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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
61,393
| 3.01046
| 0.93819
| 0.86097
| 6.676
| 75.85
| -0.2811
| 0.0271
| 0.3082
| 1,417.2077
| 0.167861
| -440.302194
| -440.291767
| -440.290822
| -440.337865
| 38.645
|
CC(C)(O)CC(O)C#N
|
CC(C)(O)CC(O)C#N
| true
|
CCC(C)CC(C)(C)C
| 129.159
| 32.5346
| 0.03188
| 3
| 2
|
|
18,617
| 2.95056
| 1.97428
| 1.67054
| 3.2255
| 71.35
| -0.2328
| -0.0096
| 0.2232
| 873.7663
| 0.154828
| -347.830101
| -347.822643
| -347.821699
| -347.861834
| 28.51
|
CC1C2CCC(=O)C12
|
CC1C2CCC(=O)C12
| true
|
CC1CCC2C(C)C12
|
O=C1CCC2CC12
| 110.156
| 30.385
| 1.2314
| 1
| 0
|
56,640
| 2.02712
| 1.50705
| 1.14372
| 4.2187
| 71.85
| -0.2642
| 0.0321
| 0.2963
| 1,146.745
| 0.145211
| -439.078024
| -439.068316
| -439.067372
| -439.112512
| 35.855
|
CC(C#N)C1(O)CC1O
|
CC(C#N)C1(O)CC1O
| true
|
CCC(C)C1(C)CC1C
|
C1CC1
| 127.143
| 30.3506
| -0.35822
| 3
| 2
|
44,214
| 4.19154
| 1.16094
| 1.10617
| 3.4581
| 65.31
| -0.2642
| -0.0103
| 0.2539
| 1,089.4816
| 0.112346
| -457.722655
| -457.715411
| -457.714467
| -457.754951
| 26.874
|
O=C1OC2C1C21COC1
|
O=C1OC2C1C21COC1
| true
|
CC1CC2C1C21CCC1
|
O=C1OC2C1C21COC1
| 126.111
| 26.622
| -0.4418
| 3
| 0
|
23,331
| 2.17433
| 1.6194
| 1.08143
| 1.7233
| 75.89
| -0.2474
| 0.0171
| 0.2645
| 1,102.4055
| 0.111176
| -416.634557
| -416.626529
| -416.625584
| -416.66723
| 30.614
|
ON=C1C2NC1C2C#C
|
C#CC1C2NC1C2=NO
| false
|
CCC1C2CC1C2CC
|
N=C1C2CC1N2
| 122.127
| 32.2562
| -0.58
| 3
| 2
|
129,274
| 7.06599
| 0.89497
| 0.80249
| 1.6475
| 56.7
| -0.2708
| -0.0557
| 0.2151
| 1,283.1088
| 0.064284
| -525.812522
| -525.805135
| -525.804191
| -525.845394
| 25.509
|
N=C1ON=C(OC=O)O1
|
N=c1onc(OC=O)o1
| false
|
CCCC1CCC(C)C1
|
N=c1ocno1
| 130.059
| 21.3157
| -0.71773
| 6
| 1
|
66,707
| 2.80721
| 1.73479
| 1.30424
| 5.1569
| 74.26
| -0.2419
| -0.0096
| 0.2323
| 967.9947
| 0.112201
| -379.564635
| -379.557339
| -379.556395
| -379.596328
| 27.969
|
CC12C3C4C1C2(C#N)N34
|
CC12C3C4C1C2(C#N)N43
| false
|
CCC12C3C4C3C1(C)C42
|
C12C3C1N1C2C31
| 118.139
| 29.356
| -0.03512
| 2
| 0
|
36,300
| 3.59222
| 1.15668
| 1.09855
| 4.9563
| 77.16
| -0.2475
| -0.0108
| 0.2367
| 1,142.6276
| 0.137262
| -380.856023
| -380.848399
| -380.847455
| -380.888804
| 29.078
|
N#CCN1C2CC=CC12
|
N#CCN1C2C=CCC21
| false
|
CCCC1C2CCCC12
|
C1=CC2NC2C1
| 120.155
| 33.652
| 0.52268
| 2
| 0
|
80,300
| 2.49128
| 1.51843
| 1.244
| 3.0806
| 67.69
| -0.2537
| 0.0053
| 0.259
| 1,053.2832
| 0.135022
| -458.988579
| -458.980313
| -458.979369
| -459.021284
| 31.489
|
CC1C2OC(=O)CC12O
|
CC1C2OC(=O)CC12O
| true
|
CC1CC2C(C)C2(C)C1
|
O=C1CC2CC2O1
| 128.127
| 28.6108
| -0.3173
| 3
| 1
|
49,796
| 2.65614
| 1.54656
| 1.00365
| 1.7517
| 79.22
| -0.2262
| -0.0203
| 0.2058
| 1,147.5049
| 0.138327
