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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
69,697
| 4.73424
| 1.04715
| 0.98924
| 3.4405
| 71.43
| -0.233
| 0.0021
| 0.2351
| 1,185.6645
| 0.122546
| -437.805761
| -437.797921
| -437.796977
| -437.838103
| 30.153
|
OC12CC1C1C2N1C=O
|
O=CN1C2C3CC3(O)C21
| false
|
CCC1C2C3CC3(C)C12
|
C1C2C1C1NC21
| 125.127
| 28.5358
| -1.0398
| 2
| 1
|
78,112
| 2.49694
| 1.28948
| 1.04765
| 0.233
| 93.71
| -0.2379
| 0.0897
| 0.3276
| 1,327.0732
| 0.226986
| -352.347718
| -352.33742
| -352.336476
| -352.381766
| 40.201
|
CC1C2C1(C)CC2(C)C
|
CC1C2C(C)(C)CC12C
| false
|
CC1C2C(C)(C)CC12C
|
C1CC2CC12
| 124.227
| 39.159
| 2.6885
| 0
| 0
|
13,966
| 4.93001
| 1.40432
| 1.31244
| 3.6092
| 69.96
| -0.2395
| 0.0278
| 0.2672
| 972.8277
| 0.142994
| -363.857547
| -363.850082
| -363.849138
| -363.889753
| 27.977
|
O=CNC12CC1CC2
|
O=CNC12CCC1C2
| false
|
CCCC12CCC1C2
|
C1CC2CC12
| 111.144
| 29.2717
| 0.2849
| 1
| 1
|
132,366
| 1.97233
| 1.80148
| 0.94702
| 3.5068
| 62.74
| -0.2817
| -0.0464
| 0.2353
| 1,113.8661
| 0.088562
| -502.073373
| -502.066044
| -502.0651
| -502.105843
| 26.588
|
CC1=CC(F)=NC(F)=N1
|
Cc1cc(F)nc(F)n1
| false
|
CC1CC(C)CC(C)C1
|
c1cncnc1
| 130.097
| 26.685
| 1.06322
| 2
| 0
|
117,639
| 2.63493
| 0.94371
| 0.87414
| 2.5691
| 78.71
| -0.2326
| 0.0334
| 0.266
| 1,484.8204
| 0.19171
| -441.533304
| -441.522246
| -441.521301
| -441.569442
| 40.684
|
CCCC(C)(O)C(N)=O
|
CCCC(C)(O)C(N)=O
| true
|
CCCC(C)(C)C(C)C
| 131.175
| 34.7262
| 0.0228
| 2
| 2
|
|
123,617
| 4.12817
| 1.54579
| 1.22665
| 1.7805
| 74.09
| -0.2176
| 0.0172
| 0.2348
| 976.6393
| 0.129173
| -396.913763
| -396.907452
| -396.906508
| -396.944307
| 25.655
|
C1C2N1CC1=C2NN=C1
|
c1n[nH]c2c1CN1CC21
| false
|
C1CC2CC3CC3C2C1
|
c1n[nH]c2c1CN1CC21
| 121.143
| 31.7387
| 0.28
| 2
| 1
|
123,820
| 3.65417
| 1.58422
| 1.13397
| 4.8565
| 77.31
| -0.2138
| -0.0145
| 0.1993
| 1,021.7743
| 0.12862
| -396.950594
| -396.943973
| -396.943028
| -396.981549
| 26.314
|
C1CC2=C(C=C1)N=NN2
|
C1=Cc2nn[nH]c2CC1
| false
|
C1CCC2CCCC2C1
|
C1=Cc2nn[nH]c2CC1
| 121.143
| 33.7377
| 0.7641
| 2
| 1
|
127,797
| 3.22849
| 1.26681
| 1.01129
| 3.7472
| 71.12
| -0.2695
| -0.0165
| 0.253
| 1,134.9643
| 0.113836
| -413.001448
| -412.99326
| -412.992316
| -413.035034
| 28.676
|
CN1N=NC=C1CC#N
|
Cn1nncc1CC#N
| false
|
CCCC1CCCC1C
|
c1c[nH]nn1
| 122.131
| 30.32
| -0.11882
| 4
| 0
|
87,903
| 2.57839
| 1.46015
| 1.19296
| 1.6794
| 79.48
| -0.233
| 0.0239
| 0.2569
| 1,138.7507
| 0.170647
| -403.157442
| -403.148584
| -403.14764
| -403.191285
| 33.368
|
CC1CC11OC=NC1C
|
CC1CC12OC=NC2C
| false
|
CC1CCCC12CC2C
|
C1=NCC2(CC2)O1
| 125.171
| 35.551
| 1.212
| 2
| 0
|
82,685
| 2.87279
| 1.58517
| 1.23747
| 3.9278
| 74.29
| -0.2322
| 0.0138
| 0.246
| 1,005.8064
| 0.126842
| -396.86567
| -396.858412
| -396.857468
| -396.897232
| 28.802
|
NC1C2NC3C2C13C#N
|
N#CC12C(N)C3NC1C32
| false
|
CCC12C(C)C3CC1C32
|
C1C2NC3C1C23
| 121.143
| 30.2231
| -1.19252
| 3
| 2
|
75,474
| 2.80825
| 1.18776
| 0.91606
| 0.4884
| 90.58
| -0.2258
| 0.0299
| 0.2556
| 1,327.0641
| 0.181763
| -349.944457
| -349.934978
| -349.934034
| -349.978925
| 35.706
|
CC1=CCCC1CC#C
|
C#CCC1CCC=C1C
| false
|
CCCC1CCCC1C
|
C1=CCCC1
| 120.195
| 39.931
| 2.366
| 0
| 0
|
65,783
| 3.17158
| 1.03156
| 0.99499
| 3.1568
| 72.08
| -0.2684
| 0.0019
| 0.2703
| 1,271.9542
| 0.158459
| -460.189416
| -460.180462
| -460.179517
| -460.223948
| 32.628
|
CC1(CCOC1)OC=O
|
CC1(OC=O)CCOC1
| false
|
CCCC1(C)CCCC1
|
C1CCOC1
| 130.143
| 30.99
| 0.3384
| 3
| 0
|
80,923
| 2.69589
| 1.41985
| 1.25288
| 1.8744
