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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
32,033
| 4.02555
| 1.17965
| 0.91761
| 7.1285
| 72.47
| -0.2446
| -0.0334
| 0.2112
| 1,207.5453
| 0.114992
| -450.204167
| -450.195913
| -450.194968
| -450.238658
| 28.967
|
CNC1=NC=NC(=O)N1
|
CNc1ncnc(=O)[nH]1
| false
|
CCC1CCCC(C)C1
|
O=c1ncnc[nH]1
| 126.119
| 32.1994
| -0.7934
| 4
| 2
|
59,652
| 2.87124
| 1.14599
| 1.03607
| 1.7878
| 74.95
| -0.2621
| 0.079
| 0.3411
| 1,281.8439
| 0.181579
| -461.375191
| -461.365583
| -461.364639
| -461.410044
| 35.444
|
CC(O)C1COC(C)O1
|
CC1OCC(C(C)O)O1
| false
|
CC1CCC(C(C)C)C1
|
C1COCO1
| 132.159
| 31.9678
| 0.1286
| 3
| 1
|
115,987
| 2.20495
| 1.5248
| 0.9637
| 3.9292
| 74.35
| -0.2746
| -0.0539
| 0.2206
| 1,193.5078
| 0.123968
| -437.896798
| -437.888254
| -437.887309
| -437.930613
| 30.133
|
COC1OCC=C1C#N
|
COC1OCC=C1C#N
| true
|
CCC1CCCC1CC
|
C1=CCOC1
| 125.127
| 30.445
| 0.43908
| 3
| 0
|
26,549
| 2.38606
| 1.88504
| 1.05991
| 4.3899
| 72.33
| -0.2196
| -0.029
| 0.1906
| 1,058.9201
| 0.113194
| -453.984751
| -453.976625
| -453.975681
| -454.017488
| 29.937
|
CC1=C(O)OC=NC1=N
|
Cc1c(O)ocnc1=N
| false
|
CC1CCCC(C)C1C
|
N=c1ccocn1
| 126.115
| 28.7595
| 0.16809
| 4
| 2
|
8,232
| 5.49466
| 1.22739
| 1.09625
| 3.2831
| 57.51
| -0.251
| 0.0474
| 0.2985
| 1,051.4704
| 0.118633
| -436.953113
| -436.945075
| -436.944131
| -436.986731
| 27.858
|
NC(=O)OC1COC1
|
NC(=O)OC1COC1
| true
|
CC(C)CC1CCC1
|
C1COC1
| 117.104
| 25.2754
| -0.5195
| 3
| 1
|
8,467
| 2.90856
| 2.11818
| 1.57895
| 4.4224
| 65.19
| -0.2648
| 0.0077
| 0.2725
| 864.3477
| 0.128905
| -383.754261
| -383.746387
| -383.745443
| -383.786183
| 29.058
|
CC12CC1(C)C(=O)O2
|
CC12CC1(C)C(=O)O2
| true
|
CC1CC2(C)CC12C
|
O=C1OC2CC12
| 112.128
| 27.221
| 0.7119
| 2
| 0
|
127,988
| 3.83585
| 1.25664
| 0.95577
| 2.2402
| 66.43
| -0.2791
| -0.0993
| 0.1798
| 1,147.4042
| 0.087381
| -489.86653
| -489.858417
| -489.857473
| -489.900672
| 27.786
|
CN=C1ON=CC(=O)O1
|
CN=c1oncc(=O)o1
| false
|
CCC1CCCC(C)C1
|
N=c1oncc(=O)o1
| 128.087
| 26.526
| -0.8417
| 5
| 0
|
52,795
| 2.86249
| 0.98323
| 0.84384
| 2.7118
| 82.36
| -0.2272
| 0.0335
| 0.2606
| 1,446.0241
| 0.154748
| -422.987058
| -422.97637
| -422.975426
| -423.023796
| 38.554
|
CC#CC1(O)CC1(C)O
|
CC#CC1(O)CC1(C)O
| true
|
CCCC1(C)CC1(C)C
|
C1CC1
| 126.155
| 33.6406
| -0.1045
| 2
| 2
|
59,034
| 2.70092
| 1.27954
| 1.07774
| 2.8639
| 83.95
| -0.2421
| -0.0236
| 0.2185
| 1,224.4727
| 0.171387
| -403.186493
| -403.177541
| -403.176597
| -403.220022
| 33.831
|
CC(C)C1=CCOC1=N
|
CC(C)C1=CCOC1=N
| true
|
CC(C)C1CCCC1C
|
N=C1C=CCO1
| 125.171
| 36.5997
| 1.57627
| 2
| 1
|
110,827
| 3.23811
| 1.06945
| 0.96701
| 1.8226
| 78.54
| -0.2457
| 0.0715
| 0.3171
| 1,296.5412
| 0.181129
| -424.185736
| -424.176294
| -424.17535
| -424.219621
| 36.468
|
CC1(O)CC2C(CO)C12
|
CC1(O)CC2C(CO)C21
| false
|
CCC1C2CC(C)(C)C12
|
C1CC2CC12
| 128.171
| 32.7966
| -0.0044
| 2
| 2
|
78,349
| 2.24607
| 1.60124
| 1.39855
| 1.7075
| 81.96
| -0.2373
| 0.0803
| 0.3176
| 1,076.5346
| 0.182038
| -387.041332
| -387.032547
| -387.031603
| -387.074134
| 34.731
|
CC1C2C(O)C2C11CC1
|
CC1C2C(O)C2C12CC2
| false
|
CC1C2C(C)C3(CC3)C12
|
C1C2CC3(CC3)C12
| 124.183
| 33.8178
| 1.0232
| 1
| 1
|
14,355
| 4.30893
| 2.26333
| 1.97196
| 1.209
| 73.62
| -0.2064
| 0.0101
| 0.2165
| 743.0687
| 0.144384
| -326.632765
| -326.627038
| -326.626094
| -326.662065
| 24.795
|
C1C2CC11C=CCN21
|
C1=CC23CC(C2)N3C1
| false
|
C1CC2C3CC2(C1)C3
|
C1=CC23CC(C2)N3C1
| 107.156
| 31.599
| 0.773
| 1
| 0
|
114,614
| 2.35561
| 1.17739
