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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
73,945
| 3.08265
| 1.25762
| 0.90315
| 0.4449
| 76.02
| -0.2539
| -0.082
| 0.1719
| 1,216.1703
| 0.123807
| -437.956747
| -437.947977
| -437.947032
| -437.990672
| 30.984
|
CC1=C(CNC1=O)C=O
|
CC1=C(C=O)CNC1=O
| false
|
CCC1CCC(C)C1C
|
O=C1C=CCN1
| 125.127
| 31.7737
| -0.3684
| 2
| 1
|
129,762
| 3.56393
| 1.60523
| 1.2372
| 4.4422
| 72.8
| -0.2068
| -0.0117
| 0.1951
| 977.9277
| 0.115114
| -412.908645
| -412.901801
| -412.900857
| -412.939802
| 26.924
|
NC1=C2C3CC3N2N=N1
|
Nc1nnn2c1C1CC12
| false
|
CC1CCC2C3CC3C12
|
c1nnn2c1C1CC12
| 122.131
| 30.8294
| -0.0977
| 4
| 1
|
107,822
| 3.24282
| 1.45652
| 1.26682
| 1.5272
| 80.65
| -0.2206
| 0.0844
| 0.3049
| 1,092.6124
| 0.18374
| -387.069622
| -387.061698
| -387.060754
| -387.10183
| 31.931
|
CCC12CCC3C(O1)C23
|
CCC12CCC3C(O1)C32
| false
|
CCC12CCC3C(C1)C32
|
C1CC2C3OC1C23
| 124.183
| 34.109
| 1.5738
| 1
| 0
|
46,821
| 2.63336
| 1.60556
| 1.16375
| 2.7666
| 76.5
| -0.2166
| -0.0204
| 0.1962
| 1,052.0166
| 0.124335
| -400.714357
| -400.706445
| -400.705501
| -400.74668
| 30.684
|
O=C1CNC2CC12C#C
|
C#CC12CC1NCC2=O
| false
|
CCC12CC1CCC2C
|
O=C1CNC2CC12
| 121.139
| 32.6807
| -0.4494
| 2
| 1
|
14,755
| 10.58583
| 0.59076
| 0.56946
| 4.7361
| 74.17
| -0.265
| 0.0361
| 0.3011
| 1,903.3276
| 0.163838
| -365.077594
| -365.06785
| -365.066906
| -365.113334
| 32.803
|
CCOCCCC#N
|
CCOCCCC#N
| true
|
CCCCCCCC
| 113.16
| 31.34
| 1.32668
| 2
| 0
|
|
1,843
| 6.59864
| 2.09614
| 1.61117
| 5.8308
| 58.17
| -0.2205
| -0.0004
| 0.2201
| 720.0313
| 0.103848
| -340.687222
| -340.680857
| -340.679913
| -340.717088
| 24.108
|
NC1=CC(=O)NC1
|
NC1=CC(=O)NC1
| true
|
CC1CCC(C)C1
|
O=C1C=CCN1
| 98.105
| 25.2801
| -1.0412
| 2
| 2
|
65,986
| 2.4941
| 1.40344
| 1.33342
| 3.1079
| 76.75
| -0.2414
| 0.0249
| 0.2663
| 1,090.52
| 0.158695
| -419.167848
| -419.159145
| -419.158201
| -419.201229
| 32.778
|
CC1(COC1=N)N1CC1
|
CC1(N2CC2)COC1=N
| false
|
CC1CCC1(C)C1CC1
|
N=C1OCC1N1CC1
| 126.159
| 33.6567
| 0.06817
| 3
| 1
|
116,755
| 4.92812
| 0.64107
| 0.58587
| 3.3182
| 74.18
| -0.253
| -0.0292
| 0.2238
| 1,862.2297
| 0.143824
| -476.220213
| -476.209662
| -476.208718
| -476.258034
| 35.103
|
COC=NCC(=O)CO
|
COC=NCC(=O)CO
| true
|
CCCCCC(C)CC
| 131.131
| 32.4608
| -0.7775
| 4
| 1
|
|
42,509
| 3.58465
| 1.13749
| 0.97631
| 2.0011
| 78.42
| -0.2432
| -0.0388
| 0.2044
| 1,206.559
| 0.122841
| -400.69134
| -400.682902
| -400.681957
| -400.724798
| 31.33
|
O=C1C(CC11CN1)C#C
|
C#CC1CC2(CN2)C1=O
| false
|
CCC1CC2(CC2)C1C
|
O=C1CCC12CN2
| 121.139
| 32.6807
| -0.4494
| 2
| 1
|
11,643
| 3.26101
| 1.95533
| 1.53243
| 1.1219
| 76.47
| -0.2174
| 0.0296
| 0.247
| 884.3169
| 0.141306
| -326.613041
| -326.605575
| -326.604631
| -326.644379
| 29.341
|
CN1C2CC1(C2)C#C
|
C#CC12CC(C1)N2C
| false
|
CCC12CC(C1)C2C
|
C1C2CC1N2
| 107.156
| 32.349
| 0.4662
| 1
| 0
|
9,693
| 3.75962
| 1.28221
| 1.16271
| 1.7184
| 63.88
| -0.2579
| 0.0502
| 0.3081
| 1,078.3889
| 0.152038
| -422.046861
| -422.037542
| -422.036598
| -422.081406
| 33.299
|
OCC1CC1(O)CO
|
OCC1CC1(O)CO
| true
|
CCC1CC1(C)CC
|
C1CC1
| 118.132
| 27.2284
| -1.278
| 3
| 3
|
82,547
| 3.37896
| 1.27166
| 1.22852
| 1.2938
| 82.15
| -0.2205
| 0.0811
| 0.3016
| 1,144.5982
| 0.182928
| -387.065838
| -387.057573
| -387.056629
| -387.098761
| 32.87
|
CC1C2CC3(CC3)OC12
|
CC1C2CC3(CC3)OC12
| true
|
CC1C2CC3(CC3)CC12
|
C1C2CC3(CC3)OC12
| 124.183
| 34.109
| 1.5738
| 1
| 0
|
10,756
| 3.35227
| 1.36185
| 1.26545
| 1.3477
| 77.59