| 83.33
| -0.2493
| 0.0903
| 0.3396
| 1,132.6501
| 0.181525
| -387.02305
| -387.014313
| -387.013369
| -387.055794
| 34.287
|
CC1C2CC1(C)C21CO1
|
CC1C2CC1(C)C21CO1
| true
|
CC1C2CC1(C)C21CC1
|
C1C2CC1C21CO1
| 124.183
| 34.061
| 1.4313
| 1
| 0
|
73,901
| 3.00412
| 1.23484
| 0.88472
| 3.1401
| 83.89
| -0.2056
| -0.0231
| 0.1825
| 1,251.0489
| 0.122999
| -400.782229
| -400.773464
| -400.77252
| -400.815515
| 32.696
|
CC1=C(CC(=O)N1)C#C
|
C#CC1=C(C)NC(=O)C1
| false
|
CCC1CC(C)CC1C
|
O=C1CC=CN1
| 121.139
| 34.2927
| 0.4135
| 1
| 1
|
130,396
| 3.00264
| 1.30978
| 0.93977
| 3.2441
| 72.81
| -0.199
| 0.0152
| 0.2142
| 1,215.0331
| 0.138361
| -451.309518
| -451.300689
| -451.299745
| -451.342825
| 33.186
|
NCC1=C(N)C(N)=NO1
|
NCc1onc(N)c1N
| false
|
CCC1CCC(C)C1C
|
c1cnoc1
| 128.135
| 33.2192
| -0.7023
| 5
| 3
|
6,002
| 2.46476
| 1.75394
| 1.63197
| 2.6775
| 67.08
| -0.2452
| -0.026
| 0.2192
| 924.0109
| 0.125155
| -383.722836
| -383.713194
| -383.71225
| -383.757008
| 34.343
|
CC(=O)C(C)(O)C#C
|
C#CC(C)(O)C(C)=O
| false
|
CCC(C)(C)C(C)C
| 112.128
| 30.1378
| -0.0404
| 2
| 1
|
|
75,507
| 2.15772
| 1.88353
| 1.10444
| 1.6864
| 84.41
| -0.2366
| 0.0198
| 0.2564
| 1,146.7141
| 0.184447
| -387.095033
| -387.086828
| -387.085884
| -387.127769
| 31.96
|
CC1=CCCC2COC12
|
CC1=CCCC2COC12
| true
|
CC1CCCC2CCC12
|
C1=CC2OCC2CC1
| 124.183
| 36.221
| 1.7415
| 1
| 0
|
37,697
| 3.49407
| 2.01238
| 1.52459
| 1.8214
| 75.59
| -0.2276
| 0.0099
| 0.2375
| 863.1716
| 0.138148
| -384.601623
| -384.595699
| -384.594755
| -384.631457
| 25.922
|
C1C=CC2C3C4OC13C24
|
C1=CC2C3C4OC3(C1)C24
| false
|
C1CC2C3C4CC3(C1)C24
|
C1=CC2C3C4OC3(C1)C24
| 120.151
| 31.831
| 0.9597
| 1
| 0
|
62,005
| 2.74271
| 1.00843
| 0.86948
| 2.0598
| 66.52
| -0.265
| 0.0257
| 0.2907
| 1,343.4967
| 0.121523
| -475.02053
| -475.010438
| -475.009494
| -475.056851
| 35.409
|
NC(=O)OCC(O)C#C
|
C#CC(O)COC(N)=O
| false
|
CCC(C)CCC(C)C
| 129.115
| 30.3752
| -0.9242
| 3
| 2
|
|
71,931
| 2.85283
| 1.97984
| 1.49817
| 1.6666
| 78.87
| -0.2292
| 0.0054
| 0.2345
| 938.2152
| 0.160696
| -385.872684
| -385.865632
| -385.864688
| -385.903576
| 29.475
|
CC12OC3CC(C=C1)C23
|
CC12C=CC3CC(O1)C32
| false
|
CC12CCC3CC(C1)C32
|
C1=CC2OC3CC1C23
| 122.167
| 34.015
| 1.3498
| 1
| 0
|
91,488
| 2.54544
| 1.61938
| 1.21645
| 3.1274
| 72.18
| -0.2296
| -0.0272
| 0.2024
| 1,043.1357
| 0.148323
| -439.048523
| -439.040527
| -439.039583
| -439.081189
| 30.556
|
OC1CN2CC1(C2)C=O
|
O=CC12CN(CC1O)C2
| false
|
CCC12CC(CC1C)C2
|
C1CN2CC1C2
| 127.143
| 30.9438
| -1.1382
| 3
| 1
|
43,902
| 2.95222
| 1.39958
| 1.1217
| 1.8724
| 67.11
| -0.2613
| -0.0604
| 0.2009
| 1,047.678
| 0.100342
| -436.669151
| -436.661616
| -436.660672
| -436.701626
| 27.66
|
O=C1CC2(COC12)C#N
|
N#CC12COC1C(=O)C2
| false
|
CCC12CCC1C(C)C2
|
O=C1CC2COC12
| 123.111
| 27.41
| -0.13202
| 3
| 0
|
42,844
| 2.64035
| 1.8204
| 1.58159
| 2.9286
| 77.7
| -0.2309
| -0.0025
| 0.2283
| 942.1012
| 0.161989
| -385.882057
| -385.875176
| -385.874232
| -385.913212
| 28.392
|
O=C1C2CC1C1CCC21
|
O=C1C2CC1C1CCC21
| true
|
CC1C2CC1C1CCC21
|
O=C1C2CC1C1CCC21
| 122.167
| 32.818
| 1.2314
| 1
| 0
|
81,547
| 2.96869
| 1.58237
| 1.19493
| 1.9853
| 80.09
| -0.2119
| 0.0832
| 0.2951
| 1,082.9525
| 0.171097
| -403.046737
| -403.038708
| -403.037764
| -403.079255
| 31.398
|
CN1C2CC1C21CCO1
|
CN1C2CC1C21CCO1
| true
|
CC1C2CC1C21CCC1
|
C1CC2(O1)C1CC2N1
| 125.171
| 33.256
| 0.2318
| 2
| 0
|
82,268
| 3.28369
| 1.3904
| 1.08447
| 6.3258
| 73.12
| -0.2601
| -0.0567
| 0.2034
| 1,067.209
| 0.114538
| -416.797533
| -416.790135
| -416.789191
| -416.829525
| 28.35
