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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
111,987
| 4.00236
| 1.05913
| 0.93663
| 1.5378
| 87.98
| -0.2258
| 0.0169
| 0.2427
| 1,359.485
| 0.194545
| -367.20502
| -367.195943
| -367.194999
| -367.238561
| 35.183
|
CCC1C=CC2(C)NC12
|
CCC1C=CC2(C)NC12
| true
|
CCC1CCC2(C)CC12
|
C1=CC2NC2C1
| 123.199
| 38.2497
| 1.3129
| 1
| 1
|
24,399
| 3.55547
| 1.5486
| 1.10777
| 2.1671
| 86.24
| -0.1782
| 0.0094
| 0.1875
| 1,075.2927
| 0.151864
| -364.87199
| -364.864968
| -364.864024
| -364.903123
| 28.793
|
C1CC2=C(C=CN2)C=C1
|
C1=Cc2cc[nH]c2CC1
| false
|
C1CCC2CCCC2C1
|
C1=Cc2cc[nH]c2CC1
| 119.167
| 38.1477
| 1.9741
| 0
| 1
|
124,765
| 4.34194
| 0.93806
| 0.91352
| 1.2882
| 67.66
| -0.2546
| -0.009
| 0.2456
| 1,304.6793
| 0.123514
| -475.019806
| -475.011201
| -475.010257
| -475.05358
| 31.681
|
CC(O)C1=CC(O)=NO1
|
CC(O)c1cc(O)no1
| false
|
CC1CCC(C(C)C)C1
|
c1cnoc1
| 129.115
| 28.8016
| 0.4335
| 4
| 2
|
11,852
| 6.8534
| 1.17146
| 1.09191
| 3.598
| 64.18
| -0.2492
| 0.0157
| 0.2649
| 1,051.4964
| 0.118253
| -399.777699
| -399.770271
| -399.769327
| -399.810333
| 26.308
|
O=CN1CC2(CO2)C1
|
O=CN1CC2(CO2)C1
| true
|
CCC1CC2(CC2)C1
|
C1NCC12CO2
| 113.116
| 26.32
| -0.7726
| 2
| 0
|
39,939
| 2.92917
| 1.58982
| 1.21509
| 2.3615
| 81.99
| -0.2252
| 0.0247
| 0.2499
| 1,061.62
| 0.162352
| -382.030358
| -382.022998
| -382.022054
| -382.062105
| 29.919
|
C1NC11C=CCC2NC12
|
C1=CC2(CN2)C2NC2C1
| false
|
C1CC2CC2C2(C1)CC2
|
C1=CC2(CN2)C2NC2C1
| 122.171
| 35.2024
| -0.3713
| 2
| 2
|
13,710
| 3.58873
| 1.20761
| 1.06653
| 1.9646
| 72
| -0.2473
| 0.0776
| 0.3248
| 1,188.5079
| 0.175682
| -386.113469
| -386.104276
| -386.103332
| -386.147899
| 33.278
|
CC1CC1OCCO
|
CC1CC1OCCO
| true
|
CCCCC1CC1C
|
C1CC1
| 116.16
| 30.6068
| 0.4037
| 2
| 1
|
98,201
| 3.18251
| 1.03252
| 0.94073
| 0.9055
| 68.37
| -0.2576
| 0.0111
| 0.2687
| 1,323.286
| 0.155475
| -497.323547
| -497.312735
| -497.311791
| -497.359813
| 37.918
|
COC(=O)C(C)(O)CO
|
COC(=O)C(C)(O)CO
| true
|
CCC(C)C(C)(C)CC
| 134.131
| 29.7256
| -1.0973
| 4
| 2
|
|
106,938
| 3.96859
| 1.11217
| 0.99887
| 3.669
| 74.04
| -0.2516
| 0.0256
| 0.2772
| 1,203.9833
| 0.148641
| -439.086507
| -439.078211
| -439.077267
| -439.119596
| 31.284
|
OCC12CC1C(=N)OC2
|
N=C1OCC2(CO)CC12
| false
|
CCC12CCC(C)C1C2
|
N=C1OCC2CC12
| 127.143
| 31.3045
| -0.00753
| 3
| 2
|
119,451
| 4.24623
| 0.86865
| 0.79127
| 1.6492
| 74.65
| -0.261
| 0.0184
| 0.2794
| 1,442.5919
| 0.146827
| -439.052293
| -439.043515
| -439.042571
| -439.086472
| 32.479
|
OCCC12CC1C(=N)O2
|
N=C1OC2(CCO)CC12
| false
|
CCCC12CC(C)C1C2
|
N=C1OC2CC12
| 127.143
| 31.3525
| 0.13497
| 3
| 2
|
93,711
| 2.45334
| 1.18863
| 1.09041
| 3.9382
| 85.74
| -0.3056
| 0.0419
| 0.3475
| 1,283.5942
| 0.19471
| -367.25889
| -367.249316
| -367.248372
| -367.293532
| 36.08
|
CC1CCC(C)(C1)C#N
|
CC1CCC(C)(C#N)C1
| false
|
CCC1(C)CCC(C)C1
|
C1CCCC1
| 123.199
| 36.735
| 2.33628
| 1
| 0
|
50,732
| 2.62232
| 1.50721
| 0.99085
| 1.5382
| 72.22
| -0.2499
| -0.0217
| 0.2282
| 1,149.8194
| 0.138174
| -455.180337
| -455.172376
| -455.171432
| -455.213168
| 29.535
|
N=CN1CCOCC1=O
|
N=CN1CCOCC1=O
| true
|
CCC1CCCCC1C
|
O=C1COCCN1
| 128.131
| 31.3157
| -0.54773
| 3
| 1
|
48,160
| 3.61328
| 0.8519
| 0.76668
| 0.6943
| 68.22
| -0.2592
| -0.0848
| 0.1744
| 1,453.468
| 0.123432
| -475.028877
| -475.020117
| -475.019172
| -475.064027
| 30.117
|
O=CC(=O)NC1COC1
|
O=CC(=O)NC1COC1
| true
|
CCC(C)CC1CCC1
|
C1COC1
| 129.115
| 28.8137
| -1.2997
| 3
| 1
|
28,884
| 2.39842
| 1.84036
