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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
2,044
| 4.21553
| 2.90709
| 2.1646
| 1.8593
| 64.1
| -0.2346
| 0.0917
| 0.3264
| 674.4208
| 0.147654
| -309.649998
| -309.64326
| -309.642316
| -309.680057
| 26.489
|
CC1(C)C2CC1O2
|
CC1(C)C2CC1O2
| true
|
CC1(C)C2CC1C2
|
C1C2CC1O2
| 98.145
| 27.059
| 1.1837
| 1
| 0
|
70,326
| 2.11457
| 1.96254
| 1.32685
| 0.3316
| 88.07
| -0.2324
| 0.0859
| 0.3182
| 1,092.1037
| 0.206625
| -351.146756
| -351.138185
| -351.137241
| -351.179053
| 35.295
|
CC12CC1CC1CC21C
|
CC12CC1CC1CC12C
| false
|
CC12CC1CC1CC12C
|
C1C2CC2C2CC12
| 122.211
| 37.045
| 2.4425
| 0
| 0
|
45,409
| 2.67938
| 1.79481
| 1.7636
| 3.9614
| 73.37
| -0.2327
| -0.0152
| 0.2176
| 888.8187
| 0.140242
| -418.013
| -418.00638
| -418.005436
| -418.043736
| 27.376
|
N=C1OC2CNC1C=C2
|
N=C1OC2C=CC1NC2
| false
|
CC1CC2CCC1CC2
|
N=C1OC2C=CC1NC2
| 124.143
| 33.5304
| -0.10953
| 3
| 2
|
41,167
| 3.09535
| 1.90322
| 1.72792
| 2.7818
| 68.68
| -0.2399
| 0.0034
| 0.2432
| 841.2594
| 0.125939
| -437.769761
| -437.763502
| -437.762558
| -437.800023
| 26.114
|
C1OC2C3CC12OC=N3
|
C1=NC2CC3(COC23)O1
| false
|
C1CC2CC3(C1)CCC23
|
C1=NC2CC3(COC23)O1
| 125.127
| 30.453
| -0.0452
| 3
| 0
|
2,303
| 5.73435
| 1.47145
| 1.27971
| 1.6611
| 66.9
| -0.2381
| 0.0438
| 0.2819
| 952.9426
| 0.123054
| -308.477155
| -308.468994
| -308.46805
| -308.51031
| 28.098
|
CC#CC1CC1O
|
CC#CC1CC1O
| true
|
CCCC1CC1C
|
C1CC1
| 96.129
| 27.5638
| 0.3905
| 1
| 1
|
118,884
| 3.11835
| 1.08049
| 0.97757
| 1.5541
| 82.72
| -0.2302
| 0.0817
| 0.3119
| 1,335.2751
| 0.192999
| -404.291319
| -404.28181
| -404.280866
| -404.325737
| 35.669
|
COCC1(C)CC2CN12
|
COCC1(C)CC2CN21
| false
|
CCCC1(C)CC2CC21
|
C1CN2CC12
| 127.187
| 35.392
| 0.4794
| 2
| 0
|
104,862
| 2.25093
| 1.22223
| 1.1303
| 3.3475
| 74.04
| -0.242
| 0.0533
| 0.2953
| 1,224.4625
| 0.181569
| -461.337062
| -461.32719
| -461.326246
| -461.371509
| 37.121
|
OCC1(CO)CCC1O
|
OCC1(CO)CCC1O
| true
|
CCC1(CC)CCC1C
|
C1CCC1
| 132.159
| 31.8454
| -0.8879
| 3
| 3
|
130,703
| 5.67136
| 0.98301
| 0.89031
| 2.0921
| 68.2
| -0.2226
| 0.0046
| 0.2272
| 1,249.7706
| 0.115471
| -450.141211
| -450.133554
| -450.132609
| -450.174021
| 28.192
|
O=C1NN=C(N1)C1CN1
|
O=c1[nH]nc(C2CN2)[nH]1
| false
|
CC1CCC(C2CC2)C1
|
O=c1[nH]nc(C2CN2)[nH]1
| 126.119
| 29.9521
| -1.2577
| 3
| 3
|
118,413
| 1.60199
| 1.01629
| 0.65172
| 1.2356
| 92.5
| -0.2461
| 0.0481
| 0.2942
| 1,825.6423
| 0.201965
| -388.270955
| -388.259017
| -388.258073
| -388.309921
| 40.703
|
CCOC(CC)C#CC
|
CC#CC(CC)OCC
| false
|
CCCC(CC)CCC
| 126.199
| 39.155
| 1.8248
| 1
| 0
|
|
46,750
| 2.82024
| 1.91247
| 1.41965
| 4.401
| 70.68
| -0.2333
| 0.0455
| 0.2788
| 925.7882
| 0.139262
| -418.006842
| -417.999867
| -417.998923
| -418.038371
| 27.44
|
O=C1NCC2C3CC3N12
|
O=C1NCC2C3CC3N12
| true
|
CC1CCC2C3CC3C12
|
O=C1NCC2C3CC3N12
| 124.143
| 30.9207
| -0.2177
| 1
| 1
|
74,447
| 2.61992
| 1.37354
| 1.16527
| 0.3198
| 91.95
| -0.2251
| 0.0325
| 0.2576
| 1,217.9119
| 0.206239
| -351.175931
| -351.167003
| -351.166059
| -351.209014
| 35.363
|
CC1=CC2(C)CCC2C1
|
CC1=CC2(C)CCC2C1
| true
|
CC1CC2CCC2(C)C1
|
C1=CC2CCC2C1
| 122.211
| 39.205
| 2.7527
| 0
| 0
|
11,067
| 3.2733
| 2.23979
| 1.89022
| 1.5764
| 65.87
| -0.2401
| 0.0641
| 0.3042
| 784.779
| 0.15619
| -384.950042
| -384.943361
| -384.942417
| -384.980369
| 27.407
|
OC12CCC(C1)OC2
|
OC12CCC(C1)OC2
| true
|
CC12CCC(CC1)C2
|
C1CC2CC1CO2
| 114.144
| 28.5408
| 0.3002
| 2
| 1
|
111,905
| 3.0549
| 1.10116
| 0.85857
| 2.6818
| 86.17
| -0.235
| -0.0151