| -418.063153
| -418.055336
| -418.054392
| -418.095656
| 29.653
|
N=CN1C=CCCC1=O
|
N=CN1C=CCCC1=O
| true
|
CCC1CCCCC1C
|
O=C1CCC=CN1
| 124.143
| 34.0037
| 0.72957
| 2
| 1
|
31,485
| 3.1492
| 1.11317
| 0.83984
| 2.9336
| 80.77
| -0.1966
| 0.038
| 0.2346
| 1,384.2172
| 0.158836
| -419.259061
| -419.249147
| -419.248203
| -419.29448
| 34.949
|
CC1=C(C)N=C(CO)N1
|
Cc1nc(CO)[nH]c1C
| false
|
CCC1CC(C)C(C)C1
|
c1c[nH]cn1
| 126.159
| 33.9845
| 0.51884
| 2
| 2
|
32,841
| 5.21183
| 0.77359
| 0.71577
| 1.071
| 83.06
| -0.2261
| 0.0144
| 0.2404
| 1,664.3159
| 0.170722
| -403.204396
| -403.194922
| -403.193977
| -403.239718
| 33.89
|
CCCC1=NC(C)=CO1
|
CCCc1nc(C)co1
| false
|
CCCC1CCC(C)C1
|
c1cocn1
| 125.171
| 35.235
| 1.93552
| 2
| 0
|
105,768
| 2.31985
| 1.35358
| 1.11809
| 1.338
| 83.71
| -0.2577
| 0.0485
| 0.3062
| 1,206.4747
| 0.182607
| -387.070321
| -387.060844
| -387.0599
| -387.104852
| 35.858
|
OCC1(CCCC1)C#C
|
C#CC1(CO)CCCC1
| false
|
CCC1(CC)CCCC1
|
C1CCCC1
| 124.183
| 36.8198
| 1.1723
| 1
| 1
|
111,701
| 2.12158
| 1.44453
| 1.04702
| 3.867
| 81.66
| -0.2349
| 0.0058
| 0.2407
| 1,219.2774
| 0.160058
| -382.040923
| -382.032134
| -382.031189
| -382.074765
| 32.763
|
CCC1C2CNC12C#N
|
CCC1C2CNC12C#N
| true
|
CCC1C2CCC12CC
|
C1NC2CC12
| 122.171
| 33.6177
| 0.50798
| 2
| 1
|
72,612
| 2.1237
| 1.91532
| 1.61788
| 1.2305
| 73.97
| -0.2452
| 0.0777
| 0.3229
| 971.4377
| 0.157565
| -422.976324
| -422.967996
| -422.967052
| -423.008621
| 32.386
|
CC12COC1(C)C1OC21
|
CC12COC1(C)C1OC12
| false
|
CC12CCC1(C)C1CC12
|
C1OC2C1C1OC21
| 126.155
| 31.125
| 0.5626
| 2
| 0
|
32,999
| 5.04257
| 0.9197
| 0.78609
| 2.6039
| 85.16
| -0.2108
| -0.0317
| 0.1791
| 1,448.2776
| 0.14977
| -398.183832
| -398.175374
| -398.17443
| -398.217769
| 30.884
|
CCNC1=NC=CN=C1
|
CCNc1cnccn1
| false
|
CCCC1CCCCC1
|
c1cnccn1
| 123.159
| 36.1957
| 0.9084
| 3
| 1
|
121,987
| 3.33982
| 0.71139
| 0.65851
| 4.2515
| 81.67
| -0.2446
| 0.0373
| 0.2819
| 1,797.8051
| 0.192071
| -441.513864
| -441.502819
| -441.501874
| -441.551787
| 38.173
|
CCOCC(C)NC=O
|
CCOCC(C)NC=O
| true
|
CCCCC(C)CCC
| 131.175
| 35.1547
| 0.1574
| 2
| 1
|
|
36,280
| 4.01884
| 1.06573
| 1.00354
| 0.5962
| 85.2
| -0.2259
| 0.0142
| 0.2401
| 1,239.2447
| 0.159809
| -348.682288
| -348.674467
| -348.673523
| -348.714836
| 31.484
|
C#CCC1C2CC1C=C2
|
C#CCC1C2C=CC1C2
| false
|
CCCC1C2CCC1C2
|
C1=CC2CC1C2
| 118.179
| 37.677
| 1.8318
| 0
| 0
|
11,257
| 5.41296
| 1.28478
| 1.13722
| 1.1849
| 72.05
| -0.2509
| 0.0013
| 0.2522
| 1,034.1281
| 0.130162
| -346.574733
| -346.566996
| -346.566052
| -346.606863
| 29.306
|
OC1CC(C=C1)C#C
|
C#CC1C=CC(O)C1
| false
|
CCC1CCC(C)C1
|
C1=CCCC1
| 108.14
| 32.0868
| 0.5566
| 1
| 1
|
30,532
| 6.82857
| 0.83782
| 0.74982
| 4.0949
| 83.34
| -0.1977
| -0.0165
| 0.1812
| 1,480.5554
| 0.124432