| 0.98049
| 2.5882
| 81.76
| -0.2268
| 0.0723
| 0.2991
| 1,337.3972
| 0.193747
| -404.300892
| -404.291225
| -404.290281
| -404.335705
| 36.023
|
CCC12CN1CC2CO
|
CCC12CN1CC2CO
| true
|
CCC1CC2CC12CC
|
C1CN2CC12
| 127.187
| 35.1708
| 0.0729
| 2
| 1
|
112,385
| 2.84294
| 1.33871
| 1.03111
| 2.6994
| 67.42
| -0.2707
| -0.0199
| 0.2507
| 1,150.4056
| 0.123858
| -475.064521
| -475.056158
| -475.055213
| -475.09822
| 30.065
|
COC1CC(=O)OC1=N
|
COC1CC(=O)OC1=N
| true
|
CCC1CC(C)CC1C
|
N=C1CCC(=O)O1
| 129.115
| 29.2327
| -0.07443
| 4
| 1
|
120,969
| 3.4758
| 0.982
| 0.94999
| 1.1968
| 78.41
| -0.2467
| 0.0935
| 0.3403
| 1,358.5109
| 0.183049
| -424.211479
| -424.202719
| -424.201775
| -424.245337
| 32.78
|
COCC1CC2OC2C1
|
COCC1CC2OC2C1
| true
|
CCCC1CC2CC2C1
|
C1CC2OC2C1
| 128.171
| 33.261
| 0.8102
| 2
| 0
|
85,279
| 2.43455
| 1.56355
| 1.15515
| 4.2426
| 78.6
| -0.2459
| -0.0055
| 0.2404
| 1,132.4051
| 0.170501
| -403.171391
| -403.162645
| -403.161701
| -403.204583
| 33.675
|
CC1CC(=O)N2CC12C
|
CC1CC(=O)N2CC12C
| true
|
CC1CC(C)C2(C)CC12
|
O=C1CCC2CN12
| 125.171
| 33.899
| 0.6271
| 1
| 0
|
92,134
| 2.77221
| 1.7417
| 1.55585
| 1.3947
| 80.64
| -0.2294
| 0.0823
| 0.3117
| 983.2815
| 0.185967
| -387.107145
| -387.099924
| -387.09898
| -387.138513
| 30.215
|
CC1OC2CC3C(C2)C13
|
CC1OC2CC3C(C2)C13
| true
|
CC1CC2CC3C(C2)C13
|
C1OC2CC3C1C3C2
| 124.183
| 34.039
| 1.4297
| 1
| 0
|
59,838
| 3.46768
| 0.64312
| 0.55956
| 0.5949
| 92.95
| -0.2467
| 0.0406
| 0.2874
| 2,005.6189
| 0.178828
| -349.903116
| -349.891993
| -349.891049
| -349.941732
| 39.469
|
CC(C)CC#CCC#C
|
C#CCC#CCC(C)C
| false
|
CCCCCCC(C)C
| 120.195
| 40.681
| 2.0592
| 0
| 0
|
|
2,378
| 4.39168
| 2.35613
| 1.76133
| 3.2097
| 58.11
| -0.2434
| 0.0445
| 0.2879
| 733.8474
| 0.125231
| -341.851538
| -341.844167
| -341.843223
| -341.882845
| 26.881
|
CC1CN1C(N)=O
|
CC1CN1C(N)=O
| true
|
CC(C)C1CC1C
|
C1CN1
| 100.121
| 25.7514
| -0.2308
| 1
| 1
|
131,107
| 3.29314
| 1.2094
| 1.02253
| 2.1331
| 61.03
| -0.2957
| -0.0808
| 0.2149
| 1,109.3192
| 0.075179
| -468.69491
| -468.686926
| -468.685982
| -468.728573
| 28.02
|
OC(C#C)C1=NON=N1
|
C#CC(O)c1nnon1
| false
|
CCC(C)C1CCCC1
|
c1nnon1
| 125.087
| 25.8858
| -0.8688
| 5
| 1
|
35,383
| 3.98789
| 1.29739
| 1.17512
| 4.1967
| 79.75
| -0.304
| 0.0385
| 0.3425
| 1,073.3495
| 0.150908
| -364.795882
| -364.789066
| -364.788122
| -364.82725
| 27.487
|
N#CC1CC2C3CC2C13
|
N#CC1CC2C3CC2C13
| true
|
CCC1CC2C3CC2C13
|
C1CC2C3CC2C13
| 119.167
| 32.297
| 1.41198
| 1
| 0
|
71,548
| 2.61775
| 1.47811
| 1.39544
| 3.5942
| 77.97
| -0.2364
| -0.0319
| 0.2046
| 1,034.9485
| 0.146821
| -401.866491
| -401.85849
| -401.857546
| -401.898987
| 30.681
|
CC12CC3C1NC23C=O
|
CC12CC3C1NC32C=O
| false
|
CCC12CC3C1CC32C
|
C1C2C3NC2C13
| 123.155
| 31.9327
| -0.0643
| 2
| 1
|
29,116
| 3.08803
| 1.5154
| 1.01866
| 3.6805
| 65.58
| -0.2207
| -0.0503
| 0.1704
| 1,061.447
| 0.088534
| -489.882473
| -489.874612
| -489.873667
| -489.915653
| 28.652
|
OC1=COC(=N)C(=N)O1
|
N=c1occ(O)oc1=N
| false
|
CC1CCC(C)C(C)C1
|
N=c1occoc1=N
| 128.087
| 24.3482
| -0.46286
| 5
| 3
|
109,268
| 2.8677
| 1.22057
| 1.00802
| 0.2408
| 94.23
| -0.2123
| -0.0268
| 0.1855
| 1,285.2343
| 0.18394
| -349.98286
| -349.97421
| -349.973266
| -350.016139
| 33.616
|
CCC1=CCC=CC=C1
|
CCC1=CCC=CC=C1
| true
|
CCC1CCCCCC1
|
C1=CC=CCC=C1
| 120.195
| 41.271
| 2.8389
| 0
| 0
|
63,598
| 4.97728
| 0.69377
| 0.65722
| 5.0761
| 86.55
| -0.2786
| -0.0559
| 0.2228
| 1,671.6137
| 0.121536
| -400.725495
| -400.71606
| -400.715116
| -400.760169
| 33.472
|
CC1(C)OC1C#CC#N
|