| 1.05062
| 3.7472
| 79.46
| -0.2177
| 0.0041
| 0.2218
| 1,099.0639
| 0.139009
| -414.27103
| -414.262709
| -414.261765
| -414.303483
| 32.259
|
CC1=C(N)N=CN=C1N
|
Cc1c(N)ncnc1N
| false
|
CC1CCCC(C)C1C
|
c1cncnc1
| 124.147
| 35.5938
| -0.05058
| 4
| 2
|
76,630
| 2.78559
| 1.07447
| 0.98402
| 2.4781
| 84.16
| -0.2208
| 0.0861
| 0.3068
| 1,362.0361
| 0.192198
| -404.3071
| -404.297197
| -404.296253
| -404.341593
| 37.584
|
CC1C(N1C)C1(O)CC1
|
CC1C(C2(O)CC2)N1C
| false
|
CC1C(C)C1C1(C)CC1
|
C1CC1C1CN1
| 127.187
| 35.1968
| 0.2138
| 2
| 1
|
64,161
| 2.18554
| 1.45443
| 1.34677
| 1.0083
| 84.36
| -0.2509
| 0.0321
| 0.283
| 1,129.8839
| 0.178988
| -387.051954
| -387.041797
| -387.040853
| -387.086
| 39.096
|
CC1(C)CCC1(O)C#C
|
C#CC1(O)CCC1(C)C
| false
|
CCC1(C)CCC1(C)C
|
C1CCC1
| 124.183
| 36.7978
| 1.1707
| 1
| 1
|
22,706
| 2.37057
| 1.38422
| 1.04582
| 1.5302
| 76.67
| -0.2426
| 0.0129
| 0.2555
| 1,200.1848
| 0.145357
| -438.966841
| -438.957927
| -438.956983
| -439.000619
| 33.239
|
CCC12CC(O1)C2=NO
|
CCC12CC(O1)C2=NO
| true
|
CCC1C2CC1(CC)C2
|
N=C1C2CC1O2
| 127.143
| 31.7335
| 0.7679
| 3
| 1
|
118,819
| 3.07009
| 0.83953
| 0.79486
| 3.748
| 84.81
| -0.2482
| 0.005
| 0.2532
| 1,581.3076
| 0.192102
| -404.357606
| -404.347232
| -404.346288
| -404.393376
| 37.421
|
CCCC1(C)CN1C=O
|
CCCC1(C)CN1C=O
| true
|
CCCC1(C)CC1CC
|
C1CN1
| 127.187
| 36.083
| 1.0172
| 1
| 0
|
7,980
| 2.81413
| 1.93341
| 1.45831
| 3.1047
| 72.14
| -0.2508
| 0.0323
| 0.2831
| 950.4969
| 0.166313
| -365.099498
| -365.091291
| -365.090347
| -365.132255
| 30.661
|
CC1CC(C)C(=N)O1
|
CC1CC(C)C(=N)O1
| true
|
CC1CC(C)C(C)C1
|
N=C1CCCO1
| 113.16
| 32.0547
| 1.40857
| 2
| 1
|
119,666
| 3.89954
| 1.08704
| 0.98339
| 1.3028
| 72.64
| -0.2357
| 0.0592
| 0.2949
| 1,248.1338
| 0.146483
| -438.948462
| -438.94031
| -438.939366
| -438.981936
| 30.221
|
COCC12NC3C1OC23
|
COCC12NC3C1OC32
| false
|
CCCC12CC3C1CC32
|
N1C2C3OC2C13
| 127.143
| 30.1917
| -0.8756
| 3
| 1
|
64,692
| 4.82325
| 0.87931
| 0.83823
| 1.7832
| 82.19
| -0.2427
| 0.0286
| 0.2712
| 1,380.2375
| 0.131939
| -384.60373
| -384.594162
| -384.593218
| -384.638001
| 35.979
|
OC1(CC#C)CC1C#C
|
C#CCC1(O)CC1C#C
| false
|
CCCC1(C)CC1CC
|
C1CC1
| 120.151
| 35.3398
| 0.3939
| 1
| 1
|
86,501
| 7.90681
| 0.58312
| 0.56991
| 5.8094
| 93.45
| -0.276
| -0.0371
| 0.239
| 1,908.5867
| 0.147607
| -364.799362
| -364.790303
| -364.789359
| -364.833939
| 32.824
|
CC1CC(C1)C#CC#N
|
CC1CC(C#CC#N)C1
| false
|
CCCCC1CC(C)C1
|
C1CCC1
| 119.167
| 35.277
| 1.55948
| 1
| 0
|
78,984
| 2.97532
| 1.73799
| 1.44199
| 1.8631
| 80.9
| -0.2239
| 0.084
| 0.3079
| 997.1233
| 0.171772
| -365.942398
| -365.934832
| -365.933888
| -365.97389
| 30.797
|
CC1C2C3C4C1C2(C)N34
|
CC1C2C3C4C1C2(C)N34
| true
|
CC1C2C3C4C1C2(C)C34
|
C1C2C3C1C1C2N31
| 121.183
| 33.964
| 0.7072
| 1
| 0
|
36,306
| 3.38449
| 1.19571
| 1.12699
| 1.2036
| 77.27
| -0.2281
| 0.0472
| 0.2754
| 1,145.5402
| 0.147659
| -401.876032
| -401.867871
| -401.866927
| -401.909203
| 30.984
|
C#CCN1C2COCC12
|
C#CCN1C2COCC21
| false
|
CCCC1C2CCCC12
|
C1OCC2NC12
| 123.155
| 33.934
| -0.2974
| 2
| 0
|
6,023
| 2.65475
| 1.77178
| 1.40087
| 2.445
| 68.04
| -0.273
| 0.0232
| 0.2962
| 964.0427
| 0.15249
| -381.135943
| -381.126624
| -381.12568
| -381.1691
| 34.641
|
CC(O)C(C)(N)C#N
|
CC(O)C(C)(N)C#N
| true
|
CCC(C)(C)C(C)C
| 114.148
| 29.8862
| -0.39182
| 3
| 2
|
|
83,060
| 2.71673
| 1.49402
| 1.25383
| 5.2678
| 78.83
| -0.249
| -0.0199
| 0.2292
| 1,053.0576
| 0.136491
| -380.861473
| -380.853534
| -380.85259
| -380.893706
| 30.415
|
CN1C2CC=CC12C#N
