839
| 83.69
| -0.2336
| 0.0798
| 0.3134
| 1,774.9645
| 0.202318
| -425.407798
| -425.396856
| -425.395911
| -425.444379
| 39.83
|
CCCOC1CC1(C)O
|
CCCOC1CC1(C)O
| true
|
CCCCC1CC1(C)C
|
C1CC1
| 130.187
| 35.2718
| 0.9363
| 2
| 1
|
9,342
| 7.49614
| 0.70371
| 0.65627
| 3.0251
| 72.48
| -0.266
| -0.0231
| 0.2429
| 1,717.496
| 0.174361
| -386.167046
| -386.157054
| -386.15611
| -386.203497
| 34.39
|
CCCCC(=O)CO
|
CCCCC(=O)CO
| true
|
CCCCC(C)CC
| 116.16
| 31.6178
| 0.738
| 2
| 1
|
|
90,725
| 4.4415
| 1.16603
| 1.07275
| 1.0369
| 76.17
| -0.2318
| 0.0638
| 0.2955
| 1,187.8417
| 0.158246
| -422.970228
| -422.962143
| -422.961199
| -423.002859
| 31.408
|
CC1OC2C1OC21CC1
|
CC1OC2C1OC21CC1
| true
|
CC1CC2C1CC21CC1
|
C1OC2C1OC21CC1
| 126.155
| 31.173
| 0.7051
| 2
| 0
|
104,714
| 2.2901
| 1.08939
| 0.88305
| 0.09
| 95.96
| -0.2716
| 0.0775
| 0.3492
| 1,526.2805
| 0.250842
| -353.564485
| -353.553541
| -353.552597
| -353.600169
| 41.636
|
CCC1(CC)CC(C)C1
|
CCC1(CC)CC(C)C1
| true
|
CCC1(CC)CC(C)C1
|
C1CCC1
| 126.243
| 41.413
| 3.2227
| 0
| 0
|
61,719
| 3.91278
| 0.88384
| 0.77333
| 0.6802
| 76.06
| -0.2349
| -0.0139
| 0.221
| 1,430.2144
| 0.123581
| -434.068302
| -434.059049
| -434.058105
| -434.102748
| 33.565
|
NC(NC=O)=NCC#C
|
C#CCN=C(N)NC=O
| false
|
CCCCC(C)CCC
| 125.131
| 34.5221
| -1.3197
| 2
| 2
|
|
16,078
| 3.13215
| 1.67846
| 1.41641
| 2.5876
| 67.77
| -0.2453
| 0.0707
| 0.316
| 949.586
| 0.153639
| -384.899029
| -384.890899
| -384.889955
| -384.931432
| 30.621
|
OCC12CCC1C2O
|
OCC12CCC1C2O
| true
|
CCC12CCC1C2C
|
C1CC2CC12
| 114.144
| 28.2496
| -0.2504
| 2
| 2
|
2,932
| 5.2976
| 1.93146
| 1.62279
| 1.2533
| 64.79
| -0.2329
| 0.0324
| 0.2653
| 795.372
| 0.14948
| -309.725707
| -309.718654
| -309.71771
| -309.756886
| 26.175
|
OCC1CC=CC1
|
OCC1CC=CC1
| true
|
CCC1CCCC1
|
C1=CCCC1
| 98.145
| 28.9498
| 0.9449
| 1
| 1
|
109,033
| 2.90629
| 1.36928
| 0.99781
| 2.6051
| 67.29
| -0.2457
| -0.0684
| 0.1773
| 1,134.5901
| 0.111765
| -457.751875
| -457.743861
| -457.742917
| -457.784885
| 29.194
|
OCC1=CC2OC2C1=O
|
O=C1C(CO)=CC2OC12
| false
|
CCC1CC2CC2C1C
|
O=C1C=CC2OC12
| 126.111
| 28.8368
| -0.7448
| 3
| 1
|
54,519
| 3.09702
| 1.33567
| 1.09159
| 3.0041
| 75.95
| -0.2379
| -0.0109
| 0.227
| 1,147.7247