CC1(C)OC1C#CC#N
| true
|
CCCCC1CC1(C)C
|
C1CO1
| 121.139
| 32.341
| 0.69078
| 2
| 0
|
35,179
| 3.8252
| 1.22603
| 1.10655
| 4.155
| 74.4
| -0.2873
| -0.0051
| 0.2822
| 1,103.5052
| 0.12487
| -400.680259
| -400.673047
| -400.672103
| -400.712129
| 27.937
|
N#CC1OC11C2CC1C2
|
N#CC1OC12C1CC2C1
| false
|
CCC1CC12C1CC2C1
|
C1C2CC1C21CO1
| 121.139
| 29.431
| 0.68738
| 2
| 0
|
129,148
| 3.06543
| 1.50748
| 1.01053
| 1.2719
| 77.48
| -0.2385
| -0.0947
| 0.1438
| 1,059.3938
| 0.074955
| -431.582378
| -431.574434
| -431.57349
| -431.615231
| 28.818
|
N=C1N=NOC=C1C#C
|
C#Cc1connc1=N
| false
|
CCC1CCCCC1C
|
N=c1cconn1
| 121.099
| 28.0877
| -0.46963
| 4
| 1
|
56,278
| 4.78789
| 0.71486
| 0.65125
| 6.2763
| 76.91
| -0.2477
| 0.0292
| 0.2769
| 1,703.8984
| 0.17128
| -440.300846
| -440.291667
| -440.290722
| -440.335942
| 33.658
|
[O-]C(=O)CC[NH2+]C1CC1
|
O=C([O-])CC[NH2+]C1CC1
| false
|
CC(C)CCCC1CC1
|
C1CC1
| 129.159
| 29.4384
| -2.1478
| 2
| 1
|
9,240
| 6.3772
| 0.78146
| 0.71765
| 1.2872
| 83.57
| -0.2476
| -0.0236
| 0.224
| 1,538.298
| 0.12727
| -346.550217
| -346.540825
| -346.539881
| -346.584462
| 33.368
|
CCC(O)C#CC#C
|
C#CC#CC(O)CC
| false
|
CCCCC(C)CC
| 108.14
| 32.9068
| 0.3939
| 1
| 1
|
|
21,279
| 6.98535
| 1.35918
| 1.15435
| 2.6809
| 64.36
| -0.2246
| 0.0135
| 0.2381
| 1,017.8932
| 0.120156
| -395.999866
| -395.992138
| -395.991193
| -396.032311
| 26.641
|
COC1=NN(C)C=N1
|
COc1ncn(C)n1
| false
|
CCC1CCC(C)C1
|
c1nc[nH]n1
| 113.12
| 27.555
| -0.1763
| 4
| 0
|
97,122
| 3.04492
| 1.05878
| 0.82775
| 2.0262
| 82.74
| -0.2454
| 0.0317
| 0.2771
| 1,429.12
| 0.170614
| -403.128507
| -403.119224
| -403.11828
| -403.163644
| 33.222
|
CN=C1OCC1C1CC1
|
CN=C1OCC1C1CC1
| true
|
CCC1CCC1C1CC1
|
N=C1OCC1C1CC1
| 125.171
| 35.525
| 1.0711
| 2
| 0
|
98,646
| 4.65384
| 0.89755
| 0.83874
| 4.4515
| 66.65
| -0.2559
| -0.0047
| 0.2512
| 1,364.6319
| 0.12313
| -475.072597
| -475.063524
| -475.062579
| -475.108031
| 31.208
|
COC(=O)C1CC(=O)N1
|
COC(=O)C1CC(=O)N1
| true
|
CCC(C)C1CC(C)C1
|
O=C1CCN1
| 129.115
| 28.5637
| -0.9521
| 3
| 1
|
103,561
| 2.21552
| 1.19687
| 1.10265
| 2.8987
| 85.85
| -0.234
| -0.0121
| 0.2219
| 1,306.4016
| 0.202974
| -388.314672
| -388.304269
| -388.303324
| -388.349714
| 38.925
|
CCC1(C)CC(=O)C1C
|
CCC1(C)CC(=O)C1C
| true
|
CCC1(C)CC(C)C1C
|
O=C1CCC1
| 126.199
| 37.186
| 2.0116
| 1
| 0
|
18,250
| 4.28034
| 1.59103
| 1.31827
| 1.7293
| 71.96
| -0.244
| 0.0002
| 0.2442
| 972.8516
| 0.154359
| -347.79329
| -347.785902
| -347.784958
| -347.825032
| 28.299
|
CCC1C=CC2OC12
|
CCC1C=CC2OC12
| true
|
CCC1CCC2CC12
|
C1=CC2OC2C1
| 110.156
| 31.582
| 1.3498
| 1
| 0
|
52,332
| 3.98149
| 0.88605
| 0.76206
| 5.4237
| 72.88
| -0.2649
| 0.0161
| 0.2809
| 1,476.0508
| 0.159607
| -460.190797
| -460.18184
| -460.180896
| -460.226234
| 31.395
|
O=COCC1CCCO1
|
O=COCC1CCCO1
| true
|
CCCCC1CCCC1
|
C1CCOC1
| 130.143
| 30.99
| 0.3384
| 3
| 0
|
86,377
| 2.55068
| 1.45796
| 1.11423
| 2.3051
| 73.66
| -0.2422
| 0.0659
| 0.3081
| 1,144.4509
| 0.171679
| -440.274019
| -440.265217
| -440.264272
| -440.307178
| 34.418
|
CC12NC1C(O)CC2O
|
CC12NC1C(O)CC2O
| true
|
CC1CC(C)C2(C)CC12
|
C1CC2NC2C1
| 129.159
| 31.9593
| -1.1576
| 3
| 3
|
39,614
| 2.5539
| 1.62216
| 1.0951
| 0.9402
| 90.02
| -0.2194
| -0.0155
| 0.2039
| 1,124.5684
| 0.161246
| -348.73156
| -348.72358
| -348.722635
| -348.763571
| 31.715
|
C1CC#CC=CCC=C1
|
C1#CCCC=CCC=C1
| false
|
C1CCCCCCCC1
|
C1#CCCC=CCC=C1
| 118.179
| 39.907
| 2.2861
| 0
| 0
|
108,742
| 3.69678
| 1.22934
| 0.93019
| 4.0893
| 77.94
| -0.2267
| -0.0677
| 0.159
| 1,197.6586
| 0.113377
| -454.003722