|
CN1C2CC=CC21C#N
| false
|
CCC12CCCC1C2C
|
C1=CC2NC2C1
| 120.155
| 33.652
| 0.52268
| 2
| 0
|
70,488
| 2.68225
| 1.53106
| 1.18641
| 4.1487
| 72.39
| -0.2369
| 0.0159
| 0.2528
| 1,068.2494
| 0.147971
| -439.080246
| -439.071999
| -439.071055
| -439.113135
| 31.734
|
OC12CC1CC2NC=O
|
O=CNC1CC2CC21O
| false
|
CCCC1CC2CC12C
|
C1CC2CC12
| 127.143
| 30.6615
| -0.7443
| 2
| 2
|
120,161
| 3.27484
| 0.8958
| 0.81461
| 1.17
| 86.83
| -0.2565
| 0.081
| 0.3375
| 1,545.9878
| 0.205616
| -388.248158
| -388.238765
| -388.237821
| -388.282647
| 36.207
|
CCCC1C2CC1(O)C2
|
CCCC1C2CC1(O)C2
| true
|
CCCC1C2CC1(C)C2
|
C1C2CC1C2
| 126.199
| 36.0718
| 1.5574
| 1
| 1
|
25,505
| 4.40586
| 1.11975
| 0.89284
| 3.9982
| 77.67
| -0.2513
| -0.0349
| 0.2164
| 1,213.3732
| 0.115896
| -416.893816
| -416.886609
| -416.885665
| -416.925981
| 26.971
|
O=CNC1=CC=NC=C1
|
O=CNc1ccncc1
| false
|
CCCC1CCCCC1
|
c1ccncc1
| 122.127
| 33.9237
| 0.6499
| 2
| 1
|
54,337
| 1.93315
| 1.76325
| 1.15393
| 2.4531
| 76.52
| -0.2639
| -0.0352
| 0.2287
| 1,119.2998
| 0.14622
| -401.975838
| -401.966589
| -401.965645
| -402.010382
| 33.292
|
CC(=O)C1(CCC1)C#N
|
CC(=O)C1(C#N)CCC1
| false
|
CCC1(C(C)C)CCC1
|
C1CCC1
| 123.155
| 32.578
| 1.26928
| 2
| 0
|
124,090
| 5.03069
| 1.07694
| 1.01908
| 1.4518
| 70.93
| -0.2565
| -0.0122
| 0.2443
| 1,165.6135
| 0.127225
| -434.041296
| -434.034072
| -434.033128
| -434.074221
| 26.06
|
C1OCC1N1N=CC=N1
|
c1cnn(C2COC2)n1
| false
|
C1CCC(C2CCC2)C1
|
c1cnn(C2COC2)n1
| 125.131
| 29.878
| -0.1506
| 4
| 0
|
27,277
| 3.34466
| 1.58878
| 1.08944
| 1.34
| 64.28
| -0.1827
| 0.0521
| 0.2348
| 1,015.3688
| 0.102291
| -473.81456
| -473.807094
| -473.806149
| -473.846339
| 28.145
|
OC1=C2OCOC2=CN1
|
Oc1[nH]cc2c1OCO2
| false
|
CC1CCC2CCCC12
|
c1[nH]cc2c1OCO2
| 127.099
| 28.5805
| 0.449
| 3
| 2
|
3,641
| 9.43113
| 1.98609
| 1.6406
| 2.7542
| 60.83
| -0.2328
| -0.0054
| 0.2274
| 695.3336
| 0.080184
| -302.286171
| -302.280451
| -302.279507
| -302.315481
| 21.442
|
C#CC1=NNC=C1
|
C#Cc1cc[nH]n1
| false
|
CCC1CCCC1
|
c1cn[nH]c1
| 92.101
| 26.5227
| 0.391
| 1
| 1
|
60,088
| 2.23367
| 1.18456
| 0.95871
| 2.0515
| 79.6
| -0.2577
| -0.0376
| 0.2201
| 1,348.6803
| 0.179194
| -424.223992
| -424.213838
| -424.212894
| -424.259479
| 36.901
|
CC(C)CC1(CO1)C=O
|
CC(C)CC1(C=O)CO1
| false
|
CCC1(CC(C)C)CC1
|
C1CO1
| 128.171
| 34.202
| 1.0004
| 2
| 0
|
76,491
| 3.1615
| 1.00847
| 0.9623
| 1.6174
| 79.79
| -0.225
| 0.0543
| 0.2793
| 1,353.6149
| 0.181156
| -424.191076
| -424.181622
| -424.180678
| -424.225334
| 36.121
|
CC1CC2(C1)C(O)C2O
|
CC1CC2(C1)C(O)C2O
| true
|
CC1CC2(C1)C(C)C2C
|
C1CC2(C1)CC2
| 128.171
| 32.8446
| 0.1381
| 2
| 2
|
23,684
| 3.67664
| 2.02946
| 1.30765
| 2.5127
| 62.33
| -0.2183
| -0.0475
| 0.1708
| 835.1142
| 0.08438
| -422.658546
| -422.652396
| -422.651451
| -422.688968
| 23.447
|
FC1=CC=CC(=N)O1
|
N=c1cccc(F)o1
| false
|
CC1CCCC(C)C1
|
N=c1cccco1
| 113.091
| 24.5207
| 0.89817
| 2
| 1
|
28,879
| 2.25634
| 1.79165
| 1.00791
| 2.1902
| 88.41
| -0.1863
| 0.0216
| 0.2079
| 1,168.2921
| 0.161606
| -382.144366
| -382.135685
| -382.134741
| -382.176932
| 34.591
|
CC1=C(N)C=CC=C1N
|
Cc1c(N)cccc1N
| false
|
CC1CCCC(C)C1C
|
c1ccccc1
| 122.171
| 40.0038
| 1.15942
| 2
| 2
|
109,686
| 1.73214
| 1.47912
| 1.02923
| 2.1947
| 86.18
| -0.2203
| 0.0765
| 0.2968
| 1,335.3888
| 0.214848
| -405.524827
| -405.513674
| -405.51273
| -405.560937
| 40.869
|
CCN1C(C)C1(C)CO
|
CCN1C(C)C1(C)CO
| true
|
CCC1C(C)C1(C)CC
|
C1CN1
| 129.203
| 37.3328
| 0.4614
| 2
| 1
|
100,853
| 2.0091
| 1.28402
| 0.8466
| 4.4903
| 74.32
| -0.2707