|
OC1C2NC2C=C1C#N
|
N#CC1=CC2NC2C1O
| false
|
CCC1CC2CC2C1C
|
C1=CC2NC2C1
| 122.127
| 30.4145
| -0.84872
| 3
| 2
|
64,922
| 2.10642
| 1.51592
| 1.06091
| 3.9764
| 78.07
| -0.2442
| -0.0439
| 0.2004
| 1,185.4695
| 0.155241
| -423.043095
| -423.032982
| -423.032038
| -423.078173
| 35.968
|
CC1(CC1(C)C=O)C=O
|
CC1(C=O)CC1(C)C=O
| false
|
CCC1(C)CC1(C)CC
|
C1CC1
| 126.155
| 32.959
| 0.8005
| 2
| 0
|
92,846
| 3.48501
| 1.21706
| 0.95961
| 1.1415
| 85.57
| -0.2298
| 0.0262
| 0.256
| 1,253.2404
| 0.18457
| -387.091657
| -387.083584
| -387.08264
| -387.123892
| 32.596
|
OC1CC=C2CCC2C1
|
OC1CC=C2CCC2C1
| true
|
CC1CCC2CCC2C1
|
C1=C2CCC2CCC1
| 124.183
| 36.0478
| 1.4775
| 1
| 1
|
43,426
| 3.10898
| 1.5405
| 1.03009
| 2.3663
| 66.19
| -0.2862
| -0.1276
| 0.1585
| 1,034.1822
| 0.077801
| -472.677028
| -472.669879
| -472.668934
| -472.709409
| 25.932
|
N=C1OC(=O)C=CC1=O
|
N=C1OC(=O)C=CC1=O
| true
|
CC1CCC(C)C(C)C1
|
N=C1OC(=O)C=CC1=O
| 125.083
| 27.9657
| -0.35423
| 4
| 1
|
40,952
| 3.67055
| 1.28751
| 1.14678
| 2.4826
| 72.4
| -0.2473
| 0.0144
| 0.2618
| 1,089.4406
| 0.149777
| -439.074491
| -439.066986
| -439.066042
| -439.106786
| 28.652
|
C1OCC11CCOC=N1
|
C1=NC2(CCO1)COC2
| false
|
C1CCC2(CC1)CCC2
|
C1=NC2(CCO1)COC2
| 127.143
| 32.611
| 0.204
| 3
| 0
|
5,816
| 3.34829
| 1.55499
| 1.31467
| 1.321
| 78.32
| -0.2511
| 0.0706
| 0.3218
| 1,059.121
| 0.197859
| -350.210567
| -350.201259
| -350.200315
| -350.243425
| 36.524
|
CC1(C)CC(C)(O)C1
|
CC1(C)CC(C)(O)C1
| true
|
CC1(C)CC(C)(C)C1
|
C1CCC1
| 114.188
| 33.6388
| 1.5574
| 1
| 1
|
97,465
| 12.36878
| 0.42603
| 0.4161
| 4.9974
| 82.7
| -0.2587
| 0.0152
| 0.2739
| 2,517.3876
| 0.157074
| -419.217363
| -419.206743
| -419.205799
| -419.25533
| 35.19
|
CN=COCCCC#N
|
CN=COCCCC#N
| true
|
CCCCCCCCC
| 126.159
| 35.215
| 0.96488
| 3
| 0
|
|
14,377
| 4.01861
| 2.29007
| 1.95508
| 1.3277
| 67.17
| -0.2356
| 0.0749
| 0.3105
| 739.3969
| 0.145501
| -363.764228
| -363.758512
| -363.757568
| -363.793649
| 24.275
|
C1OC23CN(C2)CC13
|
C1OC23CN(CC12)C3
| false
|
C1CC23CC(CC12)C3
|
C1OC23CN(CC12)C3
| 111.144
| 28.613
| -0.2992
| 2
| 0
|
105,519
| 2.02221
| 1.43076
| 1.01961
| 1.9528
| 87.75
| -0.2409
| 0.0721
| 0.313
| 1,328.0366
| 0.227667
| -389.474552
| -389.463946
| -389.463002
| -389.510303
| 39.542
|
CCC1(COC1)C(C)C
|
CCC1(C(C)C)COC1
| false
|
CCC1(C(C)C)CCC1
|
C1COC1
| 128.215
| 38.381
| 2.069
| 1
| 0
|
26,670
| 2.24844
| 1.6157
| 0.95381
| 0.3812
| 77.88
| -0.1746
| 0.0427
| 0.2172
| 1,217.7232
| 0.148196
| -435.288733
| -435.278963
| -435.278018
| -435.322795
| 36.044
|
CC1=C(N)C(N)=C(N)O1
|
Cc1oc(N)c(N)c1N
| false
|
CC1CC(C)C(C)C1C
|
c1ccoc1
| 127.147
| 36.6822
| 0.33462
| 4
| 3
|
159
| 6.46711
| 6.46539
| 3.72933
| 0.001
| 52
| -0.3078
| 0.0844
| 0.3922
| 414.0869
| 0.140316
| -196.432825
| -196.427608
| -196.426663
| -196.462198
| 18.624
|
C1CCCC1
|
C1CCCC1
| true
|
C1CCCC1
|
C1CCCC1
| 70.135
| 23.085
| 1.9505
| 0
| 0
|
1,311
| 3.65301
| 2.62796
| 2.2389
| 3.314
| 49.68
| -0.2625
| 0.0008
| 0.2634
| 648.3864
| 0.100436
| -381.612501
| -381.605481
| -381.604536
| -381.643329
| 24.923
|
CC1(O)COC1=O
|
CC1(O)COC1=O
| true
|
CC1CCC1(C)C
|
O=C1CCO1
| 102.089
| 21.5828
| -0.7058
| 3
| 1
|
70,983
| 3.67871
| 1.31681
| 1.1429
| 2.742
| 65.39
| -0.2352
| -0.0449
| 0.1903
| 1,043.5671
| 0.110239
| -457.688009
| -457.680322
| -457.679378
| -457.720464
| 29.153
|
OC12CC3(OC1C23)C=O
|
O=CC12CC3(O)C(O1)C23
| false
|
CCC12CC3C1C3(C)C2
|
C1C2OC3C1C23
| 126.111
| 26.7248
| -0.9125
| 3
| 1
|
76,387
| 2.558
| 1.20952
| 1.15294
| 2.6122
| 69.17
| -0.2366
| 0.0324
| 0.2689
| 1,175.248