| 0.2199
| 1,412.101
| 0.181185
| -387.138983
| -387.129409
| -387.128465
| -387.173708
| 35.463
|
CCC1C=C(C)CC1=O
|
CCC1C=C(C)CC1=O
| true
|
CCC1CC(C)CC1C
|
O=C1CC=CC1
| 124.183
| 37.162
| 1.9317
| 1
| 0
|
95,170
| 2.61093
| 1.40077
| 1.06477
| 1.6657
| 77.53
| -0.2182
| 0.0733
| 0.2915
| 1,197.7734
| 0.182571
| -424.212837
| -424.204102
| -424.203158
| -424.245734
| 34.641
|
CC1COC2CC2(O)C1
|
CC1COC2CC2(O)C1
| true
|
CC1CCC2CC2(C)C1
|
C1COC2CC2C1
| 128.171
| 33.0878
| 0.5462
| 2
| 1
|
93,042
| 2.34017
| 1.68612
| 1.16527
| 0.2454
| 90.38
| -0.2332
| 0.0314
| 0.2647
| 1,158.8434
| 0.208385
| -351.169475
| -351.161209
| -351.160265
| -351.201914
| 33.466
|
CC1CC=CC2CCC12
|
CC1CC=CC2CCC12
| true
|
CC1CCCC2CCC12
|
C1=CC2CCC2CC1
| 122.211
| 39.135
| 2.6086
| 0
| 0
|
70,745
| 2.38208
| 1.50852
| 1.12165
| 1.968
| 84.42
| -0.2512
| 0.0798
| 0.331
| 1,197.9797
| 0.207423
| -388.301767
| -388.293155
| -388.292211
| -388.334374
| 34.69
|
CC12CCCCCC1O2
|
CC12CCCCCC1O2
| true
|
CC12CCCCCC1C2
|
C1CCC2OC2CC1
| 126.199
| 36.363
| 2.108
| 1
| 0
|
131,148
| 3.73512
| 1.25881
| 1.03136
| 2.1091
| 70.78
| -0.2547
| -0.0123
| 0.2425
| 1,130.8274
| 0.124284
| -437.861159
| -437.853446
| -437.852502
| -437.893954
| 29.475
|
OC1(CC1)C1=NOC=C1
|
OC1(c2ccon2)CC1
| false
|
CC1(C2CCCC2)CC1
|
c1cc(C2CC2)no1
| 125.127
| 29.6338
| 0.656
| 3
| 1
|
100,856
| 1.99308
| 1.15311
| 0.77821
| 3.0833
| 74.13
| -0.2549
| -0.0592
| 0.1956
| 1,434.6334
| 0.154595
| -460.169321
| -460.158522
| -460.157578
| -460.206404
| 36.724
|
CC(CO)C(C=O)C=O
|
CC(CO)C(C=O)C=O
| true
|
CCC(C)C(CC)CC
| 130.143
| 31.8678
| -0.3712
| 3
| 1
|
|
47,084
| 3.21048
| 1.55314
| 1.09276
| 6.0796
| 73.38
| -0.214
| -0.0265
| 0.1875
| 1,048.4023
| 0.127745
| -437.926596
| -437.919628
| -437.918684
| -437.958109
| 26.947
|
O=C1OCC2CNC=C12
|
O=C1OCC2CNC=C12
| true
|
CC1CCC2CCCC12
|
O=C1OCC2CNC=C12
| 125.127
| 30.5347
| -0.3535
| 3
| 1
|
110,580
| 3.09781
| 1.27089
| 1.05948
| 1.7308
| 86.76
| -0.2248
| 0.082
| 0.3068
| 1,248.7967
| 0.193755
| -367.127002
| -367.118232
| -367.117288
| -367.160271
| 34.092
|
CCC1C2C3CN2C13C
|
CCC1C2C3CN2C13C
| true
|
CCC1C2C3CC2C13C
|
C1C2C3CN2C13
| 123.199
| 36.17
| 1.0989
| 1
| 0
|
45,777
| 3.55195
| 1.13071
| 0.89405
| 1.4495
| 67.83
| -0.2718
| -0.0366
| 0.2352
| 1,215.8114
| 0.100171
| -436.694572
| -436.686645
| -436.685701
| -436.727787
| 28.649
|
O=C1OC=NC1CC#C
|
C#CCC1N=COC1=O
| false
|
CCCC1CCCC1C
|
O=C1CN=CO1
| 123.111
| 31.822
| -0.0366
| 3
| 0
|
71,743
| 2.88923
| 2.21091
| 1.67588
| 1.2407
| 72.28
| -0.2252
| 0.0775
| 0.3027
| 855.8312
| 0.150379
| -401.906109
| -401.899802
| -401.898858
| -401.93631
| 27.009
|
CC12CN3C4C3C1OC24
|
CC12CN3C4C3C1OC42
| false
|
CC12CC3C4C3C1CC42
|
C1C2C3OC2C2C3N12
| 123.155
| 31.05
| -0.1599
| 2
| 0
|
14,591
| 4.09677
| 1.0915
| 0.86643
| 5.1235
| 64.86
| -0.2736
| -0.0377
| 0.2359
| 1,216.0787
| 0.095293
| -394.817372
| -394.809334
| -394.808389
| -394.850785
| 27.018
|
O=CNC=NCC#N
|
N#CCN=CNC=O
| false
|
CCCCCCCC
| 111.104
| 28.1717
| -0.71572
| 3
| 1
|
|
43,645
| 3.64263
| 1.06892
| 0.86602
| 3.1636
| 79.54
| -0.2483
| -0.0358
| 0.2124
| 1,291.6403
| 0.123889
| -400.737785
| -400.729609
| -400.728665
| -400.77107
| 30.635
|
N=C1OC(CC#C)C=C1
|
C#CCC1C=CC(=N)O1
| false
|
CCCC1CCC(C)C1
|
N=C1C=CCO1
| 121.139
| 35.1897
| 0.94197
| 2
| 1
|
53,824
| 3.90549
| 0.94157
| 0.80331
| 2.9526
| 74.58
| -0.2492
| -0.054
| 0.1952
| 1,441.0724
| 0.145094
| -439.086877
| -439.077384
| -439.076439
| -439.12245
| 33.711
|
CC(=O)C(=N)OC1CC1
|
CC(=O)C(=N)OC1CC1
| true
|
CC(C)C(C)CC1CC1
|
C1CC1