| -0.0458
| 0.2249
| 1,355.9768
| 0.143887
| -439.094843
| -439.084415
| -439.083471
| -439.131149
| 35.453
|
COC(C)C(C=O)C#N
|
COC(C)C(C#N)C=O
| false
|
CCC(C)C(CC)CC
| 127.143
| 31.638
| 0.35998
| 3
| 0
|
|
53,471
| 6.04324
| 0.63705
| 0.60788
| 2.2735
| 86.76
| -0.2375
| -0.0099
| 0.2276
| 1,880.1352
| 0.156504
| -385.876628
| -385.866334
| -385.865389
| -385.914815
| 35.247
|
CC#CCC(=O)C1CC1
|
CC#CCC(=O)C1CC1
| true
|
CCCCC(C)C1CC1
|
C1CC1
| 122.167
| 35.798
| 1.3789
| 1
| 0
|
35,065
| 2.44812
| 1.49164
| 1.46278
| 5.8239
| 76.04
| -0.2223
| 0.0321
| 0.2545
| 1,019.203
| 0.151018
| -398.110043
| -398.102177
| -398.101233
| -398.142412
| 30.558
|
N#CC1C2NCCNC12
|
N#CC1C2NCCNC12
| true
|
CCC1C2CCCCC12
|
C1CNC2CC2N1
| 123.159
| 32.6844
| -0.93022
| 3
| 2
|
131,570
| 7.0019
| 0.62348
| 0.59617
| 2.4642
| 81.94
| -0.2237
| -0.0029
| 0.2208
| 1,789.7829
| 0.113816
| -416.790684
| -416.782134
| -416.78119
| -416.825704
| 29.872
|
OCC#CC1=CNN=C1
|
OCC#Cc1cn[nH]c1
| false
|
CCCCC1CCCC1
|
c1cn[nH]c1
| 122.127
| 32.5515
| -0.2465
| 2
| 2
|
10,287
| 2.22061
| 1.98385
| 1.29091
| 2.8853
| 63.92
| -0.2402
| 0.0082
| 0.2483
| 977.1124
| 0.116005
| -399.778602
| -399.769495
| -399.768551
| -399.812497
| 32.013
|
COC(C#C)C(N)=O
|
C#CC(OC)C(N)=O
| false
|
CCC(CC)C(C)C
| 113.116
| 28.8244
| -0.8801
| 2
| 1
|
|
16,894
| 3.96168
| 1.71451
| 1.33732
| 0.3252
| 80.28
| -0.2275
| 0.0233
| 0.2508
| 980.7213
| 0.179169
| -311.875446
| -311.868065
| -311.867121
| -311.906761
| 29.626
|
CC1CC2CC2C=C1
|
CC1C=CC2CC2C1
| false
|
CC1CCC2CC2C1
|
C1=CC2CC2CC1
| 108.184
| 34.518
| 2.2185
| 0
| 0
|
11,114
| 6.12849
| 1.06518
| 0.9839
| 4.4542
| 69.41
| -0.2769
| 0.0033
| 0.2802
| 1,194.6071
| 0.141745
| -363.862563
| -363.854283
| -363.853338
| -363.896054
| 29.314
|
CCC1CC(O1)C#N
|
CCC1CC(C#N)O1
| false
|
CCC1CC(CC)C1
|
C1COC1
| 111.144
| 29.182
| 1.07748
| 2
| 0
|
2,394
| 5.1557
| 1.98031
| 1.76171
| 1.9371
| 64.33
| -0.2394
| 0.0717
| 0.3111
| 779.4214
| 0.148148
| -309.681554
| -309.674444
| -309.6735
| -309.712606
| 26.22
|
CC1CC11COC1
|
CC1CC12COC2
| false
|
CC1CC12CCC2
|
C1CC12COC2
| 98.145
| 27.033
| 1.0428
| 1
| 0
|
77,385
| 2.17101
| 1.93108
| 1.23523
| 1.3971
| 82.97
| -0.2456
| 0.0723
| 0.318
| 1,091.4544
| 0.181292
| -387.028253
| -387.019382
| -387.018438
| -387.060945
| 34.905
|
CC12C(O)C3(C)C1CC23
|
CC12C(O)C3(C)C1CC23
| true
|
CC1C2(C)C3CC2C13C
|
C1C2C3CC2C13
| 124.183
| 33.8178
| 1.0232
| 1
| 1
|
76,385
| 2.51828
| 1.20456
| 1.14636
| 5.4983
| 68.36
| -0.2461
| 0.0211
| 0.2672
| 1,175.0534
| 0.146634
| -476.243469
| -476.233915
| -476.23297
| -476.277628
| 35.159
|
CC1C(O)C1([NH3+])C([O-])=O
|
CC1C(O)C1([NH3+])C(=O)[O-]
| false
|
CC(C)C1(C)C(C)C1C
|
C1CC1
| 131.131
| 25.7969
| -3.2724
| 3
| 2
|
13,944
| 3.55275
| 1.77195
| 1.47555
| 2.4912
| 63.68
| -0.236
| 0.0578
| 0.2938
| 889.0445
| 0.142577
| -400.941503
| -400.933965
| -400.933021
| -400.973614
| 28.12
|
OC1CNC11COC1
|
OC1CNC12COC2
| false
|
CC1CCC12CCC2
|
C1CC2(COC2)N1
| 115.132
| 27.5595
| -1.2805
| 3
| 2
|
66,835
| 2.76547
| 1.90383
| 1.44856
| 1.0962
| 70.73
| -0.2319
| 0.0737
| 0.3056
| 931.6734
| 0.135494
| -421.738615
| -421.731371
| -421.730427
| -421.769836
| 29.354
|
CC12C3C4OC(C14)C23O
|
CC12C3C4OC3C1(O)C42
| false
|
CC12C3CC4C3C1(C)C42
|
O1C2C3C1C1C2C31
| 124.139
| 28.6978
| -0.2356
| 2
| 1
|
92,812
| 2.68429
| 1.74549
| 1.53163
| 0.7205
| 87.5
| -0.2209
| -0.0012
| 0.2197
| 993.0177
| 0.184639
| -349.895134
| -349.887695
| -349.886751
| -349.926434
| 31.25
|
CC1CC=C2CC3C1C23
|
CC1CC=C2CC3C2C13
| false
|