| 0.145411
| -476.242733
| -476.232736
| -476.231792
| -476.27729
| 36.695
|
CC1C(O)C1(O)C(N)=O
|
CC1C(O)C1(O)C(N)=O
| true
|
CC(C)C1(C)C(C)C1C
|
C1CC1
| 131.131
| 29.315
| -1.7866
| 3
| 3
|
60,520
| 3.78575
| 0.98409
| 0.83363
| 3.6628
| 80.84
| -0.2206
| -0.0668
| 0.1539
| 1,383.2639
| 0.158045
| -419.185351
| -419.175786
| -419.174841
| -419.220665
| 34.232
|
CN(C1CC1)C(=N)C=O
|
CN(C(=N)C=O)C1CC1
| false
|
CCC(C)C(C)C1CC1
|
C1CC1
| 126.159
| 34.5757
| 0.25677
| 2
| 1
|
106,531
| 2.26677
| 1.51612
| 1.12977
| 3.0993
| 75.86
| -0.2424
| 0.0058
| 0.2482
| 1,147.7931
| 0.158642
| -422.989239
| -422.98036
| -422.979416
| -423.022994
| 33.252
|
CC1C2CC1(CO)C2=O
|
CC1C2CC1(CO)C2=O
| true
|
CCC12CC(C1C)C2C
|
O=C1C2CC1C2
| 126.155
| 31.7968
| 0.2038
| 2
| 1
|
118,668
| 1.93912
| 0.89152
| 0.65754
| 3.8051
| 88.08
| -0.2358
| 0.034
| 0.2698
| 1,822.8276
| 0.215962
| -405.587677
| -405.576358
| -405.575414
| -405.625621
| 39.547
|
CCCN(CCC)C=O
|
CCCN(C=O)CCC
| false
|
CCCC(CC)CCC
| 129.203
| 38.219
| 1.2648
| 1
| 0
|
|
14,681
| 4.07137
| 0.95737
| 0.84
| 3.275
| 69.26
| -0.2623
| -0.0011
| 0.2612
| 1,357.9693
| 0.12874
| -379.919557
| -379.910609
| -379.909664
| -379.954452
| 30.367
|
CCN=COCC#N
|
CCN=COCC#N
| true
|
CCCCCCCC
| 112.132
| 30.598
| 0.57478
| 3
| 0
|
|
130,178
| 3.30453
| 1.50247
| 1.04809
| 1.2374
| 71.62
| -0.2068
| 0.0295
| 0.2363
| 1,082.0344
| 0.127752
| -434.069543
| -434.061848
| -434.060904
| -434.101874
| 28.769
|
NC1=NNC2=C1COC2
|
Nc1n[nH]c2c1COC2
| false
|
CC1CCC2CCCC12
|
c1n[nH]c2c1COC2
| 125.131
| 31.4931
| 0.0221
| 3
| 2
|
34,558
| 3.89792
| 1.32384
| 1.24221
| 1.669
| 75.44
| -0.2373
| -0.0378
| 0.1995
| 1,019.8909
| 0.11332
| -420.582755
| -420.575836
| -420.574892
| -420.614069
| 27.52
|
C#CC1=CC2COC1O2
|
C#CC1=CC2COC1O2
| true
|
CCC1CC2CCC1C2
|
C1=CC2OCC1O2
| 122.123
| 31.529
| 0.3011
| 2
| 0
|
24,519
| 4.18516
| 1.77721
| 1.24748
| 2.9829
| 66.57
| -0.2642
| -0.0654
| 0.1988
| 883.4175
| 0.08242
| -431.737257
| -431.731792
| -431.730847
| -431.767134
| 21.348
|
O1C=NC2=C1C=NC=N2
|
c1ncc2ocnc2n1
| false
|
C1CCC2CCCC2C1
|
c1ncc2ocnc2n1
| 121.099
| 29.599
| 0.6178
| 4
| 0
|
35,224
| 3.34545
| 1.27378
| 1.08748
| 5.4635
| 77.75
| -0.2349
| -0.0106
| 0.2242
| 1,117.0026
| 0.124481
| -400.749181
| -400.741431
| -400.740487
| -400.781814
| 29.178
|
N#CC1CC11OCC=C1
|
N#CC1CC12C=CCO2
| false
|
CCC1CC12CCCC2
|
C1=CC2(CC2)OC1
| 121.139
| 31.543
| 0.85508
| 2
| 0
|
108,908
| 2.79282
| 1.07809
| 0.7897
| 5.2544
| 80.21
| -0.2023
| 0.0041
| 0.2065
| 1,403.9023
| 0.147497
| -439.114405
| -439.105117
| -439.104173
| -439.149848
| 32.231
|
OCC1=CN(CC1)C=O
|
O=CN1C=C(CO)CC1
| false
|
CCC1CCC(CC)C1
|
C1=CNCC1
| 127.143
| 32.5558
| -0.2753
| 2
| 1
|
108,932
| 4.14132
| 0.9461
| 0.87302
| 1.6708
| 88.46
| -0.2046
| 0.0216
| 0.2263
| 1,435.1744
| 0.181772
| -387.087227
| -387.07813
| -387.077186
| -387.121567
| 34.301
|
CCC1=CC2(CC2)OC1
|
CCC1=CC2(CC2)OC1
| true
|
CCC1CCC2(CC2)C1
|
C1=CC2(CC2)OC1
| 124.183
| 36.291
| 1.8856
| 1
| 0
|
45,981
| 3.42147
| 1.35314
| 1.00962
| 2.545
| 74.36
| -0.2365
| -0.0478
| 0.1887
| 1,106.188
| 0.115065
| -453.988564
| -453.981105
| -453.980161
| -454.020835
| 28.165
|
N=C1OCC(=O)NC=C1
|
N=C1C=CNC(=O)CO1
| false
|
CC1CCCC(C)CC1
|
N=C1C=CNC(=O)CO1
| 126.115
| 30.9614
| -0.37623
| 3
| 2
|
77,976
| 2.38989
| 1.50582
| 1.25726
| 1.2812
| 83.27
| -0.225
| 0.0173
| 0.2423
| 1,128.5694
| 0.181919
| -387.085753
| -387.076692
| -387.075748
| -387.118645
| 35.613
|
CC1C2C(C)C=CC12O
|
CC1C=CC2(O)C(C)C12
| false
|
CC1CCC2(C)C(C)C12
|
C1=CC2CC2C1
| 124.183
| 35.9078