| 127.143
| 32.5147
| 0.73167
| 3
| 1
|
21,557
| 4.15564
| 1.91472
| 1.31162
| 1.6512
| 67.37
| -0.2121
| -0.0579
| 0.1542
| 859.852
| 0.097886
| -390.947071
| -390.940375
| -390.939431
| -390.977691
| 25.881
|
NC1=CC(=N)NN=N1
|
N=c1cc(N)nn[nH]1
| false
|
CC1CCCC(C)C1
|
N=c1ccnn[nH]1
| 111.108
| 26.6498
| -1.13363
| 4
| 3
|
76,532
| 2.62631
| 1.26962
| 1.21509
| 1.3971
| 71.32
| -0.2475
| -0.0353
| 0.2122
| 1,122.4078
| 0.133356
| -458.936426
| -458.927511
| -458.926567
| -458.970222
| 32.449
|
CC1C(O)C11OCC1=O
|
CC1C(O)C12OCC2=O
| false
|
CC1CCC12C(C)C2C
|
O=C1COC12CC2
| 128.127
| 28.8608
| -0.6649
| 3
| 1
|
88,358
| 2.15067
| 1.36523
| 0.91636
| 3.5054
| 79.15
| -0.2469
| 0.0106
| 0.2575
| 1,264.8256
| 0.133703
| -380.804736
| -380.795285
| -380.794341
| -380.83949
| 33.919
|
CN1CC1C(C#C)C#N
|
C#CC(C#N)C1CN1C
| false
|
CCC(CC)C1CC1C
|
C1CN1
| 120.155
| 34.354
| 0.07338
| 2
| 0
|
129,979
| 4.75916
| 0.88182
| 0.78957
| 5.1521
| 65.08
| -0.2469
| -0.0291
| 0.2178
| 1,369.5215
| 0.100396
| -470.023333
| -470.015045
| -470.014101
| -470.057426
| 29.191
|
NC1=NC(CC=O)=NO1
|
Nc1nc(CC=O)no1
| false
|
CCCC1CCC(C)C1
|
c1ncon1
| 127.103
| 28.4784
| -0.6068
| 5
| 1
|
76,047
| 2.46352
| 1.29194
| 1.08403
| 1.7703
| 82.34
| -0.242
| 0.0395
| 0.2815
| 1,202.0402
| 0.157229
| -385.82041
| -385.811194
| -385.81025
| -385.85445
| 34.107
|
CC1C(C#C)C11COC1
|
C#CC1C(C)C12COC2
| false
|
CCC1C(C)C12CCC2
|
C1CC12COC2
| 122.167
| 34.739
| 0.9021
| 1
| 0
|
73,488
| 2.51861
| 2.17748
| 1.57253
| 0.972
| 73.34
| -0.2266
| 0.0687
| 0.2953
| 905.384
| 0.161899
| -423.014097
| -423.007241
| -423.006297
| -423.044771
| 29.178
|
OC12CCC3OC1CC23
|
OC12CCC3OC1CC32
| false
|
CC12CCC3CC1CC32
|
C1CC2C3CC2C1O3
| 126.155
| 30.9518
| 0.2986
| 2
| 1
|
126,962
| 6.47157
| 0.80157
| 0.72145
| 4.8959
| 73.94
| -0.2117
| 0.0359
| 0.2476
| 1,546.1311
| 0.136455
| -451.321309
| -451.312412
| -451.311468
| -451.355431
| 32.354
|
CCNC1=NOC(=N)N1
|
CCNc1noc(=N)[nH]1
| false
|
CCCC1CCC(C)C1
|
N=c1[nH]cno1
| 128.135
| 30.8721
| -0.08603
| 4
| 3
|
82,345
| 2.32049
| 1.68862
| 1.34616
| 4.1261
| 74.05
| -0.2248
| 0.0218
| 0.2466
| 1,017.4775
| 0.150503
| -398.113521
| -398.105482
| -398.104537
| -398.145933
| 31.369
|
NC1C2CC2NC1C#N
|
N#CC1NC2CC2C1N
| false
|
CCC1CC2CC2C1C
|
C1CC2CC2N1
| 123.159
| 32.4071
| -0.80242
| 3
| 2
|
122,197
| 3.5235
| 0.81298
| 0.77615
| 2.1192
| 83.21
| -0.2485
| 0.0794
| 0.3279
| 1,627.3305
| 0.20418
| -425.414752
| -425.404561
| -425.403617
| -425.450465
| 37.683
|
CCOCC1(O)CCC1
|
CCOCC1(O)CCC1
| true
|
CCCCC1(C)CCC1
|
C1CCC1
| 130.187
| 35.2938
| 0.9379
| 2
| 1
|
83,275
| 2.59461
| 1.2501
| 1.12944
| 1.4529
| 84.66
| -0.2522
| 0.0711
| 0.3233
| 1,232.0573
| 0.207664
| -388.293968
| -388.284976
| -388.284032
| -388.327264
| 35.449
|
CC1C2CCC(O)CC12
|
CC1C2CCC(O)CC12
| true
|
CC1CCC2C(C)C2C1
|
C1CCC2CC2C1
| 126.199
| 36.0018
| 1.4133
| 1
| 1
|
110,743
| 2.51743
| 1.27615
| 1.07398
| 4.1361
| 75.98
| -0.2691
| 0.0043
| 0.2734
| 1,230.6289
| 0.157679
| -423.035512
| -423.026328
| -423.025384
| -423.069762
| 33.501
|
CCC1C2OC(=O)C12C
|
CCC1C2OC(=O)C12C
| true
|
CCC1C2CC(C)C12C
|
O=C1OC2CC12
| 126.155
| 31.768
| 0.9579
| 2
| 0
|
3,587
| 4.73112
| 3.26011
| 2.57156
| 1.8629
| 58.88
| -0.2538
| 0.083
| 0.3368
| 579.4512
| 0.127339
| -308.493663
| -308.488413
| -308.487469
| -308.522312
| 21.576
|
C1C2CC3OC3C12
|
C1C2CC2C2OC12
| false
|
C1C2CC2C2CC12
|
C1C2CC2C2OC12
| 96.129
| 24.875
| 0.7936
| 1
| 0
|
95,903
| 2.0786
| 1.59909
| 1.27779
| 3.2931
| 75.32
| -0.2457
| 0.0344
| 0.2801
| 1,092.166
| 0.15976
| -419.221282