| -453.995409
| -453.994465
| -454.03729
| 29.884
|
CNC1=CC(=N)OC1=O
|
CNC1=CC(=N)OC1=O
| true
|
CCC1CC(C)CC1C
|
N=C1C=CC(=O)O1
| 126.115
| 30.9614
| -0.37623
| 4
| 2
|
11,277
| 5.40736
| 1.27956
| 1.10122
| 1.1536
| 77.51
| -0.2307
| -0.0255
| 0.2051
| 1,072.2614
| 0.129203
| -346.582582
| -346.574628
| -346.573684
| -346.615016
| 29.287
|
CC1OCC(=C1)C#C
|
C#CC1=CC(C)OC1
| false
|
CCC1CCC(C)C1
|
C1=CCOC1
| 108.14
| 32.33
| 0.9647
| 1
| 0
|
82,905
| 3.06909
| 1.85322
| 1.5953
| 0.553
| 72.69
| -0.2355
| 0.0694
| 0.3049
| 900.0385
| 0.163763
| -423.013237
| -423.006921
| -423.005977
| -423.043506
| 27.61
|
OC1C2CC3CC2OC13
|
OC1C2CC3CC2OC31
| false
|
CC1C2CC3CC2CC31
|
C1C2CC3OC2CC13
| 126.155
| 30.8818
| 0.1545
| 2
| 1
|
78,152
| 2.27023
| 1.78394
| 1.07656
| 2.9892
| 68.52
| -0.2844
| -0.0261
| 0.2584
| 1,082.2623
| 0.113087
| -453.977134
| -453.969592
| -453.968648
| -454.009283
| 28.262
|
CC1C2N1C(=O)OC2=N
|
CC1C2C(=N)OC(=O)N12
| false
|
CC1CC(C)C2C(C)C12
|
N=C1OC(=O)N2CC12
| 126.115
| 29.2967
| 0.18657
| 3
| 1
|
84,501
| 2.58182
| 1.59662
| 1.20031
| 2.3511
| 77.62
| -0.2406
| -0.0008
| 0.2398
| 1,074.7401
| 0.159965
| -423.019291
| -423.011112
| -423.010168
| -423.051798
| 32.702
|
OC1C=CC2(CC2)C1O
|
OC1C=CC2(CC2)C1O
| true
|
CC1CCC2(CC2)C1C
|
C1=CC2(CC1)CC2
| 126.155
| 32.8206
| 0.0582
| 2
| 2
|
90,000
| 3.86676
| 1.15049
| 1.062
| 2.6513
| 77.82
| -0.2379
| 0.006
| 0.2438
| 1,199.3509
| 0.158794
| -423.011973
| -423.00368
| -423.002736
| -423.045278
| 31.343
|
CC1OC2(COC2)C=C1
|
CC1C=CC2(COC2)O1
| false
|
CC1CCC2(CCC2)C1
|
C1=CC2(COC2)OC1
| 126.155
| 33.237
| 0.7303
| 2
| 0
|
13,700
| 4.97296
| 0.85306
| 0.77595
| 0.1559
| 86.38
| -0.2241
| 0.0539
| 0.2781
| 1,548.1709
| 0.175821
| -311.842462
| -311.832947
| -311.832002
| -311.877843
| 33.913
|
CCC#CC1CC1C
|
CCC#CC1CC1C
| true
|
CCCCC1CC1C
|
C1CC1
| 108.184
| 35.338
| 2.0558
| 0
| 0
|
51,254
| 4.26885
| 1.09553
| 1.00534
| 3.6142
| 80.78
| -0.2012
| -0.0054
| 0.1958
| 1,210.4647
| 0.149767
| -401.943768
| -401.936323
| -401.935379
| -401.976008
| 29.316
|
O=CNC1=CC2CC1C2
|
O=CNC1=CC2CC1C2
| true
|
CCCC1CC2CC1C2
|
C1=CC2CC1C2
| 123.155
| 33.4967
| 0.6561
| 1
| 1
|
102,688
| 2.66495
| 0.93422
| 0.83271
| 4.0828
| 69.3
| -0.2724
| 0.0051
| 0.2775
| 1,418.7827
| 0.146529
| -476.207288
| -476.197589
| -476.196645
| -476.242586
| 34.342
|
OCC(CO)OCC#N
|
N#CCOC(CO)CO
| false
|
CCCCC(CC)CC
| 131.131
| 29.5246
| -1.12022
| 4
| 2
|
|
127,925
| 4.76011
| 0.91248
| 0.79337
| 1.7558
| 74.4
| -0.1931
| 0.0101
| 0.2032
| 1,426.5863
| 0.136347
| -451.326832
| -451.317501
| -451.316557
| -451.361416
| 33.006
|
CN=C1NN=C(CO)N1
|
CN=c1[nH]nc(CO)[nH]1
| false
|
CCC1CCC(CC)C1
|
N=c1[nH]cn[nH]1
| 128.135
| 30.3482
| -1.2394
| 3
| 3
|
90,413
| 2.43613
| 1.50387
| 1.16357
| 3.1342
| 80.54
| -0.2114
| -0.0157
| 0.1958
| 1,150.4072
| 0.170003
| -403.123184
| -403.114251
| -403.113307
| -403.156891
| 33.275
|
CC1C2CN(C)C2C1=O
|
CC1C(=O)C2C1CN2C
| false
|
CC1CC2C(C)C(C)C12
|
O=C1CC2CNC12
| 125.171
| 34.079
| 0.1354
| 2
| 0
|
103,517
| 2.85202
| 1.3871
| 1.3299
| 2.7722
| 75.94
| -0.2492
| -0.008
| 0.2412
| 1,079.5778
| 0.157613
| -422.993497
| -422.984779
| -422.983835
| -423.02702
| 32.976
|
COC1(C)C=CC2OC12
|
COC1(C)C=CC2OC21
| false
|
CCC1(C)CCC2CC21
|
C1=CC2OC2C1
| 126.155
| 33.215
| 0.7287
| 2
| 0
|
30,103
| 3.77428
| 1.14809
| 1.01953
| 1.6608
| 80.68
| -0.2087
| 0.0161
| 0.2248
| 1,214.046
| 0.148876
| -401.952448
| -401.944402
| -401.943458
| -401.985609
| 30.485
|
CC1NC1C1=CC=CO1
|
CC1NC1c1ccco1
| false
|
CC1CC1C1CCCC1
|
c1coc(C2CN2)c1
| 123.155