| 1.1893
| 1
| 1
|
40,123
| 2.73762
| 1.6137
| 1.2629
| 0.2391
| 87.3
| -0.2202
| 0.0248
| 0.2449
| 1,080.4152
| 0.185054
| -349.94498
| -349.937415
| -349.936471
| -349.976598
| 31.652
|
C1CC11CC=CC2CC12
|
C1=CC2CC2C2(C1)CC2
| false
|
C1CC2CC2C2(C1)CC2
|
C1=CC2CC2C2(C1)CC2
| 120.195
| 37.021
| 2.3626
| 0
| 0
|
8,956
| 3.64006
| 1.20499
| 0.96668
| 0
| 75.76
| -0.2484
| 0.0901
| 0.3385
| 1,282.2059
| 0.196408
| -387.327093
| -387.31628
| -387.315336
| -387.36351
| 37.373
|
COC(C)C(C)OC
|
COC(C)C(C)OC
| true
|
CCC(C)C(C)CC
| 118.176
| 32.942
| 1.0562
| 2
| 0
|
|
28,284
| 4.87754
| 1.26081
| 1.13964
| 2.0038
| 81.03
| -0.1767
| 0.0214
| 0.1981
| 1,084.4244
| 0.138532
| -380.831139
| -380.824005
| -380.823061
| -380.862335
| 29.105
|
NC1=CN2C3CC3C2=C1
|
Nc1cc2n(c1)C1CC21
| false
|
CC1CC2C(C1)C1CC21
|
c1cc2n(c1)C1CC21
| 120.155
| 35.2394
| 1.1123
| 2
| 1
|
31,732
| 4.77592
| 0.85325
| 0.7407
| 2.4341
| 76.82
| -0.1897
| 0.0236
| 0.2132
| 1,518.8261
| 0.147659
| -439.094676
| -439.085494
| -439.08455
| -439.129133
| 33.361
|
CNC1=COC(CO)=C1
|
CNc1coc(CO)c1
| false
|
CCC1CCC(CC)C1
|
c1ccoc1
| 127.143
| 34.1775
| 0.8136
| 3
| 2
|
7,750
| 3.54239
| 1.92032
| 1.28332
| 4.6679
| 64.24
| -0.2241
| 0.0042
| 0.2283
| 916.0417
| 0.119912
| -399.858699
| -399.851333
| -399.850389
| -399.890443
| 27.051
|
CC1=CCOC(=O)N1
|
CC1=CCOC(=O)N1
| true
|
CC1CCCC(C)C1
|
O=C1NC=CCO1
| 113.116
| 28.2407
| 0.63
| 2
| 1
|
71,545
| 2.61399
| 1.57496
| 1.46104
| 1.6665
| 76.7
| -0.2461
| 0.0184
| 0.2646
| 976.3702
| 0.123019
| -400.617758
| -400.610049
| -400.609105
| -400.649593
| 30.557
|
OC12CN3C1CC23C#C
|
C#CC12CC3N1CC32O
| false
|
CCC12CC3C1CC32C
|
C1C2C3CN2C13
| 121.139
| 31.6248
| -0.809
| 2
| 1
|
115,190
| 4.18132
| 1.00406
| 0.84491
| 3.431
| 80.06
| -0.2342
| -0.0564
| 0.1778
| 1,369.6026
| 0.158919
| -423.055535
| -423.046815
| -423.045871
| -423.089266
| 32.45
|
CCC1OCC(=O)C=C1
|
CCC1C=CC(=O)CO1
| false
|
CCC1CCC(C)CC1
|
O=C1C=CCOC1
| 126.155
| 34.178
| 0.9205
| 2
| 0
|
38,692
| 2.52637
| 2.16034
| 2.07284
| 0.2938
| 72.22
| -0.2423
| 0.0856
| 0.3279
| 831.6203
| 0.164813
| -423.056921
| -423.051136
| -423.050192
| -423.086637
| 25.934
|
C1C2CC3CC(O2)C1O3
|
C1C2CC3OC1CC3O2
| false
|
C1C2CC3CC1CC3C2
|
C1C2CC3OC1CC3O2
| 126.155
| 31.173
| 0.7051
| 2
| 0
|
23,236
| 2.84378
| 1.39474
| 1.09516
| 1.1163
| 75.36
| -0.2452
| -0.003
| 0.2422
| 1,126.3597
| 0.146824
| -439.006813
| -438.99833
| -438.997386
| -439.040034
| 31.803
|
CC1C2OCC2C1=NO
|
CC1C(=NO)C2COC12
| false
|
CCC1C(C)C2CCC12
|
N=C1CC2OCC12
| 127.143
| 31.6155
| 0.4813
| 3
| 1
|
56,827
| 2.53361
| 1.22564
| 0.96057
| 2.582
| 70.51
| -0.2381
| 0.0344
| 0.2725
| 1,231.5532
| 0.132594
| -458.882495
| -458.872712
| -458.871768
| -458.917517
| 35.884
|
OC(C#C)C1C(O)C1O
|
C#CC(O)C1C(O)C1O
| false
|
CCC(C)C1C(C)C1C
|
C1CC1
| 128.127
| 30.3434
| -1.6679
| 3
| 3
|
130,403
| 3.03301
| 1.3262
| 0.94831
| 4.6147
| 72.69
| -0.1775
| 0.0333
| 0.2108
| 1,201.4835
| 0.138365
| -451.332672
| -451.323564
| -451.32262
| -451.366331
| 33.574
|
NC1=NNC(C[NH3+])=C1[O-]
|
Nc1n[nH]c(C[NH3+])c1[O-]
| false
|
CCC1CCC(C)C1C
|
c1cn[nH]c1
| 128.135
| 29.0382
| -2.1926
| 3
| 3
|
40,927
| 3.72428
| 1.29705
| 1.18128
| 2.853
| 77.91
| -0.2102
| 0.0686
| 0.2788
| 1,117.744
| 0.171988
| -403.080749
| -403.07293
| -403.071986
| -403.113867
| 30.136
|
C1CC2(CN3CCC23)O1
|
C1CC2(CN3CCC32)O1
| false
|
C1CC2(C1)CC1CCC12
|
C1CC2(CN3CCC32)O1
| 125.171
| 33.278
| 0.2334
| 2
| 0
|
59,758
| 2.09663
| 1.37873
| 1.132
| 1.6621
| 87.56
| -0.2384
| 0.0699
| 0.3083
| 1,279.2006
| 0.229042
| -389.503471