CC1CCC2CC3C1C23
|
C1=C2CC3C(CC1)C23
| 120.195
| 36.951
| 2.2185
| 0
| 0
|
42,990
| 2.88155
| 1.72182
| 1.29708
| 3.4343
| 72.39
| -0.2539
| -0.0217
| 0.2322
| 983.7519
| 0.138031
| -417.989092
| -417.981822
| -417.980878
| -418.020925
| 28.426
|
O=C1N2CC2CC11CN1
|
O=C1N2CC2CC12CN2
| false
|
CC1C2CC2CC12CC2
|
O=C1N2CC2CC12CN2
| 124.143
| 30.8517
| -1.0571
| 2
| 1
|
96,652
| 3.31381
| 1.16389
| 0.87714
| 0.8363
| 78.8
| -0.2249
| -0.0032
| 0.2217
| 1,310.0668
| 0.147775
| -435.304741
| -435.295485
| -435.294541
| -435.339026
| 33.416
|
CN=C(N)N1CCC1=O
|
CN=C(N)N1CCC1=O
| true
|
CCC(C)C1CCC1C
|
O=C1CCN1
| 127.147
| 33.8764
| -0.8368
| 2
| 1
|
70,486
| 3.2268
| 1.0474
| 0.90881
| 5.0629
| 70.72
| -0.2612
| 0.0056
| 0.2668
| 1,294.7167
| 0.133459
| -458.947795
| -458.939073
| -458.938129
| -458.982182
| 31.238
|
CC12OC1CC2OC=O
|
CC12OC1CC2OC=O
| true
|
CCCC1CC2CC12C
|
C1CC2OC12
| 128.127
| 28.832
| 0.0892
| 3
| 0
|
88,441
| 2.12097
| 1.40782
| 1.08996
| 1.8774
| 86.48
| -0.2342
| 0.0739
| 0.3081
| 1,267.6906
| 0.204816
| -384.428229
| -384.418036
| -384.417091
| -384.463457
| 38.257
|
CC1NC1C1(C)NC1C
|
CC1NC1C1(C)NC1C
| true
|
CC1CC1C1(C)CC1C
|
C1NC1C1CN1
| 126.203
| 37.3884
| 0.0971
| 2
| 2
|
18,783
| 3.84875
| 2.35001
| 1.91759
| 2.682
| 63.92
| -0.2461
| -0.0311
| 0.2149
| 723.8719
| 0.120862
| -362.620283
| -362.614441
| -362.613497
| -362.650112
| 23.278
|
O=C1C2CC3CC1N23
|
O=C1C2CC3CC1N32
| false
|
CC1C2CC3CC1C32
|
O=C1C2CC3CC1N32
| 109.128
| 27.444
| -0.2157
| 2
| 0
|
59,745
| 2.6684
| 1.33225
| 1.09951
| 3.5627
| 75.18
| -0.2458
| 0.0277
| 0.2735
| 1,185.471
| 0.172466
| -440.340358
| -440.331444
| -440.330499
| -440.373941
| 33.878
|
CC(O)C1CCNC1=O
|
CC(O)C1CCNC1=O
| true
|
CC(C)C1CCCC1C
|
O=C1CCCN1
| 129.159
| 32.7975
| -0.4967
| 2
| 2
|
108,765
| 2.52182
| 1.31355
| 0.91268
| 7.2554
| 77.51
| -0.2235
| -0.0052
| 0.2183
| 1,276.0899
| 0.14718
| -439.146466
| -439.137129
| -439.136185
| -439.18082
| 33.409
|
CNC1=CC(=O)OC1C
|
CNC1=CC(=O)OC1C
| true
|
CCC1CC(C)CC1C
|
O=C1C=CCO1
| 127.143
| 32.6967
| 0.035
| 3
| 1
|
34,953
| 3.66151
| 1.55575
| 1.34786
| 4.6618
| 68.17
| -0.2505
| 0.0285
| 0.2791
| 927.3704
| 0.115342
| -416.75071
| -416.744422
| -416.743478
| -416.781438
| 25.324
|
N#CC1C2NC3C2OC13
|
N#CC1C2NC3C1OC23
| false
|
CCC1C2CC3C1CC23
|
C1C2NC3C1OC23
| 122.127
| 28.4757
| -0.75242
| 3
| 1
|
47,234
| 2.4945
| 1.81523
| 1.30725
| 3.4155
| 70.09
| -0.248
| -0.0222
| 0.2258
| 976.3448
| 0.126581
| -437.895498
| -437.888243
| -437.887299
| -437.927107
| 28.364
|
O=C1NCC=CC2OC12
|
O=C1NCC=CC2OC12
| true
|
CC1CCCCC2CC12
|
O=C1NCC=CC2OC12
| 125.127
| 30.8107
| -0.5602
| 2
| 1
|
4,808
| 5.57656
| 1.29899
| 1.14076
| 2.4654
| 64.3
| -0.2008
| 0.0087
| 0.2095
| 1,035.8518
| 0.121055
| -396.003249
| -395.995483
| -395.994539
| -396.036023
| 28.258
|
NCC1=NC(N)=CO1
|
NCc1nc(N)co1
| false
|
CCC1CCC(C)C1
|
c1cocn1
| 113.12
| 28.8068
| -0.2845
| 4
| 2
|
125,125
| 3.04123
| 1.2343
| 0.89231
| 6.5035
| 73.3
| -0.2208
| -0.0135
| 0.2073
| 1,262.6905
| 0.135954
| -455.146697
| -455.137536
| -455.136592
| -455.181644
| 32.56
|
CC1=C([O-])ON=C1C[NH3+]
|
Cc1c(C[NH3+])noc1[O-]
| false
|
CCC1CCC(C)C1C
|
c1cnoc1
| 128.131
| 27.2781
| -1.20148
| 3
| 1
|
504
| 20.75251
| 1.47057
| 1.44259
| 1.8826
| 41.52
| -0.2773
| -0.0513
| 0.226
| 751.1914
| 0.070248
| -342.324182
| -342.31767
| -342.316725
| -342.355599
| 20.074
|
O=CCOC=O
|
O=CCOC=O
| true
|
CCCCCC
| 88.062
| 18.08
| -0.6417
| 3
| 0
|
|
111,451
| 3.01568
| 1.51052
| 1.21033
| 2.7424
| 65.9
| -0.2609
| 0.0519
| 0.3128
| 1,028.4762