| -0.2629
| 0.0741
| 0.337
| 1,098.8445
| 0.198478
| -350.191069
| -350.181388
| -350.180444
| -350.224931
| 36.447
|
CC(C)(CO)C1CC1
|
CC(C)(CO)C1CC1
| true
|
CCC(C)(C)C1CC1
|
C1CC1
| 114.188
| 33.5908
| 1.4149
| 1
| 1
|
81,931
| 2.44873
| 1.69456
| 1.27382
| 0.9316
| 67.86
| -0.2413
| -0.0293
| 0.2119
| 1,006.8253
| 0.136316
| -458.969931
| -458.961785
| -458.960841
| -459.002449
| 31.349
|
OC1C2CC2C(=O)C1O
|
O=C1C(O)C(O)C2CC12
| false
|
CC1C(C)C2CC2C1C
|
O=C1CCC2CC12
| 128.127
| 28.6176
| -1.073
| 3
| 2
|
91,846
| 3.5281
| 1.17796
| 1.09434
| 2.0536
| 82.31
| -0.2334
| 0.0536
| 0.2869
| 1,169.865
| 0.159461
| -385.859098
| -385.850756
| -385.849812
| -385.891511
| 33.406
|
OC1CC2CC2(C1)C#C
|
C#CC12CC(O)CC1C2
| false
|
CCC12CC(C)CC1C2
|
C1CC2CC2C1
| 122.167
| 34.6138
| 0.7806
| 1
| 1
|
132,434
| 3.1924
| 1.37124
| 0.965
| 2.2725
| 73.88
| -0.216
| -0.0369
| 0.1791
| 1,142.2042
| 0.113714
| -458.143022
| -458.135224
| -458.13428
| -458.175541
| 29.13
|
CC1=NC=C(F)C(=N)N1
|
Cc1ncc(F)c(=N)[nH]1
| false
|
CC1CCC(C)C(C)C1
|
N=c1ccnc[nH]1
| 127.122
| 29.1374
| 0.33669
| 2
| 2
|
73,527
| 2.80553
| 1.83283
| 1.41115
| 1.2647
| 73.92
| -0.2147
| -0.0097
| 0.2051
| 945.0809
| 0.138242
| -418.017049
| -418.009661
| -418.008717
| -418.048395
| 29.677
|
OC12CCN=C1NC=C2
|
OC12C=CNC1=NCC2
| false
|
CC12CCCC1CCC2
|
C1=CC2CCN=C2N1
| 124.143
| 34.1445
| -0.3634
| 3
| 2
|
119,688
| 4.43905
| 1.01769
| 0.93801
| 0.9856
| 83.53
| -0.2377
| 0.0872
| 0.3249
| 1,339.8606
| 0.182837
| -387.02621
| -387.01778
| -387.016836
| -387.05967
| 32.209
|
COCC12CC3CC1C23
|
COCC12CC3CC1C32
| false
|
CCCC12CC3CC1C32
|
C1C2CC3C1C23
| 124.183
| 34.013
| 1.2888
| 1
| 0
|
74,075
| 2.67163
| 1.49911
| 1.10904
| 3.9481
| 83.27
| -0.2315
| -0.0425
| 0.189
| 1,150.4977
| 0.158718
| -385.928441
| -385.919755
| -385.918811
| -385.961418
| 33.043
|
CC1=CC(=O)C2(C)CC12
|
CC1=CC(=O)C2(C)CC12
| true
|
CC1CC(C)C2(C)CC12
|
O=C1C=CC2CC12
| 122.167
| 34.978
| 1.5416
| 1
| 0
|
6,303
| 3.70747
| 1.18043
| 1.02412
| 3.163
| 72.23
| -0.245
| 0.0258
| 0.2707
| 1,187.7433
| 0.139031
| -363.868168
| -363.858398
| -363.857454
| -363.904409
| 33.706
|
CC(NC(C)=O)C#C
|
C#CC(C)NC(C)=O
| false
|
CCC(C)CC(C)C
| 111.144
| 32.1117
| 0.1442
| 1
| 1
|
|
15,883
| 2.86159
| 1.86498
| 1.25328
| 3.0933
| 65.51
| -0.2618
| 0.0189
| 0.2807
| 973.6608
| 0.142287
| -401.000133
| -400.992065
| -400.991121
| -401.032671
| 29.678
|
CC1OC(=N)C1CO
|
CC1OC(=N)C1CO
| true
|
CCC1C(C)CC1C
|
N=C1CCO1
| 115.132
| 28.8495
| -0.00913
| 3
| 2
|
74,486
| 3.28255
| 1.24327
| 0.971
| 2.6354
| 77.99
| -0.2442
| -0.0518
| 0.1924
| 1,204.8446
| 0.134766
| -421.850522
| -421.842166
| -421.841222
| -421.883859
| 30.995
|
CC1=CC2(CO2)CC1=O
|
CC1=CC2(CO2)CC1=O
| true
|
CC1CC2(CC2)CC1C
|
O=C1C=CC2(CO2)C1
| 124.139
| 32.064
| 0.6745
| 2
| 0
|
87,548
| 2.63693
| 1.6195
| 1.20234
| 3.8944
| 70.87
| -0.2329
| -0.035
| 0.1979
| 1,039.2217
| 0.122383
| -437.813278
| -437.805271
| -437.804327
| -437.845918
| 29.785
|
CN1CC11C2OC2C1=O
|
CN1CC12C(=O)C1OC12
| false
|
CC1CC12C(C)C1CC12
|
O=C1C2OC2C12CN2
| 125.127
| 29.029
| -0.9793
| 3
| 0
|
92,873
| 2.32732
| 1.58486
| 1.156
| 3.6523
| 82.2
| -0.2131
| -0.0482
| 0.1649
| 1,137.4735
| 0.170905
| -403.169818
| -403.160922
| -403.159978
| -403.203082
| 33.731
|
CC1N(C)CC=CC1=O
|
CC1C(=O)C=CCN1C
| false
|
CC1CCCC(C)C1C
|
O=C1C=CCNC1
| 125.171
| 36.239
| 0.4456
| 2
| 0
|
21,873
| 7.17222
| 1.38568
| 1.16131
| 6.1473
| 55.04
| -0.2709
| -0.0424
| 0.2285
| 905.0196
| 0.062973
| -409.676885
| -409.670668
| -409.669724
| -409.707329