| -389.493281
| -389.492337
| -389.53816
| 38.496
|
CC(C)C1COCC1C
|
CC(C)C1COCC1C
| true
|
CC(C)C1CCCC1C
|
C1CCOC1
| 128.215
| 38.311
| 1.9249
| 1
| 0
|
127,959
| 2.83311
| 1.39776
| 0.94154
| 4.9663
| 69.63
| -0.2416
| -0.0633
| 0.1783
| 1,165.7654
| 0.100068
| -466.161392
| -466.152826
| -466.151882
| -466.195245
| 29.083
|
CN=C1NN=NN1C=O
|
CN=c1[nH]nnn1C=O
| false
|
CCC1CCCC1CC
|
N=c1[nH]nn[nH]1
| 127.107
| 28.0082
| -1.825
| 5
| 1
|
74,366
| 2.70812
| 1.21505
| 0.89931
| 4.6907
| 82.7
| -0.2414
| 0.0023
| 0.2437
| 1,305.3219
| 0.160897
| -382.092615
| -382.083959
| -382.083015
| -382.126048
| 32.623
|
CC1=CC(NCC1)C#N
|
CC1=CC(C#N)NCC1
| false
|
CCC1CCCC(C)C1
|
C1=CCNCC1
| 122.171
| 35.7777
| 0.81818
| 2
| 1
|
46,787
| 2.96506
| 1.61311
| 1.26717
| 3.7209
| 67.83
| -0.2567
| 0.0089
| 0.2656
| 995.776
| 0.137515
| -458.978515
| -458.971204
| -458.97026
| -459.010911
| 27.984
|
O=C1CC2CC(CO1)O2
|
O=C1CC2CC(CO1)O2
| true
|
CC1CCC2CC(C1)C2
|
O=C1CC2CC(CO1)O2
| 128.127
| 28.854
| 0.0908
| 3
| 0
|
55,962
| 4.41752
| 0.97975
| 0.82817
| 7.8735
| 70.14
| -0.2427
| -0.0028
| 0.24
| 1,320.4754
| 0.13824
| -455.198721
| -455.190728
| -455.189783
| -455.232019
| 29.439
|
[O-]C(=O)CC1C[NH+]=CN1
|
O=C([O-])CC1C[NH+]=CN1
| false
|
CC(C)CC1CCCC1
|
C1=[NH+]CCN1
| 128.131
| 28.4414
| -3.7929
| 3
| 2
|
56,040
| 4.03249
| 0.92822
| 0.78818
| 6.3012
| 75.51
| -0.2487
| 0.0275
| 0.2762
| 1,436.6944
| 0.173723
| -440.333873
| -440.325394
| -440.32445
| -440.367795
| 31.634
|
[O-]C(=O)CC1CCC[NH2+]1
|
O=C([O-])CC1CCC[NH2+]1
| false
|
CC(C)CC1CCCC1
|
C1CC[NH2+]C1
| 129.159
| 29.4384
| -2.1478
| 2
| 1
|
20,146
| 4.52367
| 2.49803
| 2.05152
| 2.9063
| 59.39
| -0.2388
| -0.0286
| 0.2102
| 654.6963
| 0.097452
| -361.410358
| -361.405198
| -361.404253
| -361.439443
| 21.188
|
O=C1C2C3C2N2C3C12
|
O=C1C2C3C2N2C1C32
| false
|
CC1C2C3C2C2C1C32
|
O=C1C2C3C2N2C1C32
| 107.112
| 25.19
| -0.7499
| 2
| 0
|
16,069
| 3.0186
| 1.74188
| 1.45391
| 1.4681
| 75.08
| -0.2277
| 0.0765
| 0.3042
| 989.4707
| 0.176264
| -348.972533
| -348.964029
| -348.963084
| -349.005353
| 31.805
|
CCC12OCC1C2C
|
CCC12OCC1C2C
| true
|
CCC12CCC1C2C
|
C1OC2CC12
| 112.172
| 31.628
| 1.4313
| 1
| 0
|
17,347
| 4.08397
| 1.26754
| 1.07622
| 1.3649
| 80.06
| -0.2155
| 0.0858
| 0.3013
| 1,179.7092
| 0.188037
| -329.08102
| -329.07211
| -329.071165
| -329.114943
| 33.112
|
CC1CC1C1CN1C
|
CC1CC1C1CN1C
| true
|
CC1CC1C1CC1C
|
C1CC1C1CN1
| 111.188
| 33.689
| 0.9564
| 1
| 0
|
101,492
| 3.48079
| 1.01047
| 0.85423
| 2.4781
| 68.06
| -0.2497
| 0.0618
| 0.3115
| 1,358.1792
| 0.158686
| -497.284305
| -497.27499
| -497.274046
| -497.319395
| 33.428
|
OCC(O)C1OCCO1
|
OCC(O)C1OCCO1
| true
|
CCC(C)C1CCCC1
|
C1COCO1
| 134.131
| 28.7846
| -1.2875
| 4
| 2
|
18,439
| 3.12217
| 2.07532
| 1.59013
| 4.7101
| 65.19
| -0.2583
| 0.0259
| 0.2843
| 831.5146
| 0.118761
| -362.632887
| -362.625716
| -362.624772
| -362.664212
| 26.746
|
CC1OC2C(C#N)C12
|
CC1OC2C(C#N)C12
| true
|
CCC1C2CC(C)C12
|
C1OC2CC12
| 109.128
| 26.928
| 0.54328
| 2
| 0
|
22,752
| 2.47356
| 1.59336
| 1.26286
| 0.9348
| 71.86
| -0.2361
| -0.0011
| 0.235
| 1,038.0185
| 0.134157
| -455.046487
| -455.037819
| -455.036875
| -455.079213
| 33.504
|
CC1(O)C2NC2C1=NO
|
CC1(O)C(=NO)C2NC21
| false
|
CCC1C2CC2C1(C)C
|
N=C1CC2NC12
| 128.131
| 30.557
| -1.0784
| 4
| 3
|
20,111
| 5.70335
| 1.19407
| 1.15232
| 2.6856
| 71.25
| -0.2542
| -0.0257
| 0.2284
| 1,082.8825
| 0.143027
| -363.844631
| -363.836946
| -363.836002
| -363.877322
| 28.091
|
O=C(C1CC1)C1CN1
|
O=C(C1CC1)C1CN1
| true
|
CC(C1CC1)C1CC1
|
O=C(C1CC1)C1CN1
| 111.144
| 29.5217