| 0.159161
| -423.039399
| -423.031004
| -423.030059
| -423.072636
| 31.958
|
CC(=O)C12CC1OCC2
|
CC(=O)C12CCOC1C2
| false
|
CC(C)C12CCCC1C2
|
C1CC2CC2O1
| 126.155
| 32.088
| 0.7544
| 2
| 0
|
1,650
| 5.18576
| 1.97257
| 1.44201
| 0.2161
| 52.22
| -0.2405
| -0.0288
| 0.2117
| 800.6407
| 0.102097
| -377.845502
| -377.837829
| -377.836885
| -377.877565
| 26.323
|
CNC(=O)C(N)=O
|
CNC(=O)C(N)=O
| true
|
CCC(C)C(C)C
| 102.093
| 23.2611
| -1.7823
| 2
| 2
|
|
115,079
| 2.32293
| 1.50567
| 1.13392
| 2.9132
| 80.92
| -0.2162
| -0.0033
| 0.2129
| 1,163.584
| 0.172536
| -403.207109
| -403.198321
| -403.197376
| -403.240689
| 33.311
|
CCC1CC=CNC1=O
|
CCC1CC=CNC1=O
| true
|
CCC1CCCCC1C
|
O=C1CCC=CN1
| 125.171
| 35.6807
| 1.0462
| 1
| 1
|
30,441
| 3.51892
| 1.21371
| 0.91272
| 1.3997
| 85.03
| -0.2173
| -0.0662
| 0.1511
| 1,272.2895
| 0.135243
| -418.028251
| -418.019442
| -418.018498
| -418.062466
| 31.389
|
CN=C1OC(C)=CN=C1
|
CN=c1cncc(C)o1
| false
|
CCC1CCCC(C)C1
|
N=c1cncco1
| 124.143
| 32.727
| 0.51352
| 3
| 0
|
1,600
| 4.1432
| 2.24218
| 1.53787
| 4.9929
| 52.08
| -0.2585
| 0.0077
| 0.2663
| 747.7608
| 0.089346
| -360.503506
| -360.496335
| -360.495391
| -360.534917
| 25.588
|
[NH3+]C(C#C)C([O-])=O
|
C#CC([NH3+])C(=O)[O-]
| false
|
CCC(C)C(C)C
| 99.089
| 20.5161
| -3.02
| 2
| 1
|
|
73,499
| 2.83639
| 1.76799
| 1.44023
| 1.3876
| 80.77
| -0.2257
| 0.0837
| 0.3094
| 1,005.1902
| 0.185259
| -387.101912
| -387.094439
| -387.093495
| -387.133363
| 30.786
|
CC12OCC3CCC1C23
|
CC12OCC3CCC1C32
| false
|
CC12CCC3CCC1C32
|
C1CC2C3OCC1C23
| 124.183
| 34.061
| 1.4313
| 1
| 0
|
9,097
| 6.22831
| 0.82946
| 0.75394
| 0.9872
| 62.68
| -0.2615
| -0.0405
| 0.2209
| 1,415.3502
| 0.125324
| -420.878689
| -420.869206
| -420.868262
| -420.914554
| 31.014
|
CC(OCC=O)C=O
|
CC(C=O)OCC=O
| false
|
CCCCC(C)CC
| 116.116
| 27.542
| -0.2107
| 3
| 0
|
|
86,556
| 4.97388
| 0.84477
| 0.77534
| 2.6483
| 78.85
| -0.2414
| 0.0808
| 0.3222
| 1,517.3552
| 0.182345
| -424.189348
| -424.180276
| -424.179332
| -424.224578
| 32.797
|
CC1CC(O1)C1COC1
|
CC1CC(C2COC2)O1
| false
|
CC1CC(C2CCC2)C1
|
C1CC(C2COC2)O1
| 128.171
| 33.261
| 0.8102
| 2
| 0
|
19,423
| 4.25016
| 2.03282
| 1.64086
| 1.4103
| 66.58
| -0.2429
| -0.0044
| 0.2385
| 788.9177