| 22.463
|
OC1=NC(=NN1)C#N
|
N#Cc1n[nH]c(O)n1
| false
|
CCC1CCC(C)C1
|
c1nc[nH]n1
| 110.076
| 22.7625
| -0.61802
| 4
| 2
|
65,363
| 3.15619
| 0.95914
| 0.93428
| 3.3605
| 82.11
| -0.2616
| 0.0306
| 0.2923
| 1,357.8593
| 0.159674
| -382.053091
| -382.044017
| -382.043073
| -382.087235
| 34.122
|
NC1(CC1C1CC1)C#N
|
N#CC1(N)CC1C1CC1
| false
|
CCC1(C)CC1C1CC1
|
C1CC1C1CC1
| 122.171
| 33.3624
| 0.63738
| 2
| 1
|
75,969
| 2.38884
| 1.97274
| 1.12725
| 2.8579
| 63.94
| -0.2639
| -0.0021
| 0.2619
| 1,014.5681
| 0.114274
| -491.140616
| -491.132772
| -491.131828
| -491.173389
| 28.372
|
CN1C(=N)OCOC1=O
|
CN1C(=N)OCOC1=O
| true
|
CC1CCCC(C)C1C
|
N=C1NC(=O)OCO1
| 130.103
| 27.9227
| -0.02273
| 4
| 1
|
32,609
| 2.80269
| 1.25275
| 0.92694
| 3.1896
| 71.3
| -0.1861
| 0.0431
| 0.2292
| 1,250.2778
| 0.13556
| -455.199351
| -455.190132
| -455.189188
| -455.233938
| 33.237
|
CCN1C=C(O)NC1=O
|
CCn1cc(O)[nH]c1=O
| false
|
CCC1CC(C)CC1C
|
O=c1[nH]cc[nH]1
| 128.131
| 32.3915
| -0.0981
| 3
| 2
|
93,013
| 2.80444
| 1.30869
| 0.98731
| 2.0678
| 85.16
| -0.2379
| 0.0132
| 0.251
| 1,255.1701
| 0.183297
| -387.096338
| -387.08796
| -387.087015
| -387.129029
| 33.247
|
CC1CC=CC2(CO2)C1
|
CC1CC=CC2(CO2)C1
| true
|
CC1CCCC2(CC2)C1
|
C1=CC2(CCC1)CO2
| 124.183
| 36.221
| 1.7415
| 1
| 0
|
93,041
| 2.77224
| 1.45241
| 1.10545
| 1.4337
| 75.21
| -0.2511
| -0.0047
| 0.2464
| 1,113.2036
| 0.160516
| -423.007484
| -422.999559
| -422.998615
| -423.039698
| 31.508
|
OC1CC=CC2OC2C1
|
OC1CC=CC2OC2C1
| true
|
CC1CCCC2CC2C1
|
C1=CC2OC2CCC1
| 126.155
| 33.0418
| 0.4647
| 2
| 1
|
109,372
| 2.56571
| 1.37299
| 0.92074
| 2.3242
| 72.39
| -0.235
| -0.0519
| 0.183
| 1,221.8255
| 0.135497
| -458.976921
| -458.968295
| -458.967351
| -459.010571
| 31.273
|
OCC1=CCOCC1=O
|
O=C1COCC=C1CO
| false
|
CCC1CCCCC1C
|
O=C1C=CCOC1
| 128.127
| 30.9948
| -0.4956
| 3
| 1
|
3,545
| 5.97513
| 2.93734
| 2.52108
| 2.971
| 53.61
| -0.2503
| -0.0161
| 0.2343
| 547.1379
| 0.091679
| -323.329494
| -323.324515
| -323.323571
| -323.358079
| 19.286
|
O=C1C2C3CC1N23
|
O=C1C2CC3C1N23
| false
|
CC1C2CC3C1C23
|
O=C1C2CC3C1N23
| 95.101
| 22.827
| -0.6058
| 2
| 0
|
100,374
| 2.10647
| 1.1894
| 1.04802
| 3.6646
| 83.54
| -0.2597
| 0.0213
| 0.281
| 1,302.9622
| 0.166755
| -403.112598
| -403.101895
| -403.100951
| -403.148361
| 38.69
|
CCC(C)(OC=N)C#C
|
C#CC(C)(CC)OC=N
| false
|
CCCC(C)(CC)CC
| 125.171
| 37.3977
| 1.41197
| 2
| 1
|
|
37,912
| 2.65134
| 2.03781
| 1.45747
| 2.3831
| 74.99
| -0.2318
| 0.0336
| 0.2654
| 925.6617
| 0.150904
| -401.92021
| -401.913305
| -401.91236
| -401.952037
| 27.538
|
C1C2C3CN=COC1C23
|
C1=NCC2C3CC(O1)C23
| false
|
C1CCC2C3CC(C1)C23
|
C1=NCC2C3CC(O1)C23
| 123.155
| 33.319
| 0.6794
| 2
| 0
|
11,900
| 4.67811
| 1.60372
| 1.34395
| 1.3577
| 69.73
| -0.2297
| 0.031
| 0.2607
| 952.0884
| 0.14226
| -363.875341
| -363.867825
| -363.86688
| -363.907355
| 28.174
|
CC1=NCC2(CC2)O1
|
CC1=NCC2(CC2)O1
| true
|
CC1CCC2(CC2)C1
|
C1=NCC2(CC2)O1
| 111.144
| 31.026
| 0.9676
| 2
| 0
|
47,064
| 3.06622
| 1.52998
| 1.26606
| 4.7935
| 71.04
| -0.2531
| 0.0463
| 0.2994
| 1,025.7895
| 0.150957
| -439.125919
| -439.11855
| -439.117606
| -439.158137
| 28.654
|
O=C1NCC2CCC2O1
|
O=C1NCC2CCC2O1
| true
|
CC1CCC2CCC2C1
|
O=C1NCC2CCC2O1
| 127.143
| 30.9957
| 0.5048
| 2
| 1
|
61,326
| 5.56721
| 0.56953
| 0.54357
| 2.0121
| 92.44
| -0.247
| -0.0347
| 0.2124
| 1,952.4377
| 0.131849
| -384.649594
| -384.63937
| -384.638426
| -384.686069
| 35.602
|
CC(CC#CC#C)C=O
|
C#CC#CCC(C)C=O
| false
|
CCCCCC(C)CC
| 120.151
| 36.454
| 0.8481
| 1
| 0
|
|
106,952