| 0.136218
| -458.91219
| -458.904585
| -458.903641
| -458.944581
| 29.17
|
OCC1C2OC2C2OC12
|
OCC1C2OC2C2OC12
| true
|
CCC1C2CC2C2CC12
|
C1C2OC2C2OC12
| 128.127
| 27.8978
| -0.8567
| 3
| 1
|
39,521
| 3.05999
| 1.89791
| 1.54213
| 1.1543
| 75.67
| -0.2356
| -0.0097
| 0.2259
| 900.0442
| 0.150988
| -401.895953
| -401.88945
| -401.888506
| -401.926469
| 27.129
|
C1C=C2COCC3C2N13
|
C1=C2COCC3C2N3C1
| false
|
C1CC2CCC3C(C1)C23
|
C1=C2COCC3C2N3C1
| 123.155
| 33.184
| 0.0094
| 2
| 0
|
128,211
| 2.13003
| 1.72779
| 1.01305
| 5.757
| 74.9
| -0.2346
| -0.0414
| 0.1932
| 1,141.3081
| 0.125644
| -434.087993
| -434.079729
| -434.078785
| -434.121276
| 29.649
|
CNC1=CC=NN1C=O
|
CNc1ccnn1C=O
| false
|
CCC1CCCC1CC
|
c1cn[nH]c1
| 125.131
| 33.9222
| -0.0369
| 4
| 1
|
10,652
| 2.29438
| 2.01101
| 1.26436
| 3.2776
| 61.99
| -0.2539
| -0.0419
| 0.2119
| 982.9343
| 0.127247
| -420.858124
| -420.849254
| -420.84831
| -420.892018
| 30.825
|
CC1OC1(CO)C=O
|
CC1OC1(C=O)CO
| false
|
CCC1(CC)CC1C
|
C1CO1
| 116.116
| 26.4278
| -0.6649
| 3
| 1
|
38,959
| 3.03428
| 1.73946
| 1.43593
| 1.3782
| 73.29
| -0.2516
| 0.0769
| 0.3285
| 959.6844
| 0.16275
| -423.027115
| -423.020251
| -423.019307
| -423.058402
| 27.797
|
C1C2CC3OCOC3C12
|
C1OC2CC3CC3C2O1
| false
|
C1CC2CC3CC3C2C1
|
C1OC2CC3CC3C2O1
| 126.155
| 30.827
| 0.7677
| 2
| 0
|
115,584
| 2.64174
| 1.04198
| 0.93554
| 2.7647
| 81.22
| -0.2453
| 0.0628
| 0.3081
| 1,404.0273
| 0.204418
| -425.409312
| -425.398997
| -425.398053
| -425.444754
| 38.117
|
CCC1(C)COC1CO
|
CCC1(C)COC1CO
| true
|
CCC1CCC1(C)CC
|
C1COC1
| 130.187
| 35.2238
| 0.7938
| 2
| 1
|
21,456
| 6.00177
| 1.48313
| 1.18925
| 2.772
| 62.94
| -0.2197
| -0.0034
| 0.2163
| 928.6425
| 0.099249
| -390.966483
| -390.959784
| -390.958839
| -390.997704
| 24.321
|
N=CNC1=NNN=C1
|
N=CNc1cn[nH]n1
| false
|
CCCC1CCCC1
|
c1cn[nH]n1
| 111.108
| 28.7891
| -0.17633
| 3
| 3
|
33,722
| 6.17445
| 0.92191
| 0.92187
| 0.0019
| 77.35
| -0.3244
| -0.0077
| 0.3167
| 1,231.7203
| 0.114239
| -379.652726
| -379.645276
| -379.644331
| -379.684781
| 28.227
|
N#CC12CC(C1)(C2)C#N
|
N#CC12CC(C#N)(C1)C2
| false
|
CCC12CC(CC)(C1)C2
|
C1C2CC1C2
| 118.139
| 29.943
| 1.20386
| 2
| 0
|
79,805
| 4.2765
| 1.43498
| 1.24077
| 2.0977
| 75.06
| -0.2467
| 0.0146
| 0.2614
| 1,025.7117
| 0.150567
| -401.91635
| -401.909546
| -401.908602
| -401.947237
| 27.782
|
CC1C2C3OC=NC2C13
|
CC1C2C3N=COC2C13
| false
|
CC1C2C3CCCC2C13
|
C1=NC2C3CC2C3O1
| 123.155
| 33.297
| 0.6778
| 2
| 0
|
11,878
| 4.82365
| 1.54098
| 1.31713
| 3.0892
| 65.04
| -0.2424
| 0.0332
| 0.2757
| 924.2336
| 0.132709
| -379.939838
| -379.932815
| -379.931871
| -379.971337
| 26.738
|
O=C1CC2(CN2)CN1
|
O=C1CC2(CN1)CN2
| false
|
CC1CCC2(CC2)C1
|
O=C1CC2(CN1)CN2
| 112.132
| 28.3604
| -1.1517
| 2
| 2
|
22,579
| 4.2881
| 1.04436
| 0.87532
| 3.3203
| 68.75
| -0.2427
| -0.006
| 0.2368
| 1,251.388
| 0.126324
| -471.208538
| -471.200396
| -471.199452
| -471.241551
| 30.474
|
ON=C1CNC(=O)NC1
|
O=C1NCC(=NO)CN1
| false
|
CCC1CCC(C)CC1
|
N=C1CNC(=O)NC1
| 129.119
| 30.6229
| -0.8706
| 3
| 3
|
21,781
| 3.40092
| 2.58232
| 1.46781
| 1.1808
| 44.91
| -0.3259
| -0.1176
| 0.2083
| 716.3611
| 0.034056
| -486.463105
| -486.456886
| -486.455942
| -486.494201
| 21.261
|
O=C1ON=NOC1=O
|
O=c1onnoc1=O
| false
|
CC1CCCCC1C
|
O=c1onnoc1=O
| 116.032
| 19.104
| -1.617
| 6
| 0
|
21,782
| 5.73686
| 1.64653
| 1.27935
| 3.738
| 60.1
| -0.2558
| -0.1066
| 0.1492
| 848.5008
| 0.07295
| -393.584376
| -393.578168
| -393.577224
| -393.615181
| 21.62
|
O=CC1=CN=CN=N1
|
O=Cc1cncnn1
| false
|
CCC1CCCCC1
|
c1cnncn1