| 0.12028
| -362.614242
| -362.608084
| -362.607139
| -362.644302
| 24.704
|
C1OC11C=CC2NC12
|
C1=CC2(CO2)C2NC12
| false
|
C1CC2(CC2)C2CC12
|
C1=CC2(CO2)C2NC12
| 109.128
| 28.5347
| -0.3344
| 2
| 1
|
104,225
| 2.6031
| 1.29149
| 1.18188
| 2.2254
| 78.75
| -0.2449
| 0.0617
| 0.3066
| 1,175.5021
| 0.181502
| -424.197177
| -424.187908
| -424.186964
| -424.230781
| 36.051
|
OCC1(O)CCC11CC1
|
OCC1(O)CCC12CC2
| false
|
CCC1(C)CCC12CC2
|
C1CC2(C1)CC2
| 128.171
| 32.9366
| 0.2838
| 2
| 2
|
123,139
| 5.28518
| 0.42261
| 0.40435
| 0.0587
| 101.46
| -0.2929
| 0.0861
| 0.379
| 2,876.1336
| 0.273257
| -354.78315
| -354.770708
| -354.769764
| -354.822104
| 44.618
|
CCCCCCC(C)C
|
CCCCCCC(C)C
| true
|
CCCCCCC(C)C
| 128.259
| 43.597
| 3.6128
| 0
| 0
|
|
101,922
| 1.86579
| 1.47819
| 1.05954
| 3.01
| 79.72
| -0.2191
| 0.0232
| 0.2424
| 1,261.2761
| 0.181322
| -420.410451
| -420.400062
| -420.399118
| -420.446466
| 37.235
|
CCC(N1CC1)C(N)=O
|
CCC(C(N)=O)N1CC1
| false
|
CCC(C(C)C)C1CC1
|
C1CN1
| 128.175
| 34.8464
| -0.4341
| 2
| 1
|
23,916
| 3.25067
| 1.64547
| 1.44423
| 2.209
| 54
| -0.2964
| 0.0779
| 0.3743
| 894.1451
| 0.114996
| -494.168657
| -494.16088
| -494.159936
| -494.201229
| 28.436
|
CC1CC1C(F)(F)F
|
CC1CC1C(F)(F)F
| true
|
CC1CC1C(C)(C)C
|
C1CC1
| 124.105
| 23.326
| 2.2047
| 0
| 0
|
10,902
| 3.33475
| 2.02085
| 1.44563
| 2.5216
| 58.27
| -0.2381
| -0.0346
| 0.2035
| 852.0818
| 0.104301
| -419.643987
| -419.636053
| -419.635109
| -419.676334
| 28.06
|
CC12OC1C(O)C2=O
|
CC12OC1C(O)C2=O
| true
|
CC1C(C)C2(C)CC12
|
O=C1CC2OC12
| 114.1
| 24.2918
| -0.9125
| 3
| 1
|
59,917
| 3.66503
| 0.74708
| 0.67476
| 5.0064
| 73.59
| -0.2418
| -0.0282
| 0.2136
| 1,672.8088
| 0.154767
| -460.189074
| -460.178469
| -460.177525
| -460.226532
| 36.559
|
CC(O)CC(=O)CC=O
|
CC(O)CC(=O)CC=O
| true
|
CCCC(C)CC(C)C
| 130.143
| 31.9858
| -0.0846
| 3
| 1
|
|
410
| 6.6913
| 3.03598
| 2.50133
| 2.375
| 48.35
| -0.2519
| -0.0315
| 0.2204
| 528.8623
| 0.094927
| -306.364186
| -306.358187
| -306.357242
| -306.393465
| 21.796
|
OC1(CC1)C=O
|
O=CC1(O)CC1
| false
|
CCC1(C)CC1
|
C1CC1
| 86.09
| 20.2478
| -0.2898
| 2
| 1
|
39,545
| 3.27727
| 2.03302
| 1.61913
| 1.5248
| 78.38
| -0.231
| 0.0174
| 0.2484
| 865.8516
| 0.151537
| -364.759603