| 4.1877
| 1.11217
| 0.99779
| 1.6186
| 70.17
| -0.2618
| 0.0066
| 0.2684
| 1,183.2584
| 0.137695
| -455.129952
| -455.121917
| -455.120973
| -455.162946
| 30.173
|
OCC12COC(=N)C1N2
|
N=C1OCC2(CO)NC12
| false
|
CCC12CCC(C)C1C2
|
N=C1OCC2NC12
| 128.131
| 30.4192
| -1.30323
| 4
| 3
|
11,435
| 4.45349
| 1.36121
| 1.22722
| 0.8968
| 60.38
| -0.2537
| -0.0331
| 0.2206
| 987.1386
| 0.13013
| -420.892079
| -420.884429
| -420.883484
| -420.924629
| 27.956
|
OCC1CC(=O)CO1
|
O=C1COC(CO)C1
| false
|
CCC1CCC(C)C1
|
O=C1CCOC1
| 116.116
| 26.4498
| -0.6633
| 3
| 1
|
13,893
| 2.54273
| 1.58709
| 1.18639
| 0.1405
| 85.27
| -0.2569
| 0.0766
| 0.3335
| 1,169.9625
| 0.221631
| -314.271967
| -314.261684
| -314.260739
| -314.306613
| 38.011
|
CC(C)C1C(C)C1C
|
CC(C)C1C(C)C1C
| true
|
CC(C)C1C(C)C1C
|
C1CC1
| 112.216
| 36.656
| 2.5444
| 0
| 0
|
73,274
| 2.27951
| 1.77674
| 1.35572
| 1.7945
| 77.8
| -0.2427
| 0.0762
| 0.3189
| 1,058.4087
| 0.183632
| -424.222351
| -424.214128
| -424.213184
| -424.254791
| 32.419
|
CC12COC1CCCO2
|
CC12COC1CCCO2
| true
|
CC12CCCCC1CC2
|
C1COC2COC2C1
| 128.171
| 33.331
| 0.9543
| 2
| 0
|
15,600
| 2.45629
| 2.25378
| 1.54995
| 3.1229
| 67.35
| -0.2367
| -0.0265
| 0.2102
| 897.1507
| 0.153522
| -384.954483
| -384.946382
| -384.945438
| -384.987323
| 29.217
|
CC1CCOC1C=O
|
CC1CCOC1C=O
| true
|
CCC1CCCC1C
|
C1CCOC1
| 114.144
| 29.585
| 0.6103
| 2
| 0
|
107,558
| 2.07548
| 1.61547
| 1.22738
| 1.5824
| 87.55
| -0.2226
| 0.0263
| 0.249
| 1,171.8542
| 0.194446
| -367.211069
| -367.201917
| -367.200973
| -367.244514
| 35.353
|
CCC12NC1CC=C2C
|
CCC12NC1CC=C2C
| true
|
CCC12CC1CCC2C
|
C1=CC2NC2C1
| 123.199
| 38.3197
| 1.457
| 1
| 1
|
32,871
| 5.46348
| 0.77387
| 0.71909
| 1.1661
| 81.58
| -0.2163
| 0.0157
| 0.232
| 1,633.2385
| 0.158185
| -423.047596
| -423.038179
| -423.037234
| -423.082769
| 33.237
|
COCC1=CC(C)=CO1
|
COCc1cc(C)co1
| false
|
CCCC1CCC(C)C1
|
c1ccoc1
| 126.155
| 34.158
| 1.73442
| 2
| 0
|
130,917
| 2.78037
| 1.33073
| 0.89999
| 2.3183
| 60.16
| -0.2966
| -0.1144
| 0.1822
| 1,144.403
| 0.063785
| -488.635856
| -488.628271
| -488.627327
| -488.669114
| 25.282
|
O=CC1=NON=C1C=O
|
O=Cc1nonc1C=O
| false
|
CCC1CCCC1CC
|
c1cnon1
| 126.071
| 25.073
| -0.3054
| 5
| 0
|
60,365
| 2.85248
| 0.8277
| 0.67021
| 4.4192
| 76.69
| -0.2773
| 0.0161
| 0.2935
| 1,671.1355
| 0.16772
| -440.29063
| -440.279825
| -440.278881
| -440.327368
| 37.918
|
CC(O)COC(C)C#N
|
CC(O)COC(C)C#N
| true
|
CCC(C)CCC(C)C
| 129.159
| 32.7078
| 0.29588
| 3
| 1
|
|
14,086
| 3.67819
| 1.66864
| 1.39319
| 3.2303
| 62.95
| -0.2453
| 0.0316
| 0.2769
| 898.1231
| 0.1185
| -399.795286
| -399.787557
| -399.786612
| -399.827435
| 28.114
|
OC1CC11CNC1=O
|
O=C1NCC12CC2O
| false
|
CC1CCC12CC2C
|
O=C1NCC12CC2
| 113.116
| 26.0665
| -1.1328
| 2
| 2
|
45,812
| 2.95405
| 1.62529
| 1.11648
| 1.6325
| 72.42
| -0.2395
| -0.0012
| 0.2383
| 1,040.4173
| 0.128206
| -434.097425
| -434.090227
| -434.089283
| -434.129271
| 28.013
|
O=C1NC=NC2CC2N1
|
O=C1NC=NC2CC2N1
| true
|
CC1CCCC2CC2C1
|
O=C1NC=NC2CC2N1
| 125.131
| 32.3524
| -0.5316
| 2
| 2
|
41,609
| 3.62133
| 1.20884
| 1.09786
| 0.1315
| 89
| -0.2441
| 0.0891
| 0.3332
| 1,226.1825
| 0.208705
| -351.143497
| -351.135539
| -351.134594
| -351.176183
| 32.399
|
C1CC2C1C21CCCC1
|
C1CCC2(C1)C1CCC12
| false
|
C1CCC2(C1)C1CCC12
|
C1CCC2(C1)C1CCC12
| 122.211
| 37.115
| 2.5866
| 0
| 0
|
29,826
| 3.30013
| 1.39847
| 0.98825
| 2.8309
| 73.6
| -0.2053
| -0.062
| 0.1433
| 1,120.7213
| 0.113458
| -454.003746
| -453.995794
| -453.99485
| -454.036525
| 29.463
|
CN1C=C(O)N=CC1=O