| -434.117841
| -434.108976
| -434.108032
| -434.151797
| 31.561
|
CC1=COC(N=CN)=N1
|
Cc1coc(N=CN)n1
| false
|
CCCC1CCC(C)C1
|
c1cocn1
| 125.131
| 33.5794
| 0.60152
| 3
| 1
|
1,471
| 6.47102
| 1.26155
| 1.14167
| 4.0941
| 68.29
| -0.3142
| 0.0351
| 0.3493
| 1,053.8927
| 0.159135
| -289.872246
| -289.863729
| -289.862785
| -289.905125
| 30.173
|
CCC(C)CC#N
|
CCC(C)CC#N
| true
|
CCCC(C)CC
| 97.161
| 29.685
| 1.94618
| 1
| 0
|
|
48,898
| 3.79736
| 1.43679
| 1.37049
| 2.9244
| 65.92
| -0.2564
| -0.0372
| 0.2192
| 943.0557
| 0.112462
| -457.708096
| -457.701474
| -457.70053
| -457.739328
| 25.982
|
O=CC12CC3OC1C3O2
|
O=CC12CC3OC1C3O2
| true
|
CCC12CC3CC1C3C2
|
C1C2OC3C1OC23
| 126.111
| 26.946
| -0.506
| 3
| 0
|
64,956
| 3.08374
| 1.18802
| 0.99628
| 3.0398
| 77.53
| -0.2474
| -0.0271
| 0.2203
| 1,245.5133
| 0.159301
| -419.174322
| -419.16533
| -419.164386
| -419.208449
| 33.231
|
CC1(CN1)C(=O)C1CN1
|
CC1(C(=O)C2CN2)CN1
| false
|
CC(C1CC1)C1(C)CC1
|
O=C(C1CN1)C1CN1
| 126.159
| 33.2054
| -1.1108
| 3
| 2
|
1,860
| 5.38382
| 1.95351
| 1.61657
| 1.2877
| 58.18
| -0.2601
| 0.0011
| 0.2611
| 762.9675
| 0.125543
| -345.655745
| -345.648913
| -345.647969
| -345.686551
| 25.757
|
OC1CC(O)C=C1
|
OC1C=CC(O)C1
| false
|
CC1CCC(C)C1
|
C1=CCCC1
| 100.117
| 25.7706
| -0.3319
| 2
| 2
|
70,532
| 2.59625
| 1.4741
| 1.16205
| 2.7644
| 78.55
| -0.2418
| -0.0207
| 0.2211
| 1,130.5568
| 0.172171
| -403.164688
| -403.156284
| -403.15534
| -403.197719
| 32.526
|
CC12CC(=O)CCC1N2
|
CC12CC(=O)CCC1N2
| true
|
CC1CCC2CC2(C)C1
|
O=C1CCC2NC2C1
| 125.171
| 34.1867
| 0.4699
| 2
| 1
|
38,753
| 2.29441
| 2.23348
| 1.75026
| 1.2496
| 79.13
| -0.2362
| 0.0737
| 0.3099
| 915.5489
| 0.187864
| -387.107085
| -387.10058
| -387.099635
| -387.137541
| 28.323
|
C1C2CC3CCC1C2O3
|
C1CC2CC3CC1OC23
| false
|
C1CC2CC3CC1CC23
|
C1CC2CC3CC1OC23
| 124.183
| 34.109
| 1.5738
| 1
| 0
|
81,455
| 2.86226
| 1.55537
| 1.4224
| 1.702
| 80.54
| -0.2595
| 0.0888
| 0.3483
| 1,036.7585
| 0.185081
| -387.074849
| -387.067469
| -387.066525
| -387.106101
| 30.838
|
CC1C2CC1C1OC1C2
|
CC1C2CC3OC3C1C2
| false
|
CC1C2CC3CC3C1C2
|
C1C2CC1C1OC1C2
| 124.183
| 34.039
| 1.4297
| 1
| 0
|
123,542
| 4.11876
| 1.55521
| 1.36241
| 2.8786
| 78.04
| -0.2062
| 0.0304
| 0.2367
| 952.1946
| 0.141448
| -380.842798
| -380.836696
| -380.835751
| -380.87317
| 25.586
|
C1C2CC1C1=C2NN=C1
|
c1n[nH]c2c1C1CC2C1
| false
|
C1CC2C3CC(C3)C2C1
|
c1n[nH]c2c1C1CC2C1
| 120.155
| 33.3037
| 1.3843
| 1
| 1
|
109,441
| 2.1556
| 1.44773
| 1.07776
| 2.9532
| 76.7
| -0.2288
| 0.0263
| 0.255
| 1,220.6364
| 0.168303
| -440.303643
| -440.293525
| -440.292581
| -440.338551
| 36.673
|
COC1C(=O)NC1(C)C
|
COC1C(=O)NC1(C)C
| true
|
CCC1C(C)CC1(C)C
|
O=C1CCN1
| 129.159
| 33.0187
| -0.0902
| 2
| 1
|
14,480
| 4.03814
| 2.29686
| 2.27482
| 1.4674
| 61.86
| -0.2375