| -0.0627
| 2
| 1
|
107,270
| 3.2833
| 1.46468
| 1.30717
| 2.4859
| 74.29
| -0.2384
| 0.088
| 0.3265
| 1,043.4883
| 0.159875
| -422.95375
| -422.946177
| -422.945233
| -422.985739
| 30.196
|
COC12CC1C1CC2O1
|
COC12CC1C1CC2O1
| true
|
CCC12CC1C1CC2C1
|
C1C2OC1C1CC21
| 126.155
| 31.125
| 0.5626
| 2
| 0
|
46,722
| 3.13726
| 1.72188
| 1.27366
| 1.2342
| 64.68
| -0.2499
| -0.037
| 0.2129
| 940.7983
| 0.113035
| -457.70344
| -457.696696
| -457.695752
| -457.735893
| 25.862
|
O=C1COC2C3OC2C13
|
O=C1COC2C3OC2C13
| true
|
CC1CCC2C3CC2C13
|
O=C1COC2C3OC2C13
| 126.111
| 26.898
| -0.6485
| 3
| 0
|
94,823
| 3.73934
| 1.15658
| 1.01988
| 1.0639
| 86.86
| -0.2291
| 0.021
| 0.2501
| 1,258.9527
| 0.183181
| -387.089386
| -387.080974
| -387.08003
| -387.122163
| 33.41
|
CC1OCC2(CC2)C=C1
|
CC1C=CC2(CC2)CO1
| false
|
CC1CCC2(CC1)CC2
|
C1=CC2(CC2)COC1
| 124.183
| 36.221
| 1.7415
| 1
| 0
|
78,554
| 3.20199
| 1.23309
| 1.02668
| 3.0073
| 76.48
| -0.2492
| 0.0691
| 0.3183
| 1,205.7537
| 0.157277
| -422.970376
| -422.961665
| -422.960721
| -423.003283
| 33.686
|
CC1C2C1(O)CC21CO1
|
CC1C2C3(CO3)CC12O
| false
|
CC1C2C3(CC3)CC12C
|
C1C2CC3(CO3)C12
| 126.155
| 30.9038
| 0.1561
| 2
| 1
|
37,638
| 2.91898
| 2.24121
| 2.04154
| 2.347
| 68.25
| -0.2386
| 0.0842
| 0.3229
| 780.7937
| 0.140278
| -421.803106
| -421.797568
| -421.796624
| -421.832677
| 24.373
|
C1OC2OC3C4C(C24)C13
|
C1OC2OC3C1C1C2C31
| false
|
C1CC2C3CC1C1C2C31
|
C1OC2OC3C1C1C2C31
| 124.139
| 28.573
| 0.2335
| 2
| 0
|
27,889
| 1.97779
| 1.81233
| 0.95688
| 0.6037
| 78.96
| -0.2486
| -0.0208
| 0.2278
| 1,209.3932
| 0.136269
| -418.099435
| -418.090748
| -418.089804
| -418.133705
| 31.43
|
CC1=CC(O)=NC(C)=N1
|
Cc1cc(O)nc(C)n1
| false
|
CC1CC(C)CC(C)C1
|
c1cncnc1
| 124.143
| 33.1708
| 0.79904
| 3
| 1
|
15,813
| 6.19322
| 1.02048
| 0.94456
| 2.3055
| 66.87
| -0.2569
| 0.003
| 0.2599
| 1,257.5501
| 0.141927
| -401.011658
| -401.003167
| -401.002223
| -401.045526
| 29.566
|
CCOC(=O)C1CN1
|
CCOC(=O)C1CN1
| true
|
CCCC(C)C1CC1
|
C1CN1
| 115.132
| 28.4237
| -0.4787
| 3
| 1
|
52,600
| 2.07668
| 1.113
| 0.92125
| 5.3773
| 77.37
| -0.277
| -0.0262
| 0.2508
| 1,343.9115
| 0.096046
| -399.474556
| -399.464224
| -399.46328
| -399.511385
| 35.061
|
CC#CC(O)(C#C)C#N
|
C#CC(O)(C#N)C#CC
| false
|
CCCC(C)(CC)CC
| 119.123
| 32.8458
| -0.10242
| 2
| 1
|
|
96,389
| 1.97655
| 1.67654
| 1.19233
| 1.3382
| 83.35
| -0.2512
| 0.0382
| 0.2894
| 1,155.6247
| 0.182859
| -387.070556
| -387.061635
| -387.060691
| -387.103638
| 34.904
|
CC1CCCOC1C#C
|
C#CC1OCCCC1C
| false
|
CCC1CCCCC1C
|
C1CCOCC1
| 124.183
| 36.971
| 1.4347
| 1
| 0
|
130,853
| 2.38212
| 1.59073
| 0.9538
| 0.9516
| 64.01
| -0.2963
| -0.1254
| 0.1709
| 1,076.5378
| 0.052823
| -467.585588
| -467.578295
| -467.577351
| -467.617978
| 25.007
|
O=CC1=C(ON=N1)C#N
|
N#Cc1onnc1C=O
| false
|
CCC1CCCC1CC
|
c1conn1
| 123.071
| 24.4005
| -0.24622
| 5
| 0
|
53,557
| 3.87923
| 0.75323
| 0.69165
| 1.7468
| 86.82
| -0.2274
| 0.0181
| 0.2455
| 1,685.5038
| 0.15797
| -385.86949
| -385.859717
| -385.858773
| -385.906741
| 33.474
|
CC#CCC1=CCOC1
|
CC#CCC1=CCOC1
| true
|
CCCCC1CCCC1
|
C1=CCOC1
| 122.167
| 36.969
| 1.3564
| 1
| 0
|
32,614
| 4.54631
| 1.02598
| 0.90432
| 8.0261
| 79.08
| -0.227
| -0.0252
| 0.2018
| 1,291.1199
| 0.137719
| -418.066045
| -418.05792
| -418.056975
| -418.099551
| 29.858
|
CCN1C=CC(=O)N=C1
|
CCn1ccc(=O)nc1
| false
|
CCC1CCC(C)CC1
|
O=c1cc[nH]cn1
| 124.143
| 34.171
| 0.2632
| 3
| 0
|
88,714
| 3.27212
| 1.00837
| 0.85056
| 1.5034
| 87.15
| -0.2197
| 0.045
| 0.2646
| 1,401.2654
| 0.169279
| -365.929186
| -365.919802
| -365.918858