| 109.088
| 25.2145
| -0.3159
| 4
| 0
|
98,057
| 3.20641
| 0.9885
| 0.88346
| 2.8905
| 66.69
| -0.239
| -0.0828
| 0.1562
| 1,358.2737
| 0.120731
| -475.08056
| -475.070292
| -475.069348
| -475.117898
| 34.61
|
CCC(=O)C(=O)C(N)=O
|
CCC(=O)C(=O)C(N)=O
| true
|
CCC(C)C(C)C(C)C
| 129.115
| 29.4994
| -0.9801
| 3
| 1
|
|
7,990
| 3.61741
| 1.61354
| 1.17275
| 3.6886
| 72.89
| -0.233
| 0.0379
| 0.2709
| 1,050.4607
| 0.166298
| -365.12165
| -365.11326
| -365.112316
| -365.154406
| 30.659
|
CC1CN(C)C(=O)C1
|
CC1CC(=O)N(C)C1
| false
|
CC1CC(C)C(C)C1
|
O=C1CCCN1
| 113.16
| 31.418
| 0.4846
| 1
| 0
|
62,841
| 2.60041
| 1.83909
| 1.51431
| 2.6152
| 76.1
| -0.2356
| 0.0638
| 0.2994
| 961.1357
| 0.158042
| -422.878811
| -422.870841
| -422.869897
| -422.910581
| 32.398
|
CC1(O)C2CC11OCC21
|
CC1(O)C2CC13OCC23
| false
|
CC1(C)C2CC13CCC23
|
C1OC23CC(C2)C13
| 126.155
| 30.9038
| 0.1561
| 2
| 1
|
108,397
| 2.53057
| 1.31936
| 1.08365
| 1.2958
| 78.42
| -0.2347
| 0.0251
| 0.2598
| 1,172.9635
| 0.146412
| -401.859571
| -401.850707
| -401.849763
| -401.893235
| 33.406
|
OCC12CCN1C2C#C
|
C#CC1N2CCC12CO
| false
|
CCC1C2CCC12CC
|
C1CN2CC12
| 123.155
| 33.7608
| -0.5614
| 2
| 1
|
5,617
| 3.06529
| 1.7863
| 1.23453
| 1.0165
| 73.66
| -0.2134
| 0.0281
| 0.2414
| 1,014.5941
| 0.153886
| -347.844986
| -347.836741
| -347.835797
| -347.877852
| 30.158
|
CCC1=COC=C1C
|
CCc1cocc1C
| false
|
CCC1CCCC1C
|
c1ccoc1
| 110.156
| 32.823
| 2.15042
| 1
| 0
|
35,057
| 2.49174
| 1.57365
| 1.49718
| 2.2418
| 73.77
| -0.2356
| 0.0468
| 0.2823
| 985.8755
| 0.136487
| -421.768267
| -421.760517
| -421.759572
| -421.800555
| 29.917
|
C#CC1C2COCOC12
|
C#CC1C2COCOC12
| true
|
CCC1C2CCCCC12
|
C1OCC2CC2O1
| 124.139
| 31.505
| 0.2385
| 2
| 0
|
72,515
| 2.16287
| 1.77291
| 1.6005
| 2.7451
| 80.64
| -0.2267
| -0.0056
| 0.2212
| 1,016.229
| 0.184784
| -387.137191
| -387.129024
| -387.12808
| -387.169592
| 32.241
|
CC12CCC(CC1)C2=O
|
CC12CCC(CC1)C2=O
| true
|
CC1C2CCC1(C)CC2
|
O=C1C2CCC1CC2
| 124.183
| 35.072
| 1.7656
| 1
| 0
|
9,986
| 2.81269
| 1.46204
| 0.96245
| 10.2428
| 77.88
| -0.1882
| -0.0529
| 0.1353
| 1,102.9778
| 0.084039
| -373.693699
| -373.68533
| -373.684386
| -373.726962
| 28.631
|
[NH2+]=CN[C-](C#N)C#N
|
N#C[C-](C#N)NC=[NH2+]
| false
|
CCCC(CC)CC
| 108.104
| 25.5941
| -2.05745
| 2
| 2
|
|
104,947
| 3.04072
| 0.85257
| 0.71637
| 5.2515
| 77.57
| -0.2851
| -0.0575
| 0.2276
| 1,501.4949
| 0.099296
| -436.635931
| -436.62705
| -436.626106
| -436.670518
| 31.025
|
OCC1(CO1)C#CC#N
|
N#CC#CC1(CO)CO1
| false
|
CCCCC1(CC)CC1
|
C1CO1
| 123.111
| 29.1578
| -0.72532
| 3
| 1
|
96,026
| 2.68771
| 1.17157
| 0.89521
| 5.7443
| 79.24
| -0.2593
| 0.0393
| 0.2986
| 1,323.4444
| 0.171738
| -403.175697
| -403.166623
| -403.165679
| -403.210153
| 33.263
|
CC1CCOC1CC#N
|
CC1CCOC1CC#N
| true
|
CCCC1CCCC1C
|
C1CCOC1
| 125.171
| 33.751
| 1.32508
| 2
| 0
|
24,529
| 3.91457
| 1.77711
| 1.22224
| 3.5876
| 81.01
| -0.2154
| -0.07
| 0.1454
| 930.4704
| 0.106247
| -395.788692
| -395.78286
| -395.781916
| -395.818705
| 23.929
|
N1C=CN=C2C=CN=C12
|
c1c[nH]c2nccc-2n1
| false
|
C1CCC2CCCC2C1
|
c1c[nH]c2nccc-2n1
| 119.127
| 33.0047
| 0.9095
| 2
| 1
|
35,980
| 3.28462
| 1.17784
| 0.94257
| 4.6007
| 73.02
| -0.2666
| 0.0168
| 0.2834
| 1,229.3473
| 0.148815
| -439.083597
| -439.075299
| -439.074355
| -439.116781
| 30.81
|
N#CC1COCCCO1
|
N#CC1COCCCO1
| true
|
CCC1CCCCCC1
|
C1COCCOC1
| 127.143
| 30.789
| 0.31548
| 3
| 0
|
819
| 4.9656
| 1.81417
| 1.48451
| 0.6127
| 64.26
| -0.2304
| 0.0138
| 0.2442
| 847.5087
| 0.135269
| -325.72807
| -325.720165