| 0.0862
| 0.3237
| 703.0686
| 0.132003
| -383.737499
| -383.731519
| -383.730575
| -383.767166
| 24.814
|
CC12CC3C(O1)C3O2
|
CC12CC3C(O1)C3O2
| true
|
CC12CC3C(C1)C3C2
|
C1C2OC3C1C3O2
| 112.128
| 26.258
| 0.5201
| 2
| 0
|
133,550
| 2.96012
| 1.28939
| 1.28926
| 2.2785
| 61.51
| -0.3151
| 0.0958
| 0.4109
| 1,029.557
| 0.121904
| -532.213625
| -532.206178
| -532.205234
| -532.246369
| 28.465
|
FC(F)(F)C12CC(C1)C2
|
FC(F)(F)C12CC(C1)C2
| true
|
CC(C)(C)C12CC(C1)C2
|
C1C2CC1C2
| 136.116
| 25.829
| 2.3488
| 0
| 0
|
105,790
| 2.76996
| 1.3135
| 1.12929
| 2.4864
| 64.57
| -0.2552
| -0.046
| 0.2092
| 1,113.2221
| 0.134673
| -496.09326
| -496.084544
| -496.0836
| -496.127317
| 31.182
|
OCC1(COCO1)C=O
|
O=CC1(CO)COCO1
| false
|
CCC1(CC)CCCC1
|
C1COCO1
| 132.115
| 27.7848
| -1.0793
| 4
| 1
|
132,285
| 2.04157
| 1.81904
| 0.96771
| 2.8272
| 69.92
| -0.2354
| -0.0544
| 0.181
| 1,122.9471
| 0.100206
| -478.020931
| -478.013225
| -478.01228
| -478.053492
| 28.381
|
CC1=NC(F)=CC(=N)O1
|
Cc1nc(F)cc(=N)o1
| false
|
CC1CC(C)CC(C)C1
|
N=c1ccnco1
| 128.106
| 27.0527
| 0.60159
| 3
| 1
|
118,060
| 3.25416
| 0.68095
| 0.59509
| 1.3582
| 93.12
| -0.2617
| 0.0792
| 0.3409
| 1,987.6517
| 0.249713
| -390.698556
| -390.686354
| -390.68541
| -390.73685
| 44.013
|
CCCC(C)C(C)CO
|
CCCC(C)C(C)CO
| true
|
CCCC(C)C(C)CC
| 130.231
| 40.3218
| 2.051
| 1
| 1
|
|
26,553
| 2.37535
| 1.88491
| 1.05558
| 4.1952
| 73.27
| -0.199
| -0.0226
| 0.1764
| 1,056.0531
| 0.114784
| -453.994948
| -453.9871
| -453.986156
| -454.026949
| 30.272
|
NC1=C(N)C(=O)C=CO1
|
Nc1occc(=O)c1N
| false
|
CC1CCCC(C)C1C
|
O=c1ccocc1
| 126.115
| 33.8028
| -0.1958
| 4
| 2
|
7,770
| 3.25261
| 1.64299
| 1.16967
| 1.2592
| 76.72
| -0.2404
| 0.0252
| 0.2656
| 1,059.8362
| 0.178008
| -349.026042
| -349.01793
| -349.016986
| -349.058115
| 31.605
|
CC1CC(O)CC=C1
|
CC1C=CCC(O)C1
| false
|
CC1CCCC(C)C1
|
C1=CCCCC1
| 112.172
| 33.5448
| 1.3334
| 1
| 1
|
97,695
| 2.97321
| 0.79939
| 0.69508
| 5.4874
| 84.46
| -0.2548
| -0.0024
| 0.2524
| 1,661.3736
| 0.134807
| -380.828871
| -380.819208
| -380.818264
| -380.865707
| 33.675
|
CCC#CC1(CN1)C#N
|
CCC#CC1(C#N)CN1
| false
|
CCCCC1(CC)CC1
|
C1CN1
| 120.155
| 34.4137
| 0.26538
| 2
| 1
|
22,652
| 4.5335
| 0.93052
| 0.77718
| 1.4871
| 83.01
| -0.2042
| -0.0811
| 0.1232
| 1,361.8336
| 0.112369
| -453.925097
| -453.91685
| -453.915906
| -453.958156
| 30.241
|
ON=C1CNC(C=O)=C1
|
O=CC1=CC(=NO)CN1
| false
|
CCC1CCC(CC)C1
|
N=C1C=CNC1
| 126.115
| 31.3712
| -0.4974
| 4
| 2
|
102,828
| 2.58579
| 1.05245
| 0.81411
| 2.6309
| 72.34
| -0.2511
| -0.0412
| 0.21
| 1,397.9303
| 0.156965
| -460.141899
| -460.132383
| -460.131439
| -460.177124
| 33.858
|
OCC(CC=O)C1CO1
|
O=CCC(CO)C1CO1
| false
|
CCCC(CC)C1CC1
|
C1CO1
| 130.143
| 30.9968
| -0.4173
| 3
| 1
|
97,123
| 2.39862
| 1.43055
| 1.03344