| -365.963729
| 35.316
|
CN1CC1C1CC1C#C
|
C#CC1CC1C1CN1C
| false
|
CCC1CC1C1CC1C
|
C1CC1C1CN1
| 121.183
| 36.848
| 0.5697
| 1
| 0
|
74,137
| 1.9802
| 1.76471
| 0.93796
| 12.3148
| 75.53
| -0.1729
| -0.0275
| 0.1453
| 1,160.9805
| 0.114579
| -453.968011
| -453.959866
| -453.958922
| -454.001125
| 30.294
|
[NH3+]C1=CC(=O)NC(=O)[CH-]1
|
[NH3+]c1cc(=O)[nH]c(=O)[cH-]1
| false
|
CC1CC(C)CC(C)C1
|
O=c1cc[cH-]c(=O)[nH]1
| 126.115
| 31.4738
| -1.6726
| 2
| 2
|
86,898
| 2.95095
| 1.18807
| 0.95257
| 1.2883
| 71.44
| -0.2428
| -0.0297
| 0.2131
| 1,247.5441
| 0.15742
| -460.174451
| -460.165094
| -460.16415
| -460.209377
| 33.895
|
CC1OC(CC1O)C=O
|
CC1OC(C=O)CC1O
| false
|
CCC1CC(C)C(C)C1
|
C1CCOC1
| 130.143
| 31.0228
| -0.2764
| 3
| 1
|
97,568
| 2.95938
| 0.77946
| 0.66175
| 5.0511
| 77.65
| -0.2477
| 0.0147
| 0.2624
| 1,716.1178
| 0.146483
| -439.092627
| -439.082421
| -439.081477
| -439.130541
| 35.353
|
CCC#CC([NH3+])C([O-])=O
|
CCC#CC([NH3+])C(=O)[O-]
| false
|
CCCCC(C)C(C)C
| 127.143
| 29.7501
| -2.2398
| 2
| 1
|
|
76,438
| 3.10148
| 0.99102
| 0.94441
| 4.3351
| 70.7
| -0.2452
| 0.0194
| 0.2646
| 1,312.1997
| 0.144271
| -476.185206
| -476.175229
| -476.174285
| -476.220189
| 35.883
|
CC1(OC=N)C(O)C1O
|
CC1(OC=N)C(O)C1O
| true
|
CCCC1(C)C(C)C1C
|
C1CC1
| 131.131
| 30.2873
| -0.89583
| 4
| 3
|
87,906
| 2.6116
| 1.38594
| 1.11517
| 1.7395
| 83.52
| -0.2428
| 0.0236
| 0.2664
| 1,197.8391
| 0.181588
| -387.09433
| -387.085289
| -387.084344
| -387.128072
| 34.568
|
CC1OC11CC=CC1C
|
CC1C=CCC12OC2C
| false
|
CC1CCCC12CC2C
|
C1=CCC2(C1)CO2
| 124.183
| 36.199
| 1.7399
| 1
| 0
|
34,313
| 3.34482
| 1.46476
| 1.31148
| 4.7398
| 71.88
| -0.2473
| 0.0147
| 0.262
| 994.5275
| 0.139221
| -418.011988
| -418.004907
| -418.003963
| -418.043369
| 28.209
|
N#CC12CNC(CO1)C2
|
N#CC12CNC(CO1)C2
| true
|
CCC12CCC(CC1)C2
|
C1OC2CNC1C2
| 124.143
| 30.7037
| -0.35912
| 3
| 1
|
771
| 9.79231
| 3.875
| 2.78226
| 1.8006
| 39.9
| -0.2447
| -0.0138
| 0.2309
| 430.7491
| 0.06371
| -317.409527
| -317.404846
| -317.403902
| -317.437319
| 16.859
|
NC1=NOC=N1
|
Nc1ncon1
| false
|
CC1CCCC1
|
c1ncon1
| 85.066
| 18.7104
| -0.3482
| 4
| 1
|
87,473
| 3.82989
| 1.21913
| 1.11121
| 3.0516
| 70.71
| -0.2555
| -0.0085
| 0.247
| 1,113.8325
| 0.12321
| -437.800166
| -437.792381
| -437.791437
| -437.83251
| 29.498
|
CC1OC11C2NC1C2=O
|
CC1OC12C1NC2C1=O
| false
|
CC1C2CC1C21CC1C
|
O=C1C2NC1C21CO1
| 125.127
| 28.9967
| -0.933
| 3
| 1
|
40,512
| 3.30335
| 1.36479
| 1.18525
| 1.4685
| 74.91
| -0.2433
| 0.0587
| 0.302
| 1,099.0688
| 0.159627
| -422.966559
| -422.95874
| -422.957795
| -422.999188
| 30.211
|
C1CC1C12COC1CO2
|
C1CC1C12COC1CO2
| true
|
C1CC1C12CCC1CC2
|
C1CC1C12COC1CO2
| 126.155
| 31.147
| 0.5642
| 2
| 0
|
2,867
| 6.6345
| 1.33699
| 1.27664
| 0.5495
| 53.55
| -0.2682
| 0.0719
| 0.34
| 934.9848
| 0.123894
| -382.751729
| -382.743927
| -382.742983
| -382.784392
| 27.143
|
OCC1OC1CO
|
OCC1OC1CO
| true
|
CCC1CC1CC
|
C1CO1
| 104.105
| 22.8326
| -1.2616
| 3
| 2
|
92,354
| 2.80706
| 1.47804
| 1.3142
| 0.5092
| 76.66
| -0.2395
| 0.0777
| 0.3171
| 1,063.7355
| 0.186035
| -424.246595
| -424.239003
| -424.238059
| -424.278249
| 31.241
|
OC1CC2COC(C2)C1
|
OC1CC2COC(C1)C2
| false
|
CC1CC2CCC(C1)C2
|
C1CC2COC(C1)C2
| 128.171
| 33.0878
| 0.5462
| 2
| 1
|
97,871
| 6.93052
| 0.43317
| 0.41078
| 4.1538
| 89.68
| -0.26
| -0.0605
| 0.1995
| 2,559.4954
| 0.132491
| -384.642902
| -384.632206
| -384.631262
| -384.681846
| 34.913
|
CCC#CCC#CC=O
|
CCC#CCC#CC=O
| true
|
CCCCCCCCC
| 120.151
| 36.524
| 0.9922
| 1
| 0
|
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