| -364.753597
| -364.752653
| -364.78959
| 26.031
|
C1C=CC2C3C4C2C1N34
|
C1=CC2C3C(C1)N1C2C31
| false
|
C1CC2C3C(C1)C1C2C31
|
C1=CC2C3C(C1)N1C2C31
| 119.167
| 33.94
| 0.6273
| 1
| 0
|
33,584
| 3.8379
| 1.50463
| 1.3623
| 0.9834
| 83.31
| -0.2268
| 0.0391
| 0.2659
| 974.6167
| 0.136705
| -347.44915
| -347.442448
| -347.441504
| -347.479944
| 28.244
|
C#CC12C3C1C1C3CC21
|
C#CC12C3CC4C3C1C42
| false
|
CCC12C3CC4C3C1C42
|
C1C2C3C1C1C2C31
| 116.163
| 33.333
| 1.1315
| 0
| 0
|
8,315
| 6.23711
| 0.93558
| 0.90513
| 1.4643
| 77.43
| -0.2068
| 0.0888
| 0.2956
| 1,386.6187
| 0.187175
| -366.22888
| -366.219637
| -366.218693
| -366.263249
| 33.048
|
CCOC1CN(C)C1
|
CCOC1CN(C)C1
| true
|
CCCC1CC(C)C1
|
C1CNC1
| 115.176
| 32.911
| 0.3369
| 2
| 0
|
70,915
| 2.75647
| 1.7187
| 1.30778
| 1.3599
| 66.82
| -0.2268
| 0.0664
| 0.2932
| 974.7714
| 0.135617
| -458.919665
| -458.912096
| -458.911152
| -458.951075
| 30.727
|
OC12CC3(O)COC1C23
|
OC12COC3C1C3(O)C2
| false
|
CC12CCC3C1C3(C)C2
|
C1OC2C3CC1C32
| 128.127
| 27.7466
| -1.1191
| 3
| 2
|
111,969
| 3.20106
| 1.15599
| 0.90829
| 1.8911
| 69.85
| -0.2525
| -0.0313
| 0.2212
| 1,249.2691
| 0.134703
| -458.974876
| -458.965967
| -458.965023
| -459.008994
| 32.432
|
OCC1C=CC(O)C1=O
|
O=C1C(O)C=CC1CO
| false
|
CCC1CCC(C)C1C
|
O=C1CC=CC1
| 128.127
| 30.7296
| -0.9053
| 3
| 2
|
68,434
| 2.70485
| 1.63982
| 1.27559
| 1.3942
| 73.74
| -0.2496
| 0.0255
| 0.2752
| 1,010.8677
| 0.13506
| -421.761095
| -421.753198
| -421.752254
| -421.793153
| 31.414
|
OC12CC(C1)OC2C#C
|
C#CC1OC2CC1(O)C2
| false
|
CCC1CC2CC1(C)C2
|
C1OC2CC1C2
| 124.139
| 31.6778
| -0.0881
| 2
| 1
|
77,469
| 1.8972
| 1.50643
| 1.41371
| 1.9119
| 79.43
| -0.221
| 0.074
| 0.295
| 1,147.1104
| 0.179578
| -424.193851
| -424.183874
| -424.18293
| -424.227755
| 37.638
|
CC1C2(C)OC(C)C12O
|
CC1OC2(C)C(C)C12O
| false
|
CC1CC2(C)C(C)C12C
|
C1OC2CC12
| 128.171
| 33.0658
| 0.5446
| 2
| 1
|
52,634
| 2.09707
| 1.07606
| 0.98626
| 3.9852
| 72.28
| -0.2484
| -0.0493
| 0.1991
| 1,322.7456
| 0.106327
| -457.738271
| -457.727541
| -457.726596
| -457.776287
| 34.959
|
CC#CC(O)(C=O)C=O
|
CC#CC(O)(C=O)C=O
| true
|
CCCC(C)(CC)CC
| 126.111
| 30.5278
| -0.8614
| 3
| 1
|
|
67,811
| 2.42674
| 1.99327
| 1.6047
| 1.925
| 64.99
| -0.2222