| 2.3875
| 77.7
| -0.2388
| 0.0203
| 0.2591
| 1,204.6431
| 0.160085
| -419.170053
| -419.161152
| -419.160208
| -419.204355
| 31.878
|
CN=C1OCC1C1CN1
|
CN=C1OCC1C1CN1
| true
|
CCC1CCC1C1CC1
|
N=C1OCC1C1CN1
| 126.159
| 34.5917
| -0.3671
| 3
| 1
|
126,686
| 3.15956
| 1.20707
| 0.95242
| 4.4249
| 75.1
| -0.2062
| -0.03
| 0.1762
| 1,244.1381
| 0.146692
| -435.23231
| -435.223251
| -435.222307
| -435.266812
| 32.273
|
CCN(C)C1=CON=N1
|
CCN(C)c1conn1
| false
|
CCC(C)C1CCCC1
|
c1conn1
| 127.147
| 33.242
| 0.5257
| 4
| 0
|
73,302
| 3.17087
| 1.54537
| 1.34911
| 1.7805
| 74.32
| -0.2358
| 0.0644
| 0.3002
| 1,015.3348
| 0.159018
| -422.997423
| -422.989548
| -422.988604
| -423.029054
| 32.019
|
CC12CC3C1C3(O)CO2
|
CC12CC3C1C3(O)CO2
| true
|
CC12CCC3(C)C(C1)C23
|
C1OC2CC3C1C23
| 126.155
| 30.9038
| 0.1561
| 2
| 1
|
6,685
| 5.19886
| 0.74816
| 0.7305
| 0.7
| 82.53
| -0.247
| 0.0405
| 0.2874
| 1,616.3096
| 0.150539
| -310.613675
| -310.603803
| -310.602859
| -310.650603
| 34.603
|
CC(C)C#CCC#C
|
C#CCC#CC(C)C
| false
|
CCCCCC(C)C
| 106.168
| 36.064
| 1.6691
| 0
| 0
|
|
58,817
| 3.21476
| 1.26234
| 1.09478
| 1.9847
| 81.13
| -0.2257
| 0.0656
| 0.2913
| 1,196.8845
| 0.180953
| -387.016484
| -387.007744
| -387.0068
| -387.049704
| 34.41
|
CC(C)C12CC1C1OC21
|
CC(C)C12CC1C1OC12
| false
|
CC(C)C12CC1C1CC12
|
C1C2C1C1OC21
| 124.183
| 34.039
| 1.4297
| 1
| 0
|
112,234
| 2.08356
| 1.42294
| 0.9372
| 3.9641
| 72.13
| -0.2462
| 0.0228
| 0.269
| 1,221.2348
| 0.122451
| -437.862596
| -437.853381
| -437.852437
| -437.897126
| 33.137
|
OCC1NC(=O)C1C#C
|
C#CC1C(=O)NC1CO
| false
|
CCC1CC(C)C1CC
|
O=C1CCN1
| 125.127
| 31.3395
| -1.2735
| 2
| 2
|
44,555
| 3.587
| 1.56162
| 1.49589
| 6.2789
| 63.8
| -0.249
| 0.06
| 0.309
| 900.0868
| 0.115562
| -453.940685
| -453.934266
| -453.933321
| -453.971513
| 25.752
|
O=C1NC2C3NC3C2O1
|
O=C1NC2C3NC3C2O1
| true
|
CC1CC2C(C1)C1CC21
|
O=C1NC2C3NC3C2O1
| 126.115
| 27.9044
| -1.1826
| 3
| 2
|
24,770
| 3.51575
| 1.81046
| 1.19506
| 0.7483
| 72.74
| -0.2318
| -0.0994
| 0.1324
| 930.0069
| 0.092455
| -415.675326
| -415.669151
| -415.668207
| -415.705984
| 23.97
|
O=C1C=CC2=NC=CN12
|
O=C1C=Cc2nccn21
| false
|
CC1CCC2CCCC12
|
O=C1C=Cc2nccn21
| 120.111
| 31.8875
| 0.5501
| 3
| 0
|
133,242
| 3.31729
| 1.35102
| 0.96577
| 0.9903
| 74.07
| -0.213
| -0.0548
| 0.1582
| 1,128.848
| 0.1133
| -458.102667
| -458.095051
| -458.094107
| -458.134832
| 28.811
|
CN1N=CC(F)=CC1=N
|
Cn1ncc(F)cc1=N
| false
|
CC1CCC(C)C(C)C1
|
N=c1cccn[nH]1
| 127.122
| 29.0207
| 0.03867
| 3
| 1
|
14,517
| 3.45349
| 1.94797
| 1.56315
| 1.0459
| 75.1
| -0.2478
| 0.0913
| 0.3391
| 907.4807
| 0.176805
| -348.94245
| -348.934418
| -348.933474
| -348.974941
| 30.827
|
COC1(C)C2CC1C2
|
COC1(C)C2CC1C2
| true
|
CCC1(C)C2CC1C2
|
C1C2CC1C2
| 112.172
| 31.628
| 1.4313
| 1
| 0
|
16,578