|
Cn1cc(O)ncc1=O
| false
|
CC1CCC(C)C(C)C1
|
O=c1cncc[nH]1
| 126.115
| 31.1428
| -0.5141
| 4
| 1
|
81,229
| 2.57134
| 1.85032
| 1.44147
| 2.0399
| 74.8
| -0.2461
| 0.0617
| 0.3078
| 963.5994
| 0.161251
| -422.951372
| -422.944254
| -422.943309
| -422.982401
| 29.694
|
OC1C2CC11COC1C2
|
OC1C2CC3OCC31C2
| false
|
CC1C2CC3CCC31C2
|
C1C2CC3(COC13)C2
| 126.155
| 30.9038
| 0.1561
| 2
| 1
|
9,977
| 3.11218
| 1.42813
| 1.02245
| 4.9938
| 65.37
| -0.2703
| -0.0521
| 0.2183
| 1,065.1787
| 0.092473
| -361.444055
| -361.435537
| -361.434592
| -361.478065
| 28.84
|
O=CC(CC#N)C#C
|
C#CC(C=O)CC#N
| false
|
CCCC(CC)CC
| 107.112
| 28.617
| 0.34838
| 2
| 0
|
|
92,849
| 2.89183
| 1.47991
| 1.05503
| 0.0681
| 93.65
| -0.1947
| 0.0018
| 0.1965
| 1,195.9498
| 0.184673
| -349.992705
| -349.984469
| -349.983525
| -350.026092
| 32.004
|
CC1CC=C2CCC=C12
|
CC1CC=C2CCC=C21
| false
|
CC1CCC2CCCC12
|
C1=C2CCC=C2CC1
| 120.195
| 39.181
| 2.6728
| 0
| 0
|
51,069
| 3.85224
| 1.11183
| 1.05933
| 2.8471
| 76.07
| -0.2327
| -0.0235
| 0.2092
| 1,180.3566
| 0.14764
| -401.877692
| -401.869864
| -401.86892
| -401.911056
| 29.373
|
O=CCC12C3CN1CC23
|
O=CCC12C3CN1CC32
| false
|
CCCC12C3CC1C2C3
|
C1C2C3CN1C23
| 123.155
| 31.965
| -0.1106
| 2
| 0
|
104,986
| 2.39533
| 1.27646
| 1.10752
| 1.8349
| 80.68
| -0.2573
| 0.0781
| 0.3354
| 1,265.3915
| 0.202914
| -425.419834
| -425.409428
| -425.408484
| -425.454455
| 40.039
|
CCC1(CO1)C(C)(C)O
|
CCC1(C(C)(C)O)CO1
| false
|
CCC1(C(C)(C)C)CC1
|
C1CO1
| 130.187
| 35.2718
| 0.9363
| 2
| 1
|
91,179
| 2.27992
| 1.76027
| 1.5489
| 1.2391
| 70.5
| -0.2532
| 0.0105
| 0.2638
| 971.114
| 0.148151
| -439.092329
| -439.084364
| -439.083419
| -439.124653
| 30.981
|
CC12OC=NC1CC2O
|
CC12OC=NC1CC2O
| true
|
CC1CC2CCCC12C
|
C1=NC2CCC2O1
| 127.143
| 32.3938
| -0.0632
| 3
| 1
|
129,064
| 3.67567
| 1.23073
| 0.92201
| 3.6316
| 86.12
| -0.2123
| -0.0496
| 0.1627
| 1,180.2457
| 0.102374
| -395.702435
| -395.694832
| -395.693888
| -395.73456
| 28.972
|
N=C1C=NNC(=C1)C#C
|
C#Cc1cc(=N)cn[nH]1
| false
|
CCC1CCCC(C)C1
|
N=c1cc[nH]nc1
| 119.127
| 32.3774
| -0.12953
| 2
| 2
|
83,388
| 2.737
| 1.73041
| 1.57297
| 2.7311
| 74.8
| -0.2225
| 0.0653
| 0.2878
| 950.452
| 0.160731
| -422.948863
| -422.941644
| -422.940699
| -422.979924
| 30.105
|
OC1C2COC11CCC21
|
OC1C2COC13CCC23
| false
|
CC1C2CCC13CCC23
|
C1OC23CCC2C1C3
| 126.155
| 30.9038
| 0.1561
| 2
| 1
|
12,066
| 3.96717
| 1.67264
| 1.49897
| 2.3566
| 66.98
| -0.2392
| 0.0751
| 0.3143
| 905.952
| 0.152905
| -384.896855
| -384.889057
| -384.888113
| -384.928529
| 30.279
|
CC1(CO)OC2CC12
|
CC1(CO)OC2CC21
| false
|
CCC1(C)CC2CC21
|
C1OC2CC12
| 114.144
| 28.4708
| 0.1561
| 2
| 1
|
28,373
| 3.18091
| 1.4336
| 0.99508
| 4.1825
| 81.92
| -0.1986
| -0.0428
| 0.1558
| 1,147.501
| 0.124638
| -434.102561
| -434.094242
| -434.093298
| -434.135274
| 31.595
|
CC1=NC=C(N)OC1=N
|
Cc1ncc(N)oc1=N
| false
|
CC1CCC(C)C(C)C1
|
N=c1cncco1
| 125.131
| 31.5071
| 0.04469
| 4
| 2
|
64,820
| 3.54148
| 1.05222
| 1.0048
| 2.6805
| 72.18
| -0.2427
| -0.031
| 0.2117
| 1,229.826
| 0.145798
| -439.057653
| -439.048883
| -439.047939
| -439.091625
| 33.09
|
OC1(CC(=O)C1)C1CN1
|
O=C1CC(O)(C2CN2)C1
| false
|
CC1CC(C)(C2CC2)C1
|
O=C1CC(C2CN2)C1
| 127.143
| 30.9815
| -0.9478
| 3
| 2
|
82,162
| 2.74008
| 1.65231
| 1.30441
| 1.0894
| 77.73
| -0.2256
| 0.0598
| 0.2854
| 1,043.8723
| 0.171347
| -403.105365
| -403.097217
| -403.096272
| -403.13745
| 32.901
|
CC12CC1C(O)C1CN21
|
CC12CC1C(O)C1CN12
| false
|
CC1C2CC2C2(C)CC12
|
C1C2CC2N2CC12
| 125.171
| 33.0128
| -0.1763
| 2
| 1
|