| -419.212058
| -419.211114
| -419.25559
| 34.294
|
CC1(NCCC1O)C#N
|
CC1(C#N)NCCC1O
| false
|
CCC1(C)CCCC1C
|
C1CCNC1
| 126.159
| 32.6445
| -0.37712
| 3
| 2
|
26,872
| 3.11377
| 1.45076
| 0.99595
| 7.4673
| 74.14
| -0.2227
| -0.0464
| 0.1762
| 1,123.6777
| 0.112231
| -454.018492
| -454.010003
| -454.009058
| -454.051547
| 31.044
|
CC1=C(N)OC(=O)N=C1
|
Cc1cnc(=O)oc1N
| false
|
CC1CCC(C)C(C)C1
|
O=c1nccco1
| 126.115
| 31.9224
| -0.07458
| 4
| 1
|
105,208
| 2.19273
| 1.52139
| 1.08878
| 4.9102
| 68.23
| -0.24
| 0.0171
| 0.2572
| 1,141.244
| 0.146522
| -476.228321
| -476.218932
| -476.217988
| -476.262406
| 34.563
|
C[NH2+]C1(CC1O)C([O-])=O
|
C[NH2+]C1(C(=O)[O-])CC1O
| false
|
CCC1(C(C)C)CC1C
|
C1CC1
| 131.131
| 26.2112
| -3.5671
| 3
| 2
|
112,984
| 3.92632
| 0.9477
| 0.86658
| 2.6803
| 71.6
| -0.2507
| 0.061
| 0.3117
| 1,367.1845
| 0.158758
| -460.1143
| -460.105516
| -460.104572
| -460.14889
| 32.03
|
OCC1CC(O1)C1CO1
|
OCC1CC(C2CO2)O1
| false
|
CCC1CC(C2CC2)C1
|
C1CC(C2CO2)O1
| 130.143
| 30.1038
| -0.465
| 3
| 1
|
52,719
| 3.17718
| 0.64955
| 0.55646
| 4.572
| 86.61
| -0.2448
| 0.0165
| 0.2612
| 1,961.8841
| 0.156882
| -382.046886
| -382.035929
| -382.034985
| -382.085289
| 37.003
|
CC#CC(C)NCC#N
|
CC#CC(C)NCC#N
| true
|
CCCCC(C)CCC
| 122.171
| 36.5277
| 0.51138
| 2
| 1
|
|
53,285
| 2.46456
| 0.90025
| 0.769
| 2.0553
| 88.63
| -0.244
| 0.0295
| 0.2735
| 1,619.9787
| 0.179134
| -387.056457
| -387.045605
| -387.04466
| -387.093828
| 38.025
|
CC#CC1OC1C(C)C
|
CC#CC1OC1C(C)C
| true
|
CCCC1CC1C(C)C
|
C1CO1
| 124.183
| 36.949
| 1.4331
| 1
| 0
|
117,142
| 4.27804
| 0.76665
| 0.65811
| 1.1183
| 76.59
| -0.2492
| -0.0144
| 0.2347
| 1,658.1498
| 0.157855
| -456.371887
| -456.361433
| -456.360488
| -456.408522
| 35.896
|
CN(C=N)C(=O)CCO
|
CN(C=N)C(=O)CCO
| true
|
CCCC(C)C(C)CC
| 130.147
| 33.2565
| -0.56573
| 3
| 2
|
|
24,870
| 2.02009
| 2.01999
| 1.01002
| 0.0008
| 57.56
| -0.2836
| -0.0154
| 0.2681
| 1,041.3649
| 0.080931
| -506.08897
| -506.081981
| -506.081037
| -506.120828
| 25.883
|
O=C1NC(=O)NC(=O)N1
|
O=c1[nH]c(=O)[nH]c(=O)[nH]1
| false
|
CC1CC(C)CC(C)C1
|
O=c1[nH]c(=O)[nH]c(=O)[nH]1
| 129.075
| 28.3041
| -2.2485
| 3
| 3
|
81,294
| 2.31847
| 1.7496
| 1.60002
| 3.479
| 72.43
| -0.2524
| 0.0137
| 0.266
| 963.5407
| 0.149349
| -439.079409
| -439.071799
| -439.070855
| -439.111345
| 29.643
|
CC1C2COC(=N)C1O2
|
CC1C2COC(=N)C1O2
| true
|
CC1CCC2CC1C2C
|
N=C1OCC2CC1O2
| 127.143
| 31.5037
| 0.39737
| 3
| 1
|
57,583
| 3.01975
| 0.78338
| 0.72234
| 1.5818
| 75.05
| -0.27
| -0.0813
| 0.1888
| 1,558.0504
| 0.106889
| -457.738712
| -457.72825
| -457.727306
| -457.775747
| 34.611
|
CC(O)(C=O)C#CC=O
|
CC(O)(C#CC=O)C=O
| false
|
CCCCC(C)(C)CC
| 126.111
| 30.5278
| -0.8614
| 3
| 1
|
|
37,652
| 3.30866
| 2.39338
| 2.12871
| 0.9679
| 68.04
| -0.2296
| 0.0569
| 0.2866
| 728.8225
| 0.12842
| -400.661291
| -400.65632
| -400.655376
| -400.690316
| 22.537
|
O1C2C3C4C3N3C4C1C23
|
O1C2C3C4C5C1C2N5C34
| false
|
C1C2C3C1C1C4C2C3C14
|
O1C2C3C4C5C1C2N5C34
| 121.139
| 28.844
| -0.5516
| 2
| 0
|
64,710
| 3.89117
| 1.10766
| 1.04562
| 1.9534
| 80.75
| -0.2353
| 0.0498
| 0.2852
| 1,212.9613
| 0.156615
| -385.816792
| -385.807908
| -385.806964
| -385.850096
| 34.397
|
CC1(CC#C)OC2CC12
|
C#CCC1(C)OC2CC21
| false
|
CCCC1(C)CC2CC21
|
C1OC2CC12
| 122.167
| 34.835
| 1.1871
| 1
| 0
|
72,151
| 2.5807
| 2.02485
| 1.78032
| 2.0119
| 69.03
| -0.2085
| 0.0632
| 0.2716
| 864.5001
| 0.150678
| -439.054784
| -439.048235
| -439.047291
| -439.085201
| 27.885
|
OC12CN3CC1OC2C3
|
OC12CN3CC1OC2C3
| true
|
CC12CC3CC1CC2C3
|
C1C2OC3CN1CC23