| -325.719221
| -325.760836
| 28.125
|
CC(=NO)C1CC1
|
CC(=NO)C1CC1
| true
|
CCC(C)C1CC1
|
C1CC1
| 99.133
| 27.6195
| 1.2465
| 2
| 1
|
60,362
| 3.54452
| 0.67494
| 0.58829
| 4.1947
| 76.67
| -0.277
| 0.0132
| 0.2902
| 1,849.4731
| 0.168211
| -440.296374
| -440.285611
| -440.284666
| -440.333121
| 38.155
|
CC(O)CCC(O)C#N
|
CC(O)CCC(O)C#N
| true
|
CCC(C)CCC(C)C
| 129.159
| 32.5346
| 0.03188
| 3
| 2
|
|
44,134
| 5.06356
| 0.95394
| 0.87373
| 2.9667
| 76.29
| -0.2525
| 0.0191
| 0.2717
| 1,320.6016
| 0.135872
| -417.934254
| -417.926569
| -417.925624
| -417.966928
| 29.344
|
N=C1OC2C(C12)N1CC1
|
N=C1OC2C1C2N1CC1
| false
|
CC1CC2C1C2C1CC1
|
N=C1OC2C1C2N1CC1
| 124.143
| 31.4507
| -0.32353
| 3
| 1
|
96,503
| 2.33064
| 1.51893
| 1.02619
| 1.9782
| 78.59
| -0.2366
| -0.0111
| 0.2254
| 1,207.7933
| 0.183284
| -424.252324
| -424.243416
| -424.242472
| -424.28593
| 33.766
|
CC1CCOCCC1=O
|
CC1CCOCCC1=O
| true
|
CC1CCCCCC1C
|
O=C1CCCOCC1
| 128.171
| 34.224
| 1.002
| 2
| 0
|
32,792
| 3.15689
| 0.98376
| 0.78902
| 2.5033
| 78.6
| -0.1941
| 0.0456
| 0.2396
| 1,469.441
| 0.159654
| -419.251135
| -419.24176
| -419.240816
| -419.286074
| 34.079
|
CCCC1=C(O)NC=N1
|
CCCc1nc[nH]c1O
| false
|
CCCC1CCCC1C
|
c1c[nH]cn1
| 126.159
| 34.2475
| 1.0678
| 2
| 2
|
67,336
| 2.74342
| 1.91114
| 1.31758
| 2.874
| 79.44
| -0.2313
| -0.0095
| 0.2219
| 989.3662
| 0.160476
| -385.881851
| -385.87443
| -385.873486
| -385.913513
| 29.908
|
CC12C3CC1C3CC2=O
|
CC12C(=O)CC3C1CC32
| false
|
CC1CC2C3CC2C13C
|
O=C1CC2C3CC2C13
| 122.167
| 32.818
| 1.2314
| 1
| 0
|
1,109
| 5.61461
| 1.79045
| 1.37102
| 5.6702
| 56.17
| -0.2454
| 0.0094
| 0.2548
| 846.5743
| 0.113783
| -357.949026
| -357.941268
| -357.940324
| -357.980991
| 27.526
|
CC(=N)NC(N)=O
|
CC(=N)NC(N)=O
| true
|
CC(C)CC(C)C
| 101.109
| 26.1198
| -0.34813
| 2
| 3
|
|
3,598
| 5.69199
| 1.66818
| 1.47104
| 1.8464
| 65.08
| -0.2529
| 0.0889
| 0.3418
| 878.4089
| 0.147714
| -309.687698
| -309.680332
| -309.679388
| -309.719362
| 27.006
|
CC1OC1C1CC1
|
CC1OC1C1CC1
| true
|
CC1CC1C1CC1
|
C1CC1C1CO1
| 98.145
| 27.059
| 1.1837
| 1
| 0
|
39,506
| 2.28569
| 1.85944
| 1.32094
| 1.6756
| 74.68
| -0.2359
| 0.0688
| 0.3047
| 1,031.9065
| 0.173967
| -440.245429
| -440.237641
| -440.236697
| -440.277596
| 30.667
|
C1CC2NC2COCO1
|
C1CC2NC2COCO1
| true
|
C1CCCC2CC2CC1
|
C1CC2NC2COCO1
| 129.159
| 32.0997
| -0.2788
| 3
| 1
|
94,381
| 2.99948
| 1.38733
| 1.26704
| 1.9363
| 74.81
| -0.2478
| 0.0747
| 0.3226
| 1,071.5556
| 0.158577
| -422.96558
| -422.957456
| -422.956512
| -422.998296
| 31.653
|
OC1CCC11CC2OC12
|
OC1CCC12CC1OC12
| false
|
CC1CCC12CC1CC12
|
C1CC2(C1)CC1OC12
| 126.155
| 30.9518
| 0.2986
| 2
| 1
|
11,136
| 6.12381
| 0.99354
| 0.9465
| 0.3662
| 72.84
| -0.2411
| 0.0812
| 0.3223
| 1,297.6876
| 0.175282
| -386.107357
| -386.098286
| -386.097342
| -386.141404
| 32.373
|
COC1CC(C1)OC
|
COC1CC(OC)C1
| false
|
CCC1CC(CC)C1
|
C1CCC1
| 116.16
| 30.828
| 0.8102
| 2
| 0
|
106,723
| 2.50633
| 1.46077
| 1.18293
| 3.0679
| 71.86
| -0.234
| 0.0677
| 0.3017
| 1,093.5766
| 0.147524
| -439.006475
| -438.998076
| -438.997132
| -439.039614
| 32.331
|
OCC12CC1(O)C1NC21
|
OCC12CC1(O)C1NC12
| false
|
CCC12CC1(C)C1CC12
|
C1C2C1C1NC21
| 127.143
| 29.7973
| -1.5461
| 3
| 3
|
112,917
| 1.89665
| 1.60141
| 1.04585
| 0.5591
| 82.14
| -0.2523
| 0.0863
| 0.3386
| 1,279.0316
| 0.204965
| -425.446457
| -425.436421
| -425.435477
| -425.481536
| 37.035
|
COC1OC(C)CC1C
|
COC1OC(C)CC1C
| true
|
CCC1CC(C)CC1C
|
C1CCOC1
| 130.187
| 35.125
| 1.4038
| 2
| 0
|
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