| -0.0054
| 0.2168
| 876.6389
| 0.111236
| -457.695821
| -457.688319
| -457.687375
| -457.727264
| 29.714
|
OC12C=CC3OC1C23O
|
OC12C=CC3OC1C32O
| false
|
CC12CCC3CC1C32C
|
C1=CC2C3OC1C23
| 126.111
| 27.7006
| -1.2006
| 3
| 2
|
2,562
| 3.79096
| 2.61463
| 1.73874
| 4.2269
| 52.95
| -0.3062
| -0.0372
| 0.269
| 674.7042
| 0.067274
| -318.339586
| -318.333317
| -318.332373
| -318.369804
| 21.809
|
N#CC1(CN1)C#N
|
N#CC1(C#N)CN1
| false
|
CCC1(CC)CC1
|
C1CN1
| 93.089
| 21.9597
| -0.62444
| 3
| 1
|
33,781
| 3.43328
| 1.39939
| 1.19835
| 1.7957
| 81.4
| -0.2394
| 0.0428
| 0.2822
| 1,081.6171
| 0.160235
| -385.841633
| -385.833947
| -385.833003
| -385.873355
| 31.415
|
C#CC12CC(C1)CCO2
|
C#CC12CC(CCO1)C2
| false
|
CCC12CCCC(C1)C2
|
C1CC2CC(C2)O1
| 122.167
| 34.857
| 1.1887
| 1
| 0
|
27,048
| 2.54128
| 1.49445
| 0.94105
| 5.5587
| 58.26
| -0.2552
| -0.0627
| 0.1925
| 1,101.9048
| 0.064399
| -529.691225
| -529.683758
| -529.682814
| -529.72362
| 26.373
|
OC1=C(OC(=O)O1)C=O
|
O=Cc1oc(=O)oc1O
| false
|
CCC1CC(C)CC1C
|
O=c1occo1
| 130.055
| 24.2963
| -0.2491
| 5
| 1
|
52,819
| 3.32248
| 0.90763
| 0.88093
| 0.2093
| 92.69
| -0.2382
| 0.0277
| 0.2658
| 1,475.5532
| 0.181486
| -349.950721
| -349.940918
| -349.939974
| -349.986528
| 35.979
|
CC#CC1(C)CC=CC1
|
CC#CC1(C)CC=CC1
| true
|
CCCC1(C)CCCC1
|
C1=CCCC1
| 120.195
| 39.931
| 2.366
| 0
| 0
|
51,850
| 3.08595
| 1.21746
| 0.90999
| 1.5757
| 65.71
| -0.2629
| -0.0049
| 0.2581
| 1,212.4074
| 0.125555
| -475.093421
| -475.085339
| -475.084395
| -475.126923
| 29.048
|
O=CNC1CCOC1=O
|
O=CNC1CCOC1=O
| true
|
CCCC1CCCC1C
|
O=C1CCCO1
| 129.115
| 28.5637
| -0.9521
| 3
| 1
|
70,496
| 2.70638
| 1.5242
| 1.11147
| 1.7757
| 86.99
| -0.2235
| -0.0196
| 0.2038
| 1,119.3417
| 0.147152
| -364.773534
| -364.765182
| -364.764238
| -364.806025
| 32.754
|
CC12NC1CC=C2C#C
|
C#CC1=CCC2NC12C
| false
|
CCC1CCC2CC12C
|
C1=CC2NC2C1
| 119.167
| 36.8617
| 0.6802
| 1
| 1
|
116,116
| 2.57471
| 1.31156
| 0.91009
| 5.0694
| 68.92
| -0.2571
| 0.0506
| 0.3077
| 1,249.1254
| 0.149364
| -476.271291
| -476.262722
| -476.261777
| -476.305056
| 31.598
|
OCC1CCNC(=O)O1
|
O=C1NCCC(CO)O1
| false
|
CCC1CCCC(C)C1
|
O=C1NCCCO1
| 131.131
| 29.9745
| -0.5228
| 3
| 2
|
97,540
| 2.57123
| 0.82805
| 0.72974
| 3.0319