| 127.143
| 30.0508
| -1.1859
| 3
| 1
|
102,407
| 1.60673
| 1.21355
| 1.1854
| 1.0724
| 91.89
| -0.2435
| 0.0809
| 0.3244
| 1,417.4245
| 0.249064
| -390.693798
| -390.681711
| -390.680767
| -390.730651
| 44.267
|
CCC(CC)(CC)OC
|
CCC(CC)(CC)OC
| true
|
CCC(CC)(CC)CC
| 130.231
| 40.613
| 2.6016
| 1
| 0
|
|
67,432
| 2.72668
| 1.52765
| 1.26548
| 5.2654
| 71.56
| -0.2331
| -0.0195
| 0.2137
| 1,018.2692
| 0.123955
| -437.816909
| -437.809276
| -437.808332
| -437.848998
| 29.409
|
OC12C3CC1NC23C=O
|
O=CC12NC3CC1C32O
| false
|
CCC12CC3CC1C32C
|
C1C2NC3C1C23
| 125.127
| 28.7755
| -1.3395
| 3
| 2
|
55,588
| 4.21269
| 0.78407
| 0.70759
| 2.7689
| 70.38
| -0.2596
| -0.0404
| 0.2192
| 1,562.9521
| 0.120897
| -475.073171
| -475.063388
| -475.062444
| -475.110401
| 32.782
|
CC(=O)CC(=O)OC=N
|
CC(=O)CC(=O)OC=N
| true
|
CCCC(C)CC(C)C
| 129.115
| 30.1737
| 0.11577
| 4
| 1
|
|
60,200
| 3.42919
| 0.75177
| 0.67709
| 2.7841
| 81.12
| -0.2591
| -0.0403
| 0.2189
| 1,714.3494
| 0.17921
| -424.220847
| -424.210559
| -424.209615
| -424.257452
| 36.674
|
CC(C)CC1OC1C=O
|
CC(C)CC1OC1C=O
| true
|
CCC1CC1CC(C)C
|
C1CO1
| 128.171
| 34.18
| 0.9988
| 2
| 0
|
110,081
| 2.02778
| 1.34611
| 1.01471
| 3.9775
| 76.79
| -0.2419
| -0.0232
| 0.2187
| 1,232.4508
| 0.132378
| -421.770375
| -421.760816
| -421.759872
| -421.805141
| 33.992
|
COC1C(C=O)C1C#C
|
C#CC1C(C=O)C1OC
| false
|
CCC1C(CC)C1CC
|
C1CC1
| 124.139
| 32.674
| 0.0795
| 2
| 0
|
32,797
| 3.22246
| 1.06983
| 0.83623
| 2.3767
| 79.32
| -0.1797
| 0.0425
| 0.2222
| 1,391.9208
| 0.161368
| -415.415512
| -415.406148
| -415.405204
| -415.450503
| 34.119
|
CCNC1=C(N)NC=N1
|
CCNc1nc[nH]c1N
| false
|
CCCC1CCCC1C
|
c1c[nH]cn1
| 126.163
| 37.1638
| 0.4237
| 3
| 3
|
48,769
| 3.10042
| 1.46577
| 1.12874
| 5.5044
| 59.79
| -0.2788
| -0.0505
| 0.2283
| 1,017.0855
| 0.088189
| -493.729895
| -493.722784
| -493.721839
| -493.761887
| 26.175
|
O=CC12CC1OC(=O)O2
|
O=CC12CC1OC(=O)O2
| true
|
CCC12CC(C)CC1C2
|
O=C1OC2CC2O1
| 128.083
| 24.766
| -0.1368
| 4
| 0
|
71,792
| 3.02368
| 1.95104
| 1.79031
| 0.3585
| 69.65
| -0.2313
| 0.0616
| 0.2928
| 836.2864
| 0.137277
| -421.745766
| -421.739477
| -421.738533
| -421.775935
| 27.04
|
OC12CC3C4OC1C4C23
|
OC12CC3C4OC1C4C32
| false
|
CC12CC3C4CC1C4C32
|
C1C2C3OC4C1C2C34
| 124.139
| 28.6978
| -0.2356
| 2
| 1
|
45,209
| 3.27394
| 1.83691
| 1.46327
| 3.8889
| 68.9
| -0.2589
| 0.0032
| 0.2621
| 893.8276
| 0.126994
| -437.865395
| -437.859101
| -437.858157
| -437.896064
| 25.597
|
N=C1OC2CC3OC1C23
|
N=C1OC2CC3OC1C23
| true
|
CC1CC2CC3CC1C23
|
N=C1OC2CC3OC1C23
| 125.127
| 29.3677
| 0.14977
| 3
| 1
|
4,622
| 5.71464
| 1.59351
| 1.25595
| 7.8031
| 67.68
| -0.2288
| -0.0273
| 0.2015
| 914.4672
| 0.109196
| -378.774585
| -378.767621
| -378.766676
| -378.806296
| 25.026
|
CN1C=CC(=O)N=C1
|
Cn1ccc(=O)nc1
| false
|
CC1CCC(C)CC1
|
O=c1cc[nH]cn1
| 110.116
| 29.478
| -0.2197
| 3
| 0
|
7,645
| 3.77418
| 1.54737
| 1.34104
| 4.008
| 68.26
| -0.2447
| -0.0281
| 0.2165
| 979.8286
| 0.152921
| -384.952048
| -384.943838
| -384.942894
| -384.985263
| 30.442
|
CC(=O)C1CC(O)C1
|
CC(=O)C1CC(O)C1
| true
|
CC1CC(C(C)C)C1
|
C1CCC1
| 114.144
| 29.4118
| 0.3463
| 2
| 1
|
84,504
| 2.91662
| 1.67143
| 1.36031
| 0.2683
| 88.26
| -0.2343
| 0.0143
| 0.2486
| 1,036.1579
| 0.185117
| -349.884232
| -349.876923
| -349.875979
| -349.9155
| 30.803
|
CC1C=CC23CC(C2)C13
|
CC1C=CC23CC(C2)C13
| true
|
CC1CCC23CC(C2)C13
|
C1=CC23CC(C2)C3C1
| 120.195
| 36.951
| 2.2185
| 0
| 0
|
51,599
| 2.89302
| 1.06749
| 0.92689
| 4.7495
| 72.8
| -0.2287
| -0.0019
| 0.2268
| 1,283.4583
| 0.136009
| -455.141369