| 34.0467
| 1.3124
| 2
| 1
|
116,589
| 4.40998
| 0.86559
| 0.73387
| 1.5394
| 77.47
| -0.2428
| 0.0047
| 0.2475
| 1,525.852
| 0.148405
| -435.333365
| -435.324188
| -435.323243
| -435.368373
| 32.763
|
CCN=C1CNC(=O)N1
|
CCN=C1CNC(=O)N1
| true
|
CCCC1CCC(C)C1
|
N=C1CNC(=O)N1
| 127.147
| 34.5104
| -0.2824
| 2
| 2
|
30,725
| 3.05818
| 1.1909
| 0.90571
| 1.2336
| 80.36
| -0.1825
| 0.0398
| 0.2223
| 1,313.6086
| 0.159903
| -419.231818
| -419.222188
| -419.221244
| -419.266461
| 35.504
|
CCC1=C(N)C(N)=CO1
|
CCc1occ(N)c1N
| false
|
CCC1CCC(C)C1C
|
c1ccoc1
| 126.159
| 36.9108
| 1.0064
| 3
| 2
|
111,800
| 2.89407
| 1.35689
| 1.30384
| 1.4424
| 81.63
| -0.2319
| 0.0248
| 0.2567
| 1,097.9135
| 0.185545
| -387.092022
| -387.084205
| -387.083261
| -387.124228
| 31.71
|
OCC1C2CCC1C=C2
|
OCC1C2C=CC1CC2
| false
|
CCC1C2CCC1CC2
|
C1=CC2CCC1C2
| 124.183
| 35.9298
| 1.1909
| 1
| 1
|
125,790
| 3.30125
| 1.52122
| 1.06207
| 4.5125
| 70.94
| -0.2163
| 0.0135
| 0.2298
| 1,091.6911
| 0.125625
| -437.879367
| -437.871672
| -437.870728
| -437.912515
| 28.01
|
CC1=NOC2=C1CCO2
|
Cc1noc2c1CCO2
| false
|
CC1CCC2CCCC12
|
c1noc2c1CCO2
| 125.127
| 30.439
| 0.91792
| 3
| 0
|
19,350
| 5.55627
| 1.63104
| 1.49798
| 3.9405
| 62.67
| -0.2441
| -0.0446
| 0.1995
| 834.6494
| 0.105687
| -382.462239
| -382.455662
| -382.454717
| -382.493015
| 25.029
|
O=CC12OC1C1CC21
|
O=CC12OC1C1CC12
| false
|
CCC12CC1C1CC12
|
C1C2C1C1OC21
| 110.112
| 25.265
| -0.0274
| 2
| 0
|
9,686
| 4.54275
| 1.10612
| 1.01393
| 2.0151
| 71.67
| -0.2557
| 0.0841
| 0.3398
| 1,236.5817
| 0.174704
| -386.129155
| -386.119582
| -386.118638
| -386.163597
| 34.528
|
CCC1OC1(C)CO
|
CCC1OC1(C)CO
| true
|
CCC1CC1(C)CC
|
C1CO1
| 116.16
| 30.6548
| 0.5462
| 2
| 1
|
83,962
| 2.15571
| 1.88968
| 1.73136
| 1.2663
| 81.49
| -0.2302
| 0.0202
| 0.2504
| 973.2081
| 0.185702
| -387.096978
| -387.089506
| -387.088562
| -387.128289
| 31.034
|
CC1C2COCC1C=C2
|
CC1C2C=CC1COC2
| false
|
CC1C2CCCC1CC2
|
C1=CC2COCC1C2
| 124.183
| 36.103
| 1.4549
| 1
| 0
|
107,265
| 2.82361
| 1.61118
| 1.31581
| 1.4136
| 84.91
| -0.2239
| 0.0949
| 0.3188
| 1,077.4239
| 0.19678
| -367.160806
| -367.153112
| -367.152168
| -367.192792
| 32.046
|
CCC12CN1C1CC2C1
|
CCC12CN1C1CC2C1
| true
|
CCC12CC1C1CC2C1
|
C1C2CC1N1CC21
| 123.199
| 36.24
| 1.243
| 1
| 0
|
131,152
| 4.0028
| 1.5106
| 1.2677
| 1.9128
| 71.48
| -0.2352
| -0.007
| 0.2282
| 963.0584
| 0.114562
| -416.748065
| -416.741421
| -416.740477
| -416.778883
| 26.655
|
OC12CC1N1N=CC=C21
|
OC12CC1n1nccc12
| false
|
CC12CC1C1CCCC12
|
c1cc2n(n1)C1CC21
| 122.127
| 29.7778
| 0.0291
| 3
| 1
|
80,694
| 2.17736
| 1.38803
| 1.22143
| 4.2603
| 76.43
| -0.2286
| -0.0156
| 0.213
| 1,143.9585
| 0.157463
| -423.003518
| -422.994332
| -422.993387
| -423.037709
| 33.998
|
CC12C(O)C1CC2C=O
|
CC12C(C=O)CC1C2O
| false
|
CCC1CC2C(C)C12C
|
C1CC2CC12
| 126.155
| 31.7748
| 0.2022
| 2
| 1
|
113,376
| 1.77805
| 1.31184
| 0.99196
| 0.8222
| 82.48
| -0.2301
| 0.0688
| 0.299
| 1,367.0444
| 0.203157
| -425.396189
| -425.385286
| -425.384342
| -425.432178
| 39.56
|
CCC1(CO)CC1OC
|
CCC1(CO)CC1OC
| true
|
CCC1CC1(CC)CC
|
C1CC1
| 130.187
| 35.2238
| 0.7938
| 2
| 1
|
14,088
| 3.79092
| 1.6625
| 1.39818
| 4.7098
| 58.45
| -0.2686
| 0.0066
| 0.2752
| 880.9466
| 0.106683
| -419.676387
| -419.669136
| -419.668191
| -419.70802
| 26.43
|
OC1CC11COC1=O
|
O=C1OCC12CC2O
| false
|
CC1CCC12CC2C
|
O=C1OCC12CC2
| 114.1
| 24.0158
| -0.7058
| 3
| 1
|
58,258
| 2.58233
| 1.10446
| 0.92105
| 0.9378
| 74.79
| -0.2542
| 0.0607
| 0.3149
| 1,361.151
| 0.179701
| -461.341909
| -461.331493
| -461.330548