| 85.85
| -0.2658
| 0.0126
| 0.2784
| 1,664.3587
| 0.157153
| -382.054844
| -382.044013
| -382.043069
| -382.092032
| 38.064
|
CCC#CC(C)(N)C#N
|
CCC#CC(C)(N)C#N
| true
|
CCCCC(C)(C)CC
| 122.171
| 36.2724
| 0.64078
| 2
| 1
|
|
116,534
| 3.80397
| 0.83187
| 0.70048
| 3.8716
| 82.77
| -0.2351
| -0.0049
| 0.2302
| 1,619.3813
| 0.169746
| -436.501501
| -436.490943
| -436.489999
| -436.537712
| 37.306
|
CCN=C(N)N(C)C=O
|
CCN=C(N)N(C)C=O
| true
|
CCCC(C)C(C)CC
| 129.163
| 35.9904
| -0.5908
| 2
| 1
|
|
128,288
| 3.548
| 1.09247
| 0.85306
| 2.7786
| 81.7
| -0.1773
| 0.0474
| 0.2248
| 1,370.7568
| 0.160473
| -415.400472
| -415.390726
| -415.389781
| -415.435201
| 35.012
|
CNC1=NN(C)C(N)=C1
|
CNc1cc(N)n(C)n1
| false
|
CCC1CC(C)C(C)C1
|
c1cn[nH]c1
| 126.163
| 37.1671
| 0.044
| 4
| 2
|
55,495
| 5.43521
| 0.55654
| 0.5283
| 3.3288
| 79.61
| -0.2448
| 0.0256
| 0.2704
| 2,017.5911
| 0.120815
| -400.715678
| -400.705162
| -400.704218
| -400.754812
| 35.744
|
NC(=O)CC#CCC#C
|
C#CCC#CCC(N)=O
| false
|
CCCCCCC(C)C
| 121.139
| 35.0374
| -0.1115
| 1
| 1
|
|
6,831
| 3.38104
| 1.55369
| 1.37821
| 0.9988
| 67.36
| -0.2524
| 0.023
| 0.2754
| 987.0951
| 0.13995
| -400.992923
| -400.983894
| -400.98295
| -401.026697
| 31.565
|
CN=C1OCC1(C)O
|
CN=C1OCC1(C)O
| true
|
CCC1CCC1(C)C
|
N=C1CCO1
| 115.132
| 29.9348
| -0.2041
| 3
| 1
|
85,747
| 3.2498
| 1.2668
| 1.07325
| 5.6319
| 72.61
| -0.2482
| 0.0242
| 0.2724
| 1,141.8676
| 0.136584
| -417.996827
| -417.988761
| -417.987816
| -418.029583
| 30.395
|
CC1NC(C#N)C2OC12
|
CC1NC(C#N)C2OC12
| true
|
CCC1CC(C)C2CC12
|
C1NCC2OC12
| 124.143
| 30.6597
| -0.36232
| 3
| 1
|
111,504
| 1.96263
| 1.82734
| 1.10583
| 1.0825
| 85.02
| -0.248
| 0.076
| 0.324
| 1,199.604
| 0.206556
| -388.283978
| -388.274892
| -388.273948
| -388.31754
| 35.223
|
COC1C2CC2CC1C
|
COC1C(C)CC2CC21
| false
|
CCC1C(C)CC2CC21
|
C1CC2CC2C1
| 126.199
| 36.175
| 1.6773
| 1
| 0
|
14,913
| 4.58821
| 1.38738
| 1.13635
| 0.8133
| 73.77
| -0.2508
| 0.0553
| 0.3061
| 1,045.3603
| 0.15487
| -347.781546
| -347.773997
| -347.773053
| -347.813169
| 29.327
|
C#CC1CCOCC1
|
C#CC1CCOCC1
| true
|
CCC1CCCCC1
|
C1CCOCC1
| 110.156
| 32.376
| 1.0462
| 1
| 0
|
8,947
| 3.65085
| 1.04591
| 0.86664
| 1.3036
| 81.8
| -0.2617
| 0.0793