| -455.13261
| -455.131666
| -455.175722
| 31.534
|
N=COC1CC1NC=O
|
N=COC1CC1NC=O
| true
|
CCCC1CC1CCC
|
C1CC1
| 128.131
| 31.2614
| -0.50303
| 3
| 2
|
113,812
| 2.88196
| 1.02061
| 0.92085
| 3.0288
| 71.63
| -0.2621
| 0.0705
| 0.3326
| 1,345.5395
| 0.156866
| -460.11116
| -460.101606
| -460.100662
| -460.146631
| 34.247
|
CC1OC1C1OC1CO
|
CC1OC1C1OC1CO
| true
|
CCC1CC1C1CC1C
|
C1OC1C1CO1
| 130.143
| 30.0818
| -0.4666
| 3
| 1
|
62,002
| 3.94458
| 0.68376
| 0.64145
| 5.6835
| 69.97
| -0.2594
| 0.011
| 0.2704
| 1,696.8171
| 0.134268
| -455.188225
| -455.177976
| -455.177032
| -455.224989
| 35.35
|
NC(=O)CCC(O)C#N
|
N#CC(O)CCC(N)=O
| false
|
CCC(C)CCC(C)C
| 128.131
| 30.0482
| -0.86362
| 3
| 2
|
|
129,719
| 3.53056
| 1.29011
| 0.94963
| 5.8031
| 67.83
| -0.2334
| -0.0369
| 0.1965
| 1,142.9868
| 0.102143
| -470.026374
| -470.018394
| -470.01745
| -470.05894
| 29.166
|
NC1=C(O)N(C=O)N=C1
|
Nc1cnn(C=O)c1O
| false
|
CCC1CCC(C)C1C
|
c1cn[nH]c1
| 127.103
| 30.4527
| -0.7908
| 5
| 2
|
80,727
| 3.70769
| 1.06219
| 0.97515
| 5.3588
| 73.03
| -0.2285
| 0.0257
| 0.2542
| 1,219.4392
| 0.136015
| -417.957358
| -417.94907
| -417.948125
| -417.990704
| 30.901
|
OC1C2CN(CC#N)C12
|
N#CCN1CC2C(O)C21
| false
|
CCCC1CC2C(C)C12
|
C1NC2CC12
| 124.143
| 30.4708
| -0.81512
| 3
| 1
|
115,913
| 3.59129
| 1.11544
| 0.94005
| 2.4561
| 82.31
| -0.2395
| 0.071
| 0.3106
| 1,326.0875
| 0.196051
| -404.335626
| -404.327003
| -404.326058
| -404.36891
| 33.563
|
CCC1CC2NC2CO1
|
CCC1CC2NC2CO1
| true
|
CCC1CCC2CC2C1
|
C1CC2NC2CO1
| 127.187
| 35.3597
| 0.5257
| 2
| 1
|
125,059
| 3.0392
| 1.31852
| 0.99037
| 4.7699
| 76.3
| -0.2248
| -0.0045
| 0.2203
| 1,187.4333
| 0.138043
| -414.168876
| -414.160641
| -414.159697
| -414.202707
| 29.692
|
CC1=C(N=NN1)C1CN1
|
Cc1[nH]nnc1C1CN1
| false
|
CC1CCCC1C1CC1
|
c1[nH]nnc1C1CN1
| 124.147
| 31.8634
| -0.24258
| 3
| 2
|
71,153
| 2.62073
| 1.85188
| 1.45946
| 1.6725
| 78.57
| -0.2446
| 0.0923
| 0.3369
| 972.5455
| 0.159008
| -385.818822
| -385.811228
| -385.810283
| -385.850389
| 30.792
|
CC12CC3C(C13)C21CO1
|
CC12CC3C1C3C21CO1
| false
|
CC12CC3C1C3C21CC1
|
C1C2C3C1C1(CO1)C23
| 122.167
| 31.877
| 1.0412
| 1
| 0
|
39,050
| 2.48627
| 2.00435
| 1.35623
| 1.4442
| 76.07
| -0.2262
| -0.0075
| 0.2187
| 964.7003
| 0.149752
| -401.89241
| -401.88528
| -401.884336
| -401.92373
| 28.717
|
C1C2C3OC3C=CCN12
|
C1=CC2OC2C2CN2C1
| false
|
C1CC2CC2C2CC2C1
|
C1=CC2OC2C2CN2C1
| 123.155
| 33.162
| 0.0078
| 2
| 0
|
42,366
| 1.94307
| 1.40284
| 0.93111
| 2.2147
| 77.68
| -0.2437
| -0.0267
| 0.2171
| 1,274.2718
| 0.145506
| -401.899644
| -401.890166
| -401.889222
| -401.934985
| 34.085
|
O=C(CC#C)CC1CN1
|
C#CCC(=O)CC1CN1
| false
|
CCCC(C)CC1CC1
|
C1CN1
| 123.155
| 34.8647
| -0.0593
| 2
| 1
|
59,813
| 4.30135
| 0.66754
| 0.60168
| 2.6375
| 83.65
| -0.2394
| 0.0097
| 0.2491
| 1,869.8183
| 0.169868
| -436.521462
| -436.51103
| -436.510086
| -436.557493
| 37.832
|
CC(C)N=CNC(N)=O
|
CC(C)N=CNC(N)=O
| true
|
CC(C)CCCC(C)C
| 129.163
| 36.3471
| 0.0914
| 2
| 2
|
|
46,556
| 4.04437
| 1.17338
| 1.08015
| 4.8128
| 71.82
| -0.2595
| 0.0531
| 0.3126
| 1,152.6475
| 0.149727
| -439.133376
| -439.125708
| -439.124764
| -439.165813
| 29.61
|
O=C1NCC2(CCC2)O1
|
O=C1NCC2(CCC2)O1
| true
|
CC1CCC2(CCC2)C1
|
O=C1NCC2(CCC2)O1
| 127.143
| 31.0657
| 0.6489
| 2
| 1
|
93,891
| 2.74623
| 1.39355
| 1.12132
| 1.682
| 84.69
| -0.2567
| 0.0826
| 0.3393
| 1,209.0233
| 0.207085
| -388.302332
| -388.293469
| -388.292525
| -388.33543
| 34.966
|
CC1CCC(C)C2OC12
|
CC1CCC(C)C2OC12
| true
|
CC1CCC(C)C2CC12
|
C1CCC2OC2C1
| 126.199
| 36.223
| 1.8198
| 1