| -461.377557
| 38.199
|
CC(O)C(O)C1OC1C
|
CC(O)C(O)C1OC1C
| true
|
CC(C)C(C)C1CC1C
|
C1CO1
| 132.159
| 32.0226
| -0.4846
| 3
| 2
|
50,240
| 3.71826
| 1.2624
| 1.17412
| 4.4112
| 76.94
| -0.2399
| 0.0267
| 0.2666
| 1,091.1085
| 0.149123
| -401.913321
| -401.905942
| -401.904998
| -401.946007
| 28.628
|
O=CN1CC2C3CC3C12
|
O=CN1CC2C3CC3C21
| false
|
CCC1CC2C3CC3C12
|
C1NC2C1C1CC12
| 123.155
| 31.645
| 0.0929
| 1
| 0
|
92,679
| 3.30249
| 1.17322
| 0.94596
| 3.5327
| 80.85
| -0.2674
| -0.0467
| 0.2207
| 1,243.5961
| 0.147803
| -401.982148
| -401.973262
| -401.972318
| -402.015758
| 32.932
|
CC1CC=C(C#N)C1O
|
CC1CC=C(C#N)C1O
| true
|
CCC1CCC(C)C1C
|
C1=CCCC1
| 123.155
| 33.4838
| 0.83708
| 2
| 1
|
12,634
| 3.26684
| 1.73723
| 1.30647
| 0.2157
| 82.93
| -0.2318
| 0.0272
| 0.259
| 1,038.5739
| 0.200665
| -313.090451
| -313.081917
| -313.080972
| -313.122727
| 33.689
|
CC1C=CC(C)C1C
|
CC1C=CC(C)C1C
| true
|
CC1CCC(C)C1C
|
C1=CCCC1
| 110.2
| 36.632
| 2.4645
| 0
| 0
|
32,715
| 6.9407
| 0.73432
| 0.67184
| 3.3784
| 81.75
| -0.1989
| -0.0158
| 0.1831
| 1,614.5217
| 0.125147
| -434.09659
| -434.087965
| -434.087021
| -434.131338
| 29.854
|
COC=NC1=CN=CN1
|
COC=Nc1cnc[nH]1
| false
|
CCCCC1CCCC1
|
c1c[nH]cn1
| 125.131
| 33.7487
| 0.7159
| 3
| 1
|
40,545
| 3.71117
| 1.17088
| 1.00006
| 1.425
| 85.17
| -0.2211
| 0.0204
| 0.2415
| 1,243.5001
| 0.173
| -365.980961
| -365.973145
| -365.972201
| -366.013787
| 30.94
|
C1CC1C1=CCC2NC12
|
C1=C(C2CC2)C2NC2C1
| false
|
C1CC1C1CCC2CC21
|
C1=C(C2CC2)C2NC2C1
| 121.183
| 36.1357
| 1.0669
| 1
| 1
|
61,489
| 3.37894
| 0.85882
| 0.7114
| 5.4087
| 71.96
| -0.2836
| 0.0016
| 0.2853
| 1,494.2383
| 0.121634
| -437.849451
| -437.839831
| -437.838887
| -437.884342
| 34.691
|
OC(CC(O)C#N)C#C
|
C#CC(O)CC(O)C#N
| false
|
CCC(C)CC(C)CC
| 125.127
| 31.0766
| -0.74492
| 3
| 2
|
|
128,982
| 4.0592
| 1.73934
| 1.2176
| 5.1366
| 76.59
| -0.2099
| -0.0856
| 0.1242
| 914.9714
| 0.093697
| -411.802584
| -411.79674
| -411.795796
| -411.832681
| 23.465
|
N1C=NC2=CN=CC2=N1
|
c1nc2cncc-2n[nH]1
| false
|
C1CCC2CCCC2C1
|
c1nc2cncc-2n[nH]1
| 120.115
| 30.7997
| 0.3045
| 3
| 1
|
34,909
| 2.87948
| 1.59699
| 1.28841
| 2.0267
| 80.04
| -0.2326
| 0.0616
| 0.2942
| 1,021.6059
| 0.149111
| -364.740871
| -364.733462
| -364.732518
| -364.772546
| 30.281
|
C#CC1C2CC2C2NC12
|
C#CC1C2CC2C2NC12
| true
|
CCC1C2CC2C2CC12
|
C1C2CC2C2NC12
| 119.167
| 34.6317
| 0.2259
| 1
| 1
|
26,903
| 3.1901
| 1.46025
| 1.00476
| 6.8807
| 66.98
| -0.2215
| -0.052
| 0.1696
| 1,069.3618
| 0.088567
| -489.938225
| -489.930119
| -489.929175
| -489.970798
| 29.907
|
NC1=C(O)C=NC(=O)O1
|
Nc1oc(=O)ncc1O
| false
|
CC1CCC(C)C(C)C1
|
O=c1nccco1
| 128.087
| 28.8502
| -0.6774
| 5
| 2
|
47,583
| 2.34277
| 1.98061
| 1.211
| 2.357
| 76.57
| -0.2193
| 0.0264
| 0.2457
| 1,038.8328
| 0.16227
| -419.196246
| -419.188736
| -419.187792
| -419.228405
| 29.411
|
N=C1OCCN2CCC12
|
N=C1OCCN2CCC12
| true
|
CC1CCCC2CCC12
|
N=C1OCCN2CCC12
| 126.159
| 33.6567
| 0.06817
| 3
| 1
|
51,193
| 3.94005
| 1.25681
| 1.16468
| 3.6384
| 76.46
| -0.241
| 0.027
| 0.268
| 1,089.6782
| 0.14878
| -401.920828
| -401.913238
| -401.912294
| -401.953921
| 29.584
|
O=CNC12CC3C(C1)C23
|
O=CNC12CC3C(C1)C32
| false
|
CCCC12CC3C(C1)C32
|
C1C2CC3C1C23
| 123.155
| 31.6347
| 0.1408
| 1
| 1
|
128,860
| 9.72472
| 0.68429
| 0.6393
| 4.3862
| 85.34
| -0.2749
| -0.0953
| 0.1796
| 1,570.9912
| 0.066859
| -414.385587
| -414.378456
| -414.377512
| -414.418046
| 25.058
|
N#CC#CC1=CC=NO1
|
N#CC#Cc1ccno1
| false
|
CCCCC1CCCC1
|
c1cnoc1
| 118.095
| 28.994
| 0.54968
| 3
| 0
|
116,253
| 2.12347