| 3.15363
| 2.62572
| 2.19534
| 1.1868
| 59.02
| -0.2433
| 0.0858
| 0.3291
| 704.6653
| 0.133704
| -420.875167
| -420.86925
| -420.868306
| -420.904998
| 23.605
|
C1OC2COCC1O2
|
C1OCC2OCC1O2
| false
|
C1CC2CCC(C1)C2
|
C1OCC2OCC1O2
| 116.116
| 25.432
| -0.2419
| 3
| 0
|
21,743
| 5.6289
| 2.43403
| 1.69925
| 3.3974
| 56.08
| -0.2505
| -0.0131
| 0.2374
| 673.6706
| 0.076166
| -393.595215
| -393.590215
| -393.589271
| -393.624257
| 19.268
|
O1C=CN2N=CN=C12
|
c1nc2occn2n1
| false
|
C1CC2CCCC2C1
|
c1nc2occn2n1
| 109.088
| 25.253
| 0.3223
| 4
| 0
|
5,079
| 3.21773
| 1.919
| 1.22818
| 0.928
| 75.29
| -0.1877
| 0.0594
| 0.2471
| 994.5622
| 0.153921
| -344.029094
| -344.01999
| -344.019046
| -344.06313
| 32.57
|
CC1=CNC(N)=C1C
|
Cc1c[nH]c(N)c1C
| false
|
CC1CCC(C)C1C
|
c1cc[nH]c1
| 110.16
| 34.6791
| 1.21374
| 1
| 2
|
189
| 9.39188
| 4.18355
| 2.8943
| 4.4195
| 36.02
| -0.253
| 0.0027
| 0.2556
| 406.9334
| 0.050756
| -341.145624
| -341.141349
| -341.140405
| -341.173218
| 15.099
|
O=C1OC=CO1
|
O=c1occo1
| false
|
CC1CCCC1
|
O=c1occo1
| 86.046
| 17.244
| 0.2328
| 3
| 0
|
42,113
| 2.09299
| 1.72694
| 1.09523
| 1.3455
| 86.19
| -0.2336
| -0.01
| 0.2236
| 1,159.6403
| 0.184422
| -387.079532
| -387.071152
| -387.070208
| -387.112243
| 32.871
|
C1COCC=CC=CC1
|
C1=CCCCOCC=C1
| false
|
C1CCCCCCCC1
|
C1=CCCCOCC=C1
| 124.183
| 38.333
| 1.9092
| 1
| 0
|
68,765
| 2.5085
| 1.70049
| 1.20692
| 4.21
| 75.87
| -0.2262
| 0.0296
| 0.2557
| 1,073.0952
| 0.159672
| -419.238973
| -419.230105
| -419.229161
| -419.27204
| 33.611
|
CC12CNC(=O)C1(C)N2
|
CC12CNC(=O)C1(C)N2
| true
|
CC1CCC2(C)CC12C
|
O=C1NCC2NC12
| 126.159
| 32.9554
| -0.7632
| 2
| 2
|
75,082
| 2.32408
| 1.82706
| 1.03377
| 4.6213
| 70.99
| -0.2418
| -0.0266
| 0.2152
| 1,080.8071
| 0.114237
| -450.174114
| -450.166084
| -450.16514
| -450.206895
| 29.627
|
NC1=NCC(=O)N1C=N
|
N=CN1C(=O)CN=C1N
| false
|
CCC1C(C)CCC1C
|
O=C1CN=CN1
| 126.119
| 32.1191
| -1.24963
| 4
| 2
|
105,746
| 2.30409
| 1.33551
| 1.14533
| 3.8762
| 84.97
| -0.3053
| 0.0395
| 0.3448
| 1,231.5897
| 0.195412
| -367.256216
| -367.246674
| -367.24573
| -367.290997
| 35.363
|
CCC1(CCCC1)C#N
|
CCC1(C#N)CCCC1
| false
|
CCC1(CC)CCCC1
|
C1CCCC1
| 123.199
| 36.805
| 2.48038
| 1
| 0
|
40,139
| 2.57254
| 1.55058
| 1.26762
| 1.459
| 82.52
| -0.2372
| 0.0716
| 0.3088
| 1,103.6721
| 0.182865
| -387.051194
| -387.042879
| -387.041935
| -387.08424
| 32.503
|
C1CC11CCC11CCO1
|
C1CC2(CCC23CC3)O1
| false
|
C1CC2(C1)CCC21CC1
|
C1CC2(CCC23CC3)O1
| 124.183
| 34.201
| 1.7195
| 1
| 0
|
85,124
| 1.87788
| 1.65466
| 1.36768
| 2.2525
| 66.97
| -0.2625
| -0.0485
| 0.214
| 1,050.9897
| 0.121279
| -475.026163
| -475.016919
| -475.015975
| -475.060336
| 32.819
|
CC1OC(=N)C1(O)C=O
|
CC1OC(=N)C1(O)C=O
| true
|
CCC1(C)C(C)CC1C
|
N=C1CCO1
| 129.115
| 29.2875
| -0.68763
| 4
| 2
|