| 0
|
68,657
| 4.06199
| 1.06692
| 0.98175
| 4.0449
| 73.48
| -0.2493
| 0.0242
| 0.2736
| 1,217.5317
| 0.147351
| -439.060866
| -439.052369
| -439.051424
| -439.094524
| 32.241
|
OC12CC(C1)(C2)NC=O
|
O=CNC12CC(O)(C1)C2
| false
|
CCCC12CC(C)(C1)C2
|
C1C2CC1C2
| 127.143
| 30.7315
| -0.6002
| 2
| 2
|
89,866
| 3.77198
| 0.99621
| 0.88064
| 5.0802
| 79.03
| -0.2296
| 0.0116
| 0.2412
| 1,338.9468
| 0.147534
| -398.082556
| -398.073926
| -398.072982
| -398.116126
| 31.887
|
CN1CC2(C1)NC2C#N
|
CN1CC2(C1)NC2C#N
| true
|
CCC1CC12CC(C)C2
|
C1NCC12CN2
| 123.159
| 32.7647
| -0.83402
| 3
| 1
|
43,862
| 3.89632
| 1.02019
| 0.89347
| 2.7697
| 67.53
| -0.2653
| -0.0487
| 0.2166
| 1,233.7307
| 0.098465
| -436.675189
| -436.66723
| -436.666286
| -436.708468
| 29.071
|
O=C1CC2(C1)OC2C#N
|
N#CC1OC12CC(=O)C2
| false
|
CCC1CC12CC(C)C2
|
O=C1CC2(CO2)C1
| 123.111
| 27.458
| 0.01048
| 3
| 0
|
50,715
| 3.06195
| 1.19022
| 0.90164
| 2.8112
| 78.02
| -0.244
| -0.0258
| 0.2182
| 1,272.9397
| 0.15931
| -423.030789
| -423.022212
| -423.021268
| -423.064772
| 31.527
|
O=CC1COCC=CC1
|
O=CC1CC=CCOC1
| false
|
CCC1CCCCCC1
|
C1=CCOCCC1
| 126.155
| 34.13
| 0.778
| 2
| 0
|
97,242
| 2.53661
| 1.55644
| 1.02826
| 4.7914
| 74.88
| -0.2503
| -0.0325
| 0.2178
| 1,152.6845
| 0.136098
| -455.149046
| -455.140426
| -455.139482
| -455.183371
| 30.696
|
CN=C1OCCOC1=N
|
CN=C1OCCOC1=N
| true
|
CCC1CCCCC1C
|
N=C1OCCOC1=N
| 128.131
| 32.9897
| 0.03877
| 4
| 1
|
102,768
| 2.32172
| 0.87581
| 0.6863
| 3.8637
| 86.49
| -0.2445
| 0.0255
| 0.2699
| 1,698.7861
| 0.168271
| -403.157917
| -403.146692
| -403.145748
| -403.19733
| 37.723
|
CCC(NC=O)C#CC
|
CC#CC(CC)NC=O
| false
|
CCCC(CC)CCC
| 125.171
| 36.7287
| 0.5343
| 1
| 1
|
|
44,202
| 3.81541
| 1.12977
| 1.103
| 3.473
| 80.83
| -0.2359
| -0.0069
| 0.2291
| 1,181.1354
| 0.159486
| -385.870216
| -385.862381
| -385.861437
| -385.902859
| 30.635
|
O=C1CC2C1C21CCC1
|
O=C1CC2C1C21CCC1
| true
|
CC1CC2C1C21CCC1
|
O=C1CC2C1C21CCC1
| 122.167
| 32.888
| 1.3755
| 1
| 0
|
109,746
| 2.62981
| 1.082
| 0.99322
| 2.0117
| 77.64
| -0.2301
| -0.0289
| 0.2012
| 1,318.9614
| 0.168106
| -440.262148
| -440.251794
| -440.25085
| -440.297825
| 36.878
|
CN1C(CO)C1C(C)=O
|
CC(=O)C1C(CO)N1C
| false
|
CCC1C(C)C1C(C)C
|
C1CN1
| 129.159
| 33.1058
| -0.7497
| 3
| 1
|
53,170
| 3.09073
| 1.03503
| 0.872
| 2.5396
| 75.77
| -0.2327
| -0.0345
| 0.1982
| 1,341.0645
| 0.10989
| -420.568297
| -420.559529
| -420.558585
| -420.604056
| 30.339
|
CC#CC1C2OC2C1=O
|
CC#CC1C(=O)C2OC12
| false
|
CCCC1C(C)C2CC12
|
O=C1CC2OC12
| 122.123
| 30.608
| -0.024
| 2
| 0
|
31,491
| 3.21918
| 1.14104
| 0.85237
| 3.2227
| 73.11
| -0.1993
| 0.0086
| 0.2079
| 1,322.6186
| 0.135319
| -455.179833
| -455.17022
| -455.169275
| -455.214974
| 33.519
|
CC1=C(N)N=C(CO)O1
|
Cc1oc(CO)nc1N
| false
|
CCC1CC(C)C(C)C1
|
c1cocn1
| 128.131
| 31.5752
| 0.05752
| 4
| 2
|
109,283
| 2.89698
| 1.21261
| 0.91026
| 4.779
| 75.47
| -0.2231
| 0.0035
| 0.2266
| 1,287.5275
| 0.148464
| -439.146173
| -439.137446
| -439.136501
| -439.180228
| 31.885
|
CCC1=CCOC(=O)N1
|
CCC1=CCOC(=O)N1
| true
|
CCC1CCCC(C)C1
|
O=C1NC=CCO1
| 127.143
| 32.8577
| 1.0201
| 2
| 1
|
61,440
| 3.19804
| 0.96093
| 0.79012
| 14.8144
| 79.12
| -0.1732
| -0.0481
| 0.1251
| 1,402.4412
| 0.146677
| -472.41025
| -472.400888
| -472.399944
| -472.445002
| 34.949
|
NC(CC([O-])=O)C(N)=[NH2+]
|
NC(=[NH2+])C(N)CC(=O)[O-]
| false
|
CC(C)CC(C)C(C)C
| 131.135
| 28.7192
| -4.43
| 3
| 3
|
|
111,341
| 2.43244
| 1.55466
| 1.13401
| 2.2456
| 76.35
| -0.2415
| 0.0747
| 0.3162
| 1,138.0515
| 0.157605
| -422.950761
| -422.942193