8,482
| 2.88242
| 1.83958
| 1.43418
| 0.3167
| 82.66
| -0.2341
| 0.084
| 0.3181
| 1,014.2781
| 0.199299
| -313.060515
| -313.051594
| -313.05065
| -313.093035
| 34.527
|
CC1CC2(C)CC12C
|
CC1CC2(C)CC12C
| true
|
CC1CC2(C)CC12C
|
C1CC2CC12
| 110.2
| 34.612
| 2.4425
| 0
| 0
|
24,537
| 4.09686
| 1.76509
| 1.23361
| 3.9762
| 73.68
| -0.2501
| -0.0703
| 0.1797
| 904.3388
| 0.09536
| -411.859812
| -411.854177
| -411.853233
| -411.889768
| 22.372
|
N1C=NC=C2N=CN=C12
|
c1nc2cnc[nH]c-2n1
| false
|
C1CCC2CCCC2C1
|
c1nc2cnc[nH]c-2n1
| 120.115
| 30.7997
| 0.3045
| 3
| 1
|
103,177
| 1.81419
| 1.46809
| 1.11483
| 1.286
| 88.61
| -0.2468
| 0.0719
| 0.3187
| 1,308.0419
| 0.226834
| -389.494787
| -389.484004
| -389.48306
| -389.529618
| 41.311
|
CCC1(O)C(C)CC1C
|
CCC1(O)C(C)CC1C
| true
|
CCC1(C)C(C)CC1C
|
C1CCC1
| 128.215
| 38.1858
| 1.8034
| 1
| 1
|
115,773
| 3.15377
| 0.89686
| 0.76912
| 3.4224
| 80.44
| -0.2449
| -0.0166
| 0.2283
| 1,525.5384
| 0.180346
| -424.21459
| -424.204608
| -424.203664
| -424.25104
| 35.025
|
COC1CCC1CC=O
|
COC1CCC1CC=O
| true
|
CCCC1CCC1CC
|
C1CCC1
| 128.171
| 34.202
| 1.0004
| 2
| 0
|
130,157
| 5.68912
| 1.01156
| 0.85962
| 3.6858
| 72.23
| -0.1987
| -0.0051
| 0.1936
| 1,270.4249
| 0.11657
| -446.346314
| -446.338435
| -446.337491
| -446.3787
| 29.672
|
NC1=NNC(NC=N)=N1
|
N=CNc1nc(N)n[nH]1
| false
|
CCCC1CCC(C)C1
|
c1nc[nH]n1
| 126.123
| 33.2015
| -0.59413
| 4
| 4
|
117,028
| 4.48149
| 0.81535
| 0.69585
| 4.5926
| 65.9
| -0.2839
| -0.1359
| 0.148
| 1,524.1336
| 0.096857
| -473.82284
| -473.813146
| -473.812202
| -473.858849
| 31.655
|
COCC(=O)C(=O)C#N
|
COCC(=O)C(=O)C#N
| true
|
CCCC(C)C(C)CC
| 127.099
| 27.503
| -0.70542
| 4
| 0
|
|
8,152
| 3.72941
| 1.75196
| 1.5894
| 1.3598
| 70.83
| -0.2195
| 0.0711
| 0.2905
| 899.1962
| 0.166264
| -365.05008
| -365.042415
| -365.041471
| -365.081408
| 30.313
|
CC12CN1CC(O)C2
|
CC12CC(O)CN1C2
| false
|
CC1CC2CC2(C)C1
|
C1CC2CN2C1
| 113.16
| 30.6018
| -0.1747
| 2
| 1
|
56,312
| 4.36358
| 0.64799
| 0.60887
| 2.5366
| 75.6
| -0.2583
| 0.0223
| 0.2807
| 1,824.5506
| 0.158053
| -456.379631
| -456.369419
| -456.368475
| -456.416804
| 35.01
|
CC(=N)OCCNC=O
|
CC(=N)OCCNC=O
| true
|
CCCCCCC(C)C
| 130.147
| 33.4194
| -0.25383
| 3
| 2
|
|
119,630
| 4.0108
| 0.88556
| 0.81318
| 2.011
| 81.51
| -0.2373
| 0.0729
| 0.3102
| 1,481.0835
| 0.196017
| -404.338908
| -404.329888
| -404.328944
| -404.372985
| 34.444
|
OCCC12CCCC1N2
|
OCCC12CCCC1N2
| true
|
CCCC12CCCC1C2
|
C1CC2NC2C1
| 127.187
| 35.2085
| 0.2633
| 2
| 2
|
49,190
| 3.45319
| 1.35014
| 1.23458
| 3.2865
| 74.94
| -0.2543
| -0.0647
| 0.1896
| 1,045.8139
| 0.137982
| -421.840894
| -421.833823
| -421.832879
| -421.872635
| 27.581
|
O=CC1=CC2CCC1O2
|
O=CC1=CC2CCC1O2
| true
|
CCC1CC2CCC1C2
|
C1=CC2CCC1O2
| 124.139
| 32.042
| 0.6729
| 2
| 0
|
53,896
| 3.10902
| 0.66362
| 0.64104
| 2.1985
| 74.95
| -0.1857
| 0.0164
| 0.2021
| 1,727.4754
| 0.108729
| -453.981069
| -453.970075
| -453.969131
| -454.020131
| 36.719
|
NC(=[NH2+])C(C#C)C([O-])=O
|
C#CC(C(N)=[NH2+])C(=O)[O-]
| false
|
CCC(C(C)C)C(C)C
| 126.115
| 28.4498
| -3.898
| 2
| 2
|
|
75,503
| 2.59362
| 1.44418
| 1.00824
| 1.8211
| 83.81
| -0.2317
| 0.0239
| 0.2555
| 1,222.9442
| 0.183923
| -387.088544
| -387.080267
| -387.079323
| -387.121101
| 32.846
|
CC1=CCCC2OC2C1
|
CC1=CCCC2OC2C1
| true
|
CC1CCCC2CC2C1
|
C1=CCC2OC2CC1
| 124.183
| 36.269
| 1.884
| 1
| 0
|
83,959
| 2.37591
| 1.74613
| 1.47585
| 2.6706
| 62.64
| -0.2407
| 0.0513
| 0.2921
| 952.2396
| 0.136431
| -496.055959
| -496.048071
| -496.047127
| -496.088085
| 30.48
|