98,780
| 3.9986
| 0.97425
| 0.96149
| 1.6957
| 71.76
| -0.2442
| -0.0349
| 0.2094
| 1,281.1366
| 0.147168
| -439.044475
| -439.036014
| -439.03507
| -439.078521
| 31.259
|
OCC(=O)C1CN2CC12
|
O=C(CO)C1CN2CC12
| false
|
CCC(C)C1CC2CC21
|
C1CN2CC12
| 127.143
| 30.9438
| -1.1382
| 3
| 1
|
92,971
| 2.44894
| 1.3613
| 1.11321
| 2.9689
| 81.35
| -0.2082
| -0.0158
| 0.1924
| 1,191.4458
| 0.169301
| -403.164026
| -403.154555
| -403.153611
| -403.198933
| 34.299
|
CN1CC=CC1C(C)=O
|
CC(=O)C1C=CCN1C
| false
|
CC(C)C1CCCC1C
|
C1=CCNC1
| 125.171
| 36.239
| 0.4456
| 2
| 0
|
96,558
| 2.26186
| 1.61253
| 1.15873
| 2.6542
| 74.8
| -0.2461
| 0.0692
| 0.3153
| 1,140.2635
| 0.183114
| -461.354969
| -461.346116
| -461.345172
| -461.38803
| 34.28
|
CC1OCCOCC1O
|
CC1OCCOCC1O
| true
|
CC1CCCCCC1C
|
C1COCCOC1
| 132.159
| 32.2398
| -0.2174
| 3
| 1
|
114,297
| 2.3397
| 1.60692
| 1.17055
| 3.6652
| 72.66
| -0.2559
| 0.0111
| 0.267
| 1,084.4385
| 0.135779
| -417.953475
| -417.945081
| -417.944137
| -417.986862
| 30.541
|
COC1CN2C(C#N)C12
|
COC1CN2C(C#N)C12
| true
|
CCC1CC2C(CC)C12
|
C1CN2CC12
| 124.143
| 30.692
| -0.40862
| 3
| 0
|
11,180
| 3.64127
| 1.57917
| 1.43533
| 2.5975
| 66.15
| -0.2428
| -0.0217
| 0.2212
| 906.4205
| 0.118777
| -362.643539
| -362.636137
| -362.635193
| -362.67547
| 27.761
|
O=C1CNC(C1)C#C
|
C#CC1CC(=O)CN1
| false
|
CCC1CCC(C)C1
|
O=C1CCNC1
| 109.128
| 30.2477
| -0.4494
| 2
| 1
|
77,326
| 2.44272
| 1.45452
| 1.11732
| 3.3483
| 78.31
| -0.2413
| 0.0262
| 0.2675
| 1,138.6339
| 0.147543
| -401.963997
| -401.955054
| -401.95411
| -401.997833
| 32.857
|
CN1C(CCC1=O)C#C
|
C#CC1CCC(=O)N1C
| false
|
CCC1CCC(C)C1C
|
O=C1CCCN1
| 123.155
| 34.625
| 0.2404
| 1
| 0
|
60,278
| 3.76618
| 0.77856
| 0.75031
| 2.859
| 81.92
| -0.2369
| 0.0663
| 0.3032
| 1,635.3749
| 0.205515
| -425.434345
| -425.424266
| -425.423322
| -425.470475
| 36.66
|
CC(O)CC1CCOC1
|
CC(O)CC1CCOC1
| true
|
CC(C)CC1CCCC1
|
C1CCOC1
| 130.187
| 35.2238
| 0.7938
| 2
| 1
|
38,758
| 2.41686
| 2.27872
| 1.85541
| 2.4959
| 72.7
| -0.2508
| 0.0781
| 0.3289
| 857.5774
| 0.163698
| -423.0344
| -423.028213
| -423.027269
| -423.064576
| 26.768
|
C1C2COC3CC2C1O3
|
C1OC2CC3C1CC3O2
| false
|
C1CC2CC3CC1CC23
|
C1OC2CC3C1CC3O2
| 126.155
| 30.827
| 0.7677
| 2
| 0
|
51,178
| 3.74961
| 1.01737
| 0.91028
| 2.6752
| 79.01
| -0.2389
| -0.0224
| 0.2165
| 1,320.8285
| 0.171328
| -403.145482
| -403.136992
| -403.136047
| -403.179422
| 31.983
|
O=CCC12CN1CCC2
|
O=CCC12CCCN1C2
| false
|
CCCC12CCCC1C2
|
C1CC2CN2C1
| 125.171
| 34.219
| 0.4236
| 2
| 0
|
28,206
| 4.63807
| 1.19498
| 0.96876
| 0.5737
| 80.75
| -0.164
| 0.0603
| 0.2243
| 1,218.5435
| 0.149652
| -401.981405
| -401.973246
| -401.972302
| -402.014178
| 30.609
|
CC1=CC2=C(N1)OCC2
|
Cc1cc2c([nH]1)OCC2
| false
|
CC1CC2CCCC2C1
|
c1cc2c([nH]1)OCC2
| 123.155
| 34.7287