| 1.43447
| 1.04406
| 1.6177
| 83.86
| -0.2452
| 0.0507
| 0.2959
| 1,253.0246
| 0.181946
| -387.059395
| -387.049789
| -387.048844
| -387.094256
| 35.361
|
COC1CCCC1C#C
|
C#CC1CCCC1OC
| false
|
CCC1CCCC1CC
|
C1CCCC1
| 124.183
| 36.971
| 1.4347
| 1
| 0
|
5,821
| 2.74125
| 1.70208
| 1.35324
| 4.9798
| 71.28
| -0.2815
| 0.0338
| 0.3152
| 1,002.4017
| 0.162597
| -365.088522
| -365.078831
| -365.077887
| -365.122357
| 35.64
|
CC(C#N)C(C)(C)O
|
CC(C#N)C(C)(C)O
| true
|
CCC(C)C(C)(C)C
| 113.16
| 31.0748
| 0.91698
| 2
| 1
|
|
72,358
| 2.3274
| 1.86648
| 1.4178
| 0.145
| 87.04
| -0.2327
| 0.02
| 0.2527
| 1,028.9317
| 0.184592
| -349.984971
| -349.977215
| -349.976271
| -350.016975
| 31.766
|
CC12CC=CC1C=CC2
|
CC12CC=CC1C=CC2
| true
|
CC12CCCC1CCC2
|
C1=CC2C=CCC2C1
| 120.195
| 39.111
| 2.5287
| 0
| 0
|
82,256
| 3.03252
| 1.38059
| 1.05651
| 4.649
| 84.27
| -0.2478
| -0.0417
| 0.2062
| 1,141.1982
| 0.149056
| -364.83606
| -364.828079
| -364.827135
| -364.868465
| 30.878
|
CC1C2CC2C=C1C#N
|
CC1C(C#N)=CC2CC21
| false
|
CCC1CC2CC2C1C
|
C1=CC2CC2C1
| 119.167
| 34.457
| 1.72218
| 1
| 0
|
54,188
| 2.57992
| 1.45637
| 1.23842
| 2.2954
| 78.28
| -0.2309
| -0.0161
| 0.2148
| 1,113.8621
| 0.169096
| -403.121009
| -403.111762
| -403.110818
| -403.155329
| 34.399
|
CC(=O)C1(C)CN2CC12
|
CC(=O)C1(C)CN2CC21
| false
|
CC(C)C1(C)CC2CC21
|
C1CN2CC12
| 125.171
| 34.149
| 0.2795
| 2
| 0
|
109,901
| 2.62572
| 1.41659
| 1.17961
| 2.1492
| 77.27
| -0.2391
| 0.0587
| 0.2978
| 1,135.1607
| 0.183883
| -424.188863
| -424.180375
| -424.179431
| -424.221823
| 33.54
|
OCC1C(O)C2CCC12
|
OCC1C(O)C2CCC12
| true
|
CCC1C(C)C2CCC12
|
C1CC2CCC12
| 128.171
| 32.7966
| -0.0044
| 2
| 2
|
31,185
| 2.68829
| 1.25737
| 0.86695
| 5.6458
| 76
| -0.2195
| -0.0264
| 0.1931
| 1,260.1557
| 0.124969
| -437.931565
| -437.923095
| -437.922151
| -437.965246
| 30.588
|
OCC1=C(C=O)C=CN1
|
O=Cc1cc[nH]c1CO
| false
|
CCC1CCCC1CC
|
c1cc[nH]c1
| 125.127
| 32.103
| 0.3195
| 2
| 2
|
105,044
| 2.66472
| 1.26618
| 1.10962
| 3.8407
| 77.75
| -0.2407
| 0.0663
| 0.3071
| 1,203.7488
| 0.182622
| -420.349276
| -420.339958
| -420.339014
| -420.383754
| 35.685
|
CC1(CN1)C1(CO)CN1
|
CC1(C2(CO)CN2)CN1
| false
|
CCC1(C2(C)CC2)CC1
|
C1NC1C1CN1
| 128.175
| 34.2272
| -1.3174
| 3
| 3
|
130,977
| 4.08033
| 0.99674
| 0.8332
| 3.4855
| 64.22
| -0.2347
| -0.0504
| 0.1843
| 1,278.3763
| 0.099797
| -469.970326
| -469.962248
| -469.961304
| -470.00457
| 28.136
|
O=CCNC1=CON=N1
|
O=CCNc1conn1
| false
|
CCCCC1CCCC1
|
c1conn1
| 127.103
| 28.8517
| -0.3196
| 5
| 1
|
53,228
| 3.81307
| 0.80747
| 0.73422
| 2.1996
| 79.4
| -0.2372
| -0.0303
| 0.2069
| 1,569.7007
| 0.132882
| -421.803361
| -421.79336
| -421.792416
| -421.840293
| 34.147
|
CC#CC1CC(O)C1=O
|
CC#CC1CC(O)C1=O
| true
|
CCCC1CC(C)C1C
|
O=C1CCC1
| 124.139
| 32.5708
| -0.0404
| 2
| 1
|
122,163
| 3.07503
| 0.71755
| 0.65269
| 1.2962
| 90.23
| -0.2481
| 0.0777
| 0.3258
| 1,884.4545
| 0.226545
| -389.489004
| -389.477782
| -389.476838
| -389.525681
| 41.355
|
CCCCC1(O)CC1C
|
CCCCC1(O)CC1C
| true
|
CCCCC1(C)CC1C
|
C1CC1
| 128.215
| 38.2558
| 1.9475
| 1
| 1
|
28,226
| 4.51527
| 1.20053
| 0.96871
| 1.3715
| 80.81
| -0.1727
| 0.0443
| 0.217
| 1,208.1059
| 0.150501
| -401.985192
| -401.977321
| -401.976376
| -402.017554
| 30.267
|
NC1=CC2=C(CCC2)O1
|
Nc1cc2c(o1)CCC2
| false
|
CC1CC2CCCC2C1
|
c1cc2c(o1)CCC2
| 123.155
| 35.1454
| 1.3505
| 2
| 1
|
35,462
| 3.31074
| 1.51674
| 1.42071
| 1.7167
| 77.28
| -0.2444
| 0.0049
| 0.2493
| 970.7372
| 0.137139
| -384.647088
| -384.640022
| -384.639078
| -384.678365
| 28.958
|
C#CC1OC2CC1C=C2
|
C#CC1OC2C=CC1C2