| 0.341
| 1,410.9719
| 0.221258
| -351.410262
| -351.39935
| -351.398406
| -351.446793
| 39.176
|
CCC(C)C(C)CO
|
CCC(C)C(C)CO
| true
|
CCC(C)C(C)CC
| 116.204
| 35.7048
| 1.6609
| 1
| 1
|
|
71,500
| 2.91649
| 1.60657
| 1.41476
| 3.7953
| 75.95
| -0.2356
| 0.0157
| 0.2513
| 986.0933
| 0.149256
| -401.945623
| -401.938325
| -401.93738
| -401.97699
| 29.568
|
CC12CC3C1NC(=O)C23
|
CC12CC3C1NC(=O)C32
| false
|
CC1CC2C3CC2(C)C13
|
O=C1NC2C3CC2C13
| 123.155
| 31.6347
| 0.1408
| 1
| 1
|
74,707
| 3.12289
| 1.52173
| 1.21122
| 1.6626
| 82.83
| -0.2168
| -0.0415
| 0.1753
| 1,080.4738
| 0.161135
| -385.881724
| -385.874206
| -385.873261
| -385.913338
| 30.345
|
CC1=CC2CC(O2)C=C1
|
CC1=CC2CC(C=C1)O2
| false
|
CC1CCC2CC(C1)C2
|
C1=CC2CC(C=C1)O2
| 122.167
| 36.175
| 1.66
| 1
| 0
|
125,509
| 3.99035
| 0.99281
| 0.90753
| 0.4057
| 77.47
| -0.2518
| -0.0031
| 0.2488
| 1,316.9321
| 0.124091
| -396.902235
| -396.893489
| -396.892545
| -396.937222
| 30.739
|
CC1=NN(CC#C)N=C1
|
C#CCn1ncc(C)n1
| false
|
CCCC1CCC(C)C1
|
c1cn[nH]n1
| 121.143
| 33.592
| 0.21972
| 3
| 0
|
63,982
| 2.96
| 1.44245
| 1.25966
| 1.3367
| 77.09
| -0.2485
| 0.0754
| 0.3238
| 1,098.0972
| 0.182743
| -424.223589
| -424.215071
| -424.214127
| -424.256396
| 33.215
|
CC1(C)CC2OCOC12
|
CC1(C)CC2OCOC21
| false
|
CC1(C)CC2CCCC21
|
C1OC2CCC2O1
| 128.171
| 33.011
| 1.1578
| 2
| 0
|
27,017
| 2.90954
| 1.37909
| 0.9411
| 2.2705
| 70.62
| -0.2447
| -0.0533
| 0.1914
| 1,149.3237
| 0.088872
| -452.782721
| -452.774867
| -452.773923
| -452.815393
| 28.228
|
CC1=C(OC(=N)O1)C#N
|
Cc1oc(=N)oc1C#N
| false
|
CCC1CC(C)CC1C
|
N=c1occo1
| 124.099
| 26.2807
| 0.53217
| 4
| 1
|
42,352
| 7.77805
| 0.59363
| 0.5534
| 6.5845
| 85.87
| -0.284
| -0.1005
| 0.1835
| 1,817.9565
| 0.074261
| -398.314558
| -398.305448
| -398.304504
| -398.349805
| 30.885
|
O=C(CC#N)C#CC#C
|
C#CC#CC(=O)CC#N
| false
|
CCCCC(C)CCC
| 117.107
| 31.846
| 0.10578
| 2
| 0
|
|
58,910
| 3.1532
| 1.34091
| 1.21001
| 1.1768
| 81.16
| -0.2465
| 0.0694
| 0.316
| 1,126.684
| 0.182513
| -387.040436
| -387.031989
| -387.031045
| -387.073237
| 33.642
|
CC(O)C12CC3C(C1)C23
|
CC(O)C12CC3C(C1)C32
| false
|
CC(C)C12CC3C(C1)C32
|
C1C2CC3C1C23
| 124.183
| 33.8178
| 1.0232
| 1
| 1
|
131,601
| 4.56326
| 1.10416
| 0.89396