OC1C2OCOC1C2O
|
OC1C2OCOC1C2O
| true
|
CC1C2CCCC1C2C
|
C1OC2CC(C2)O1
| 132.115
| 26.6266
| -1.5367
| 4
| 2
|
121,857
| 4.18819
| 0.52571
| 0.48266
| 1.8556
| 92.56
| -0.2473
| 0.0415
| 0.2888
| 2,359.7068
| 0.202336
| -388.274807
| -388.262787
| -388.261843
| -388.314567
| 41.061
|
CCCCC(O)C#CC
|
CC#CC(O)CCCC
| false
|
CCCCC(C)CCC
| 126.199
| 38.9818
| 1.5608
| 1
| 1
|
|
68,222
| 2.9993
| 1.56162
| 1.33609
| 0.1519
| 88.06
| -0.2505
| 0.0836
| 0.3341
| 1,079.5061
| 0.208733
| -351.149432
| -351.141789
| -351.140844
| -351.180727
| 32.871
|
CC12CC(C1)C1CC1C2
|
CC12CC3CC3C(C1)C2
| false
|
CC12CC3CC3C(C1)C2
|
C1C2CC1C1CC1C2
| 122.211
| 37.045
| 2.4425
| 0
| 0
|
62,178
| 4.90936
| 0.56817
| 0.52474
| 3.5394
| 86.48
| -0.2693
| 0.0322
| 0.3015
| 2,024.6716
| 0.168631
| -366.004451
| -365.993895
| -365.992951
| -366.041011
| 37.378
|
CC(CCCC#N)C#C
|
C#CC(C)CCCC#N
| false
|
CCCCCC(C)CC
| 121.183
| 37.461
| 1.94958
| 1
| 0
|
|
2
| 293.60975
| 293.54111
| 191.39397
| 1.6256
| 9.46
| -0.257
| 0.0829
| 0.3399
| 26.1563
| 0.034358
| -56.525887
| -56.523026
| -56.522082
| -56.544961
| 6.316
|
N
|
N
| true
|
C
| 17.031
| 5.0221
| 0.162
| 1
| 1
|
|
69,712
| 4.00275
| 1.36712
| 1.25548
| 5.8037
| 68.27
| -0.2408
| 0.0125
| 0.2532
| 1,016.3835
| 0.124481
| -437.850907
| -437.843619
| -437.842675
| -437.88251
| 28.411
|
CC12NC1C1C2OC1=O
|
CC12NC1C1C(=O)OC12
| false
|
CC1CC2C1C1CC21C
|
O=C1OC2C3NC3C12
| 125.127
| 28.6987
| -0.7279
| 3
| 1
|
103,943
| 3.0521
| 1.11503
| 1.00105
| 1.4475
| 86.32
| -0.2214
| 0.0814
| 0.3028
| 1,342.0528
| 0.203763
| -388.274299
| -388.264573
| -388.263629
| -388.308801
| 37.559
|
CCC1(C)CC2(CC2)O1
|
CCC1(C)CC2(CC2)O1
| true
|
CCC1(C)CC2(CC2)C1
|
C1CC2(CC2)O1
| 126.199
| 36.363
| 2.108
| 1
| 0
|
10,107
| 3.19059
| 1.23929
| 0.93019
| 2.821
| 63.09
| -0.2654
| -0.0421
| 0.2233
| 1,181.2115
| 0.115779
| -399.802765
| -399.793704
| -399.79276
| -399.837691
| 29.912
|
COC(CC=O)C#N
|
COC(C#N)CC=O
| false
|
CCCC(CC)CC
| 113.116
| 27.091
| 0.11398
| 3
| 0
|
|
42,879
| 2.39867
| 1.83771
| 1.59212
| 2.7819
| 69.33
| -0.2473
| -0.0413
| 0.206
| 913.953
| 0.126015
| -437.889039
| -437.882004
| -437.88106
| -437.920488
| 27.306
|
O=C1C2CC1OC=NC2
|
O=C1C2CN=COC1C2
| false
|
CC1C2CCCCC1C2
|
O=C1C2CN=COC1C2
| 125.127
| 31.346
| 0.0025
| 3
| 0
|
13,012
| 2.69687
| 2.49735
| 1.67095
| 1.7753
| 71.74
| -0.242
| 0.0031
| 0.2452
| 851.0804
| 0.15332
| -347.803273
| -347.795644
| -347.7947
| -347.834633
| 29.613
|
CC1C=CC2OC12C
|
CC1C=CC2OC12C
| true
|
CC1CCC2CC12C
|
C1=CC2OC2C1
| 110.156
| 31.582
| 1.3498
| 1
| 0
|
121,973
| 6.35457
| 0.54647
| 0.52248
| 4.4231
| 77.54
| -0.2619
| 0.0267
| 0.2886
| 2,068.6956
| 0.168299
| -440.286154
| -440.275324
| -440.27438
| -440.323277
| 37.036
|
COCCC(O)CC#N
|
COCCC(O)CC#N
| true
|
CCCCC(C)CCC
| 129.159
| 32.7298
| 0.29748
| 3
| 1
|
|
83,525
| 2.76797
| 1.73913
| 1.59292
| 1.4033
| 72.32
| -0.2511
| 0.0716
| 0.3227
| 930.5319
| 0.16235
| -423.016191
| -423.009247
| -423.008303
| -423.047024
| 29.162
|
OC1C2CCC1C1OC21
|
OC1C2CCC1C1OC21
| true
|
CC1C2CCC1C1CC21
|
C1CC2CC1C1OC21
| 126.155
| 30.8818
| 0.1545
| 2
| 1
|
104,798
| 2.66471
| 1.34648
| 1.11626
| 2.5256
| 74.67
| -0.2319
| 0.0613
| 0.2931
| 1,153.3836
| 0.171216
| -440.224793
| -440.215932
| -440.214988
| -440.258071
| 34.196
|
OCC1(CO)CC2NC12
|
OCC1(CO)CC2NC21
| false
|
CCC1(CC)CC2CC21
|
C1CC2NC12
| 129.159
| 31.9333
| -1.2985
| 3
| 3
|
126,836
| 5.08857
| 0.9331
| 0.83627
| 5.7064
| 70.98
| -0.2685
| -0.0693
| 0.1991
| 1,347.237
| 0.11272
| -450.123622
| -450.115348
| -450.114404