| -422.941249
| -422.984229
| 32.094
|
COC1C2OC2C11CC1
|
COC1C2OC2C12CC2
| false
|
CCC1C2CC2C12CC2
|
C1CC12CC1OC12
| 126.155
| 31.125
| 0.5626
| 2
| 0
|
96,218
| 2.79569
| 1.35553
| 0.96602
| 3.9378
| 80.39
| -0.2529
| -0.061
| 0.1919
| 1,214.0667
| 0.160519
| -423.063955
| -423.055766
| -423.054822
| -423.096677
| 31.707
|
OC1CCCC=C1C=O
|
O=CC1=CCCCC1O
| false
|
CCC1CCCCC1C
|
C1=CCCCC1
| 126.155
| 34.0048
| 0.6565
| 2
| 1
|
112,837
| 2.82584
| 1.13647
| 0.91926
| 1.4367
| 84.92
| -0.2521
| 0.0758
| 0.3279
| 1,368.2647
| 0.206763
| -388.295026
| -388.285848
| -388.284904
| -388.328817
| 35.8
|
CCC1CC(O)C2CC12
|
CCC1CC(O)C2CC12
| true
|
CCC1CC(C)C2CC12
|
C1CC2CC2C1
| 126.199
| 36.0018
| 1.4133
| 1
| 1
|
131,798
| 6.68224
| 0.77577
| 0.70111
| 4.3052
| 59.89
| -0.2845
| -0.0171
| 0.2674
| 1,488.8939
| 0.099691
| -510.973226
| -510.964909
| -510.963964
| -511.007517
| 28.652
|
OCCC1=NOC(=O)O1
|
O=c1onc(CCO)o1
| false
|
CCCC1CCC(C)C1
|
O=c1ocno1
| 131.087
| 25.8288
| -0.8374
| 5
| 1
|
62,638
| 2.71667
| 1.61665
| 1.18502
| 0.1949
| 90.65
| -0.2751
| 0.0958
| 0.3709
| 1,149.0343
| 0.20441
| -351.092482
| -351.083401
| -351.082457
| -351.125493
| 36.159
|
CC1(C)C2C3CC2(C)C13
|
CC1(C)C2C3CC2(C)C31
| false
|
CC1(C)C2C3CC2(C)C31
|
C1C2C3CC2C13
| 122.211
| 36.975
| 2.2984
| 0
| 0
|
94,130
| 1.9241
| 1.58149
| 1.25693
| 2.0112
| 80.81
| -0.2581
| -0.0032
| 0.2549
| 1,117.8882
| 0.132157
| -384.594762
| -384.585314
| -384.584369
| -384.629136
| 34.858
|
CC1COC1(C#C)C#C
|
C#CC1(C#C)OCC1C
| false
|
CCC1(CC)CCC1C
|
C1COC1
| 120.151
| 35.513
| 0.6579
| 1
| 0
|
75,506
| 2.2047
| 1.73567
| 1.07418
| 0.2046
| 91.68
| -0.2236
| 0.0333
| 0.2569
| 1,205.1832
| 0.208213
| -351.173669
| -351.165274
| -351.16433
| -351.206311
| 33.702
|
CC1=CCCC2CCC12
|
CC1=CCCC2CCC12
| true
|
CC1CCCC2CCC12
|
C1=CC2CCC2CC1
| 122.211
| 39.205
| 2.7527
| 0
| 0
|
13,497
| 3.23132
| 1.66049
| 1.42604
| 3.4165
| 64.24
| -0.2214
| 0.005
| 0.2264
| 943.3889
| 0.141648
| -401.002689
| -400.994436
| -400.993492
| -401.035632
| 29.406
|
CN(C)C1COC1=O
|
CN(C)C1COC1=O
| true
|
CC(C)C1CCC1C
|
O=C1CCO1
| 115.132
| 28.434
| -0.5266
| 3
| 0
|
110,608
| 2.98467
| 1.21343
| 1.08091
| 1.6165
| 85.66
| -0.2472
| 0.092
| 0.3392
| 1,253.3196
| 0.194495
| -367.162969
| -367.154019
| -367.153075
| -367.196527
| 34.704
|
CCC1C2C3NC3(C)C12
|
CCC1C2C3NC3(C)C12
| true
|
CCC1C2C3CC3(C)C12
|
C1C2C1C1NC21
| 123.199
| 36.0897
| 1.0027
| 1
| 1
|
9,964
| 2.53353
| 1.62469
| 1.45574
| 1.2055
| 71.22
| -0.241
| 0.0697
| 0.3107
| 1,024.0558
| 0.174239
| -386.124543
| -386.114781
| -386.113837
| -386.158515
| 35.919
|
CCC1(O)C(C)C1O
|
CCC1(O)C(C)C1O
| true
|
CCC1(C)C(C)C1C
|
C1CC1
| 116.16
| 30.4116
| 0.1381
| 2
| 2
|
116,036
| 2.40787
| 1.36012
| 0.99494
| 1.0039
| 87.5
| -0.2411
| 0.0248
| 0.2659
| 1,302.1236
| 0.20602
| -388.307688
| -388.298268
| -388.297324
| -388.341577
| 36.126
|
CCC1OCC=CC1C
|
CCC1OCC=CC1C
| true
|
CCC1CCCCC1C
|
C1=CCOCC1
| 126.199
| 38.335
| 1.9875
| 1
| 0
|
405
| 6.13748
| 3.07004
| 2.45758
| 1.2031
| 52.54
| -0.2424
| 0.035
| 0.2774
| 544.2268
| 0.094491
| -269.176442
| -269.170213
| -269.169268
| -269.205661
| 23.372
|
OC1(CC1)C#C
|
C#CC1(O)CC1
| false
|
CCC1(C)CC1
|
C1CC1
| 82.102
| 23.0168
| 0.1445
| 1
| 1
|
17,669
| 3.86537
| 1.48573
| 1.28898
| 1.2213
| 67.85
| -0.2549
| 0.0783
| 0.3332
| 992.7335
| 0.152037
| -384.898957
| -384.890535
| -384.88959
| -384.931534
| 31.445
|
CC1(CC1O)C1CO1
|
CC1(C2CO2)CC1O
| false
|
CC1CC1(C)C1CC1
|
C1CC1C1CO1
| 114.144
| 28.4708
| 0.1561
| 2
| 1
|
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