| 4.3762
| 66.51
| -0.2826
| -0.061
| 0.2216
| 1,207.9326
| 0.101206
| -470.011291
| -470.003311
| -470.002367
| -470.044606
| 27.842
|
OCC(=O)N1N=CC=N1
|
O=C(CO)n1nccn1
| false
|
CCC(C)C1CCCC1
|
c1cn[nH]n1
| 127.103
| 27.7343
| -1.0894
| 5
| 1
|
63,811
| 3.2494
| 1.42114
| 1.39624
| 1.3533
| 81.96
| -0.2564
| 0.0764
| 0.3328
| 1,053.5978
| 0.18361
| -387.059384
| -387.051612
| -387.050667
| -387.09105
| 32.282
|
CC1(O)CC2C3CC2C13
|
CC1(O)CC2C3CC2C31
| false
|
CC1(C)CC2C3CC2C31
|
C1CC2C3CC2C13
| 124.183
| 33.8178
| 1.0232
| 1
| 1
|
109,378
| 2.39507
| 1.28389
| 0.95165
| 1.3438
| 88.26
| -0.2315
| 0.0272
| 0.2587
| 1,344.2816
| 0.20666
| -388.314929
| -388.305394
| -388.30445
| -388.349159
| 36.571
|
CCC1=CCCCC1O
|
CCC1=CCCCC1O
| true
|
CCC1CCCCC1C
|
C1=CCCCC1
| 126.199
| 38.2318
| 1.8676
| 1
| 1
|
121,536
| 6.85215
| 0.43973
| 0.42916
| 0.1001
| 98.76
| -0.2249
| 0.0558
| 0.2807
| 2,644.3181
| 0.204611
| -351.127782
| -351.117028
| -351.116084
| -351.165526
| 38.178
|
CCCCC#CC1CC1
|
CCCCC#CC1CC1
| true
|
CCCCCCC1CC1
|
C1CC1
| 122.211
| 40.025
| 2.59
| 0
| 0
|
95,804
| 2.25085
| 1.49706
| 1.06226
| 2.071
| 81.37
| -0.2361
| 0.0599
| 0.296
| 1,237.5321
| 0.206102
| -425.441691
| -425.432108
| -425.431164
| -425.475281
| 37.079
|
CC1COCC(C)C1O
|
CC1COCC(C)C1O
| true
|
CC1CCCC(C)C1C
|
C1CCOCC1
| 130.187
| 35.1538
| 0.6497
| 2
| 1
|
64,231
| 3.13925
| 0.98282
| 0.90809
| 5.0885
| 76.39
| -0.2426
| 0.0367
| 0.2794
| 1,341.3943
| 0.158484
| -419.201743
| -419.192321
| -419.191377
| -419.236103
| 34.904
|
CC1(O)CNC1CC#N
|
CC1(O)CNC1CC#N
| true
|
CCCC1CCC1(C)C
|
C1CNC1
| 126.159
| 32.6445
| -0.37712
| 3
| 2
|
1,767
| 4.86096
| 1.91812
| 1.67381
| 1.8302
| 63.98
| -0.258
| 0.0289
| 0.2868
| 795.1727
| 0.121711
| -308.471397
| -308.463453
| -308.462508
| -308.503
| 28.791
|
CC1OC1(C)C#C
|
C#CC1(C)OC1C
| false
|
CCC1(C)CC1C
|
C1CO1
| 96.129
| 27.785
| 0.797
| 1
| 0
|
63,399
| 3.41648
| 1.08755
| 1.01782
| 2.2107
| 82.04
| -0.2384
| 0.0706
| 0.309
| 1,300.7834
| 0.193514
| -404.318317
| -404.308924
| -404.30798
| -404.352577
| 35.71
|
CC1(C)CC(O1)C1CN1
|
CC1(C)CC(C2CN2)O1
| false
|
CC1(C)CC(C2CC2)C1
|
C1CC(C2CN2)O1
| 127.187
| 35.3597
| 0.5257
| 2
| 1
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.