| false
|
CCC1CC2CCC1C2
|
C1=CC2CC1CO2
| 120.151
| 34.741
| 0.9631
| 1
| 0
|
78,946
| 3.46405
| 1.54062
| 1.34874
| 0.7985
| 70.14
| -0.2311
| 0.0626
| 0.2936
| 962.9223
| 0.136041
| -421.734505
| -421.727394
| -421.72645
| -421.765551
| 29.41
|
OC1C2C3C4C2C1C34O
|
OC1C2C3C1C1(O)C2C31
| false
|
CC1C2C3C1C1(C)C2C31
|
C1C2C3C1C1C2C31
| 124.139
| 28.4066
| -0.7862
| 2
| 2
|
36,701
| 3.67725
| 1.05293
| 0.92312
| 3.3035
| 75.78
| -0.2675
| 0.0124
| 0.2798
| 1,276.6046
| 0.147733
| -401.916222
| -401.907885
| -401.906941
| -401.950162
| 30.817
|
N#CCOC1CC2CC12
|
N#CCOC1CC2CC21
| false
|
CCCCC1CC2CC12
|
C1CC2CC12
| 123.155
| 31.567
| 0.93498
| 2
| 0
|
78,107
| 2.18836
| 1.61263
| 1.13668
| 2.0129
| 78.71
| -0.2356
| 0.0636
| 0.2992
| 1,157.8002
| 0.179935
| -424.193094
| -424.183387
| -424.182442
| -424.226531
| 37.796
|
CC1(C)CC2(O)C(O)C12
|
CC1(C)CC2(O)C(O)C12
| true
|
CC1C2C(C)(C)CC12C
|
C1CC2CC12
| 128.171
| 32.8446
| 0.1381
| 2
| 2
|
97,002
| 4.97862
| 1.10749
| 0.95672
| 3.5268
| 82.97
| -0.2196
| -0.0286
| 0.191
| 1,226.4135
| 0.136308
| -417.968741
| -417.960622
| -417.959677
| -418.002328
| 29.86
|
CN=C1OC2CNC2=C1
|
CN=C1C=C2NCC2O1
| false
|
CCC1CC2CCC2C1
|
N=C1C=C2NCC2O1
| 124.143
| 34.3177
| -0.0994
| 3
| 1
|
32,363
| 4.70408
| 0.99566
| 0.82597
| 5.2003
| 76.55
| -0.2082
| -0.0331
| 0.175
| 1,315.3717
| 0.126029
| -437.95023
| -437.942122
| -437.941178
| -437.983604
| 29.935
|
OCC1=CNC(=O)C=C1
|
O=c1ccc(CO)c[nH]1
| false
|
CCC1CCC(C)CC1
|
O=c1cccc[nH]1
| 125.127
| 32.9855
| -0.1328
| 2
| 2
|
29,678
| 2.4618
| 2.02618
| 1.11919
| 3.11
| 66.02
| -0.2667
| -0.0574
| 0.2093
| 996.6315
| 0.1024
| -470.065871
| -470.058209
| -470.057265
| -470.098558
| 27.592
|
CN1C(=N)OC=NC1=O
|
Cn1c(=O)ncoc1=N
| false
|
CC1CCCC(C)C1C
|
N=c1[nH]c(=O)nco1
| 127.103
| 27.5987
| -1.14723
| 5
| 1
|
100,608
| 3.76697
| 0.85408
| 0.77045
| 3.7174
| 67.66
| -0.2526
| -0.0243
| 0.2284
| 1,454.0497
| 0.135757
| -492.305561
| -492.29617
| -492.295226
| -492.340581
| 33.542
|
OCC(O)C(=N)NC=O
|
N=C(NC=O)C(O)CO
| false
|
CCCC(C)C(C)CC
| 132.119
| 30.019
| -1.93713
| 4
| 4
|
|
61,882
| 5.32341
| 0.64224
| 0.60226
| 3.5829
| 80.29
| -0.2494
| -0.0217
| 0.2276
| 1,818.793
| 0.179462
| -424.216152
| -424.205899
| -424.204955
| -424.252792
| 35.962
|
CC(CC=O)CC1CO1
|
CC(CC=O)CC1CO1
| true
|
CCCC(C)CC1CC1
|
C1CO1
| 128.171
| 34.202
| 1.0004
| 2
| 0
|
54,590
| 2.71932
| 1.5401
| 1.15987
| 2.8772
| 72.02
| -0.2294
| -0.0262
| 0.2032
| 1,084.0363
| 0.146807
| -439.052331
| -439.043806
| -439.042862
| -439.086204
| 31.347
|
CC(=O)C12COC1CN2
|
CC(=O)C12COC1CN2
| true
|
CC(C)C12CCC1CC2
|
C1OC2CNC12
| 127.143
| 31.1547
| -0.6838
| 3
| 1
|
88,316
| 3.81349
| 0.89428
| 0.84269
| 5.5735
| 76.6
| -0.2475
| -0.0301
| 0.2174
| 1,419.4601
| 0.146593
| -439.128343
| -439.119026
| -439.118081
| -439.163313
| 33.254
|
CC1CC1C(=O)NC=O
|
CC1CC1C(=O)NC=O
| true
|
CCCC(C)C1CC1C
|
C1CC1
| 127.143
| 31.4777
| -0.085
| 2
| 1
|
45,580
| 2.83227
| 1.56764
| 1.2402
| 2.9956
| 72.39
| -0.2526
| 0.0277
| 0.2802
| 1,040.463
| 0.150492
| -439.088186
| -439.080805
| -439.079861
| -439.120656
| 28.487
|
N=C1OC2COCCC12
|
N=C1OC2COCCC12
| true
|
CC1CC2CCCCC12
|
N=C1OC2COCCC12
| 127.143
| 31.5257
| 0.39897
| 3
| 1
|
23,223
| 3.70415
| 1.34164
| 1.14871
| 1.8314
| 75.17
| -0.2329
| -0.043
| 0.1899
| 1,057.9217
| 0.125854
| -437.825422
| -437.818402
| -437.817458
| -437.856719
| 28.2
|
ON=C1C=CC2CC1O2
|
ON=C1C=CC2CC1O2
| true
|
CCC1CCC2CC1C2
|
N=C1C=CC2CC1O2
| 125.127
| 31.6395
| 0.5439
| 3
| 1
|
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