| -450.157825
| 28.359
|
CCN1N=NC(C=O)=N1
|
CCn1nnc(C=O)n1
| false
|
CCC1CCC(CC)C1
|
c1nn[nH]n1
| 126.119
| 28.8785
| -0.4945
| 5
| 0
|
6,317
| 3.52972
| 1.19128
| 1.00925
| 2.3576
| 65.39
| -0.2511
| -0.0203
| 0.2308
| 1,166.5127
| 0.139562
| -401.052176
| -401.042738
| -401.041794
| -401.087424
| 32.578
|
CC(CC(N)=O)C=O
|
CC(C=O)CC(N)=O
| false
|
CCC(C)CC(C)C
| 115.132
| 29.0394
| -0.3032
| 2
| 1
|
|
117,349
| 3.68666
| 0.77314
| 0.72162
| 1.7988
| 79.9
| -0.2227
| 0.0177
| 0.2405
| 1,699.6055
| 0.191688
| -441.520498
| -441.509404
| -441.508459
| -441.557777
| 38.875
|
CNCC(=O)OC(C)C
|
CNCC(=O)OC(C)C
| true
|
CCCC(C)CC(C)C
| 131.175
| 35.1547
| 0.1574
| 3
| 1
|
|
11,090
| 8.94707
| 1.07578
| 1.03
| 4.2337
| 65.6
| -0.2812
| -0.0207
| 0.2605
| 1,075.0305
| 0.094406
| -361.411687
| -361.404152
| -361.403208
| -361.444323
| 26.612
|
C#CC1CC(O1)C#N
|
C#CC1CC(C#N)O1
| false
|
CCC1CC(CC)C1
|
C1COC1
| 107.112
| 27.724
| 0.30068
| 2
| 0
|
34,045
| 3.20334
| 1.37024
| 1.17828
| 2.5473
| 69.24
| -0.2764
| 0.0189
| 0.2953
| 1,047.5745
| 0.125997
| -437.878468
| -437.871038
| -437.870094
| -437.910428
| 28.333
|
N#CC12CC1OCOC2
|
N#CC12COCOC1C2
| false
|
CCC12CCCCC1C2
|
C1OCC2CC2O1
| 125.127
| 28.355
| 0.27298
| 3
| 0
|
131,347
| 4.39245
| 1.124
| 0.96158
| 3.3484
| 67.89
| -0.2288
| 0.0145
| 0.2433
| 1,181.4969
| 0.115013
| -450.122771
| -450.115219
| -450.114275
| -450.156212
| 27.998
|
OC1=NNC(=N1)N1CC1
|
Oc1n[nH]c(N2CC2)n1
| false
|
CC1CCC(C2CC2)C1
|
c1n[nH]c(N2CC2)n1
| 126.119
| 30.2605
| -0.6697
| 4
| 2
|
92,319
| 2.40184
| 1.87735
| 1.23583
| 1.9128
| 67.04
| -0.2553
| -0.046
| 0.2093
| 997.926
| 0.135855
| -458.964421
| -458.956614
| -458.95567
| -458.997063
| 29.761
|
OC1CC2OCC(=O)C12
|
O=C1COC2CC(O)C12
| false
|
CC1CCC2CC(C)C12
|
O=C1COC2CCC12
| 128.127
| 28.8608
| -0.6649
| 3
| 1
|
9,502
| 2.8542
| 1.67364
| 1.52261
| 2.6441
| 68.41
| -0.2427
| -0.0196
| 0.2231
| 938.9454
| 0.151438
| -384.940037
| -384.931179
| -384.930234
| -384.973485
| 31.934
|
CC1(CCC1O)C=O
|
CC1(C=O)CCC1O
| false
|
CCC1(C)CCC1C
|
C1CCC1
| 114.144
| 29.4118
| 0.3463
| 2
| 1
|
100,296
| 1.82098
| 1.3939
| 1.08509
| 2.1895
| 84.65
| -0.2502
| 0.0715
| 0.3217
| 1,328.4894
| 0.22553
| -426.626254
| -426.614598
| -426.613653
| -426.662622
| 43.185
|
CCC(C)(OC)C(C)O
|
CCC(C)(OC)C(C)O
| true
|
CCC(C)(CC)C(C)C
| 132.203
| 37.3858
| 1.1823
| 2
| 1
|
|
84,143
| 2.59493
| 1.43598
| 1.06499
| 2.8133
| 70.53
| -0.2434
| 0.0034
| 0.2468
| 1,126.6962
| 0.125168
| -434.104399
| -434.095883
| -434.094939
| -434.137909
| 31.372
|
CC1N=C(N)OC1C#N
|
CC1N=C(N)OC1C#N
| true
|
CCC1CC(C)CC1C
|
C1=NCCO1
| 125.131
| 31.5704
| -0.38802
| 4
| 1
|
113,615
| 3.78276
| 0.67922
| 0.60479
| 3.6675
| 89.16
| -0.2463
| -0.0636
| 0.1827
| 1,815.2007
| 0.145151
| -401.895984
| -401.886149
| -401.885205
| -401.932172
| 33.879
|
CCN1CC1C#CC=O
|
CCN1CC1C#CC=O
| true
|
CCCCC1CC1CC
|
C1CN1
| 123.155
| 34.875
| -0.1072
| 2
| 0
|
36,003
| 2.07331
| 1.35986
| 0.85939
| 5.133
| 75.07
| -0.2773
| 0.0171
| 0.2944
| 1,285.4875
| 0.122023
| -400.699154
| -400.689959
| -400.689014
| -400.73408
| 32.496
|
C#CC(CC#N)C1CO1
|
C#CC(CC#N)C1CO1
| true
|
CCCC(CC)C1CC1
|
C1CO1
| 121.139
| 32.293
| 0.54828
| 2
| 0
|
35,018
| 3.07006
| 1.29334
| 1.09606
| 1.5697
| 84.25
| -0.2329
| 0.0073
| 0.2402
| 1,127.4958
| 0.122427
| -363.495053
| -363.486731
| -363.485787
| -363.527683
| 32.157
|
C#CC1N2CCC12C#C
|
C#CC1N2CCC12C#C
| true
|
CCC1C2CCC12CC
|
C1CN2CC12
| 117.151
| 35.508
| 0.0795
| 1
| 0
|
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