| 1.25802
| 1
| 1
|
83,943
| 2.37654
| 1.74877
| 1.51322
| 3.4728
| 67.65
| -0.2401
| -0.0205
| 0.2195
| 946.6825
| 0.137123
| -458.954782
| -458.947259
| -458.946315
| -458.986529
| 29.35
|
OC1C2COCC1C2=O
|
O=C1C2COCC1C2O
| false
|
CC1C2CCCC1C2C
|
O=C1C2COCC1C2
| 128.127
| 28.8128
| -0.8074
| 3
| 1
|
6,251
| 4.2752
| 1.33009
| 1.03586
| 3.918
| 62.59
| -0.2671
| -0.0777
| 0.1894
| 1,076.6138
| 0.105545
| -415.904301
| -415.895703
| -415.894758
| -415.939102
| 28.731
|
CC(=O)NC(=N)C=O
|
CC(=O)NC(=N)C=O
| true
|
CCC(C)CC(C)C
| 114.104
| 27.6074
| -0.70133
| 3
| 2
|
|
130,288
| 3.6344
| 1.62935
| 1.12648
| 3.9314
| 65.2
| -0.2259
| 0.0052
| 0.2311
| 979.3957
| 0.091781
| -452.733622
| -452.727078
| -452.726134
| -452.764388
| 25.833
|
NC1=NOC2=C1C=CO2
|
Nc1noc2occc12
| false
|
CC1CCC2CCCC12
|
c1cc2cnoc2o1
| 124.099
| 30.6874
| 1.003
| 4
| 1
|
64,330
| 2.4676
| 1.41508
| 1.13381
| 4.265
| 79.1
| -0.2336
| 0.0602
| 0.2937
| 1,176.9928
| 0.184097
| -420.474399
| -420.465218
| -420.464274
| -420.508073
| 35.563
|
CC1(C)CCNC(=O)N1
|
CC1(C)CCNC(=O)N1
| true
|
CC1CCCC(C)(C)C1
|
O=C1NCCCN1
| 128.175
| 35.2304
| 0.4679
| 1
| 2
|
82,354
| 3.34812
| 1.36112
| 1.13329
| 2.388
| 71.96
| -0.2482
| 0.0139
| 0.2621
| 1,070.4977
| 0.13777
| -417.993528
| -417.985767
| -417.984823
| -418.025874
| 29.83
|
OC1C2CN2CC1C#N
|
N#CC1CN2CC2C1O
| false
|
CCC1CC2CC2C1C
|
C1CC2CN2C1
| 124.143
| 30.4708
| -0.81512
| 3
| 1
|
117,677
| 2.06977
| 1.22263
| 1.0006
| 2.6426
| 85.67
| -0.2336
| 0.0785
| 0.3121
| 1,380.0077
| 0.215147
| -405.523963
| -405.513045
| -405.512101
| -405.560367
| 40.079
|
CCOC(C)(C)C1CN1
|
CCOC(C)(C)C1CN1
| true
|
CCCC(C)(C)C1CC1
|
C1CN1
| 129.203
| 37.4957
| 0.7733
| 2
| 1
|
80,995
| 2.63081
| 1.56983
| 1.23505
| 4.6383
| 75.31
| -0.2569
| 0.0186
| 0.2755
| 1,077.687
| 0.159402
| -423.057638
| -423.049499
| -423.048555
| -423.089847
| 31.993
|
CC1C2CC1(C)OC2=O
|
CC1C2CC1(C)OC2=O
| true
|
CC1CC2(C)CC1C2C
|
O=C1OC2CC1C2
| 126.155
| 31.768
| 0.9579
| 2
| 0
|
67,230
| 2.68702
| 2.02257
| 1.49469
| 2.4408
| 64.77
| -0.2299
| -0.0209
| 0.209
| 875.0485
| 0.113091
| -457.720622
| -457.713824
| -457.712879
| -457.751623
| 27.158
|
OC12C3CC1C(O3)C2=O
|
O=C1C2OC3CC2C13O
| false
|
CC1C2CC3CC2C31C
|
O=C1C2OC3CC2C13
| 126.111
| 26.7248
| -0.9125
| 3
| 1
|
17,397
| 4.87983
| 1.64306
| 1.53308
| 2.201
| 63.56
| -0.2467
| 0.0702
| 0.3169
| 850.9163
| 0.130527
| -383.668322
| -383.661592
| -383.660648
| -383.699602
| 25.376
|
C1OCC11CC2OC12
|
C1OCC12CC1OC12
| false
|
C1CC2(C1)CC1CC12
|
C1OCC12CC1OC12
| 112.128
| 26.53
| 0.1741
| 2
| 0
|
25,134
| 3.71452
| 1.27037
| 0.94662
| 4.8129
| 80.68
| -0.2374
| -0.0858
| 0.1516
| 1,142.2403
| 0.089099
| -415.595536
| -415.588074
| -415.58713
| -415.627906
| 27.858
|
N=C1OC=CC(=N1)C#C
|
C#Cc1ccoc(=N)n1
| false
|
CCC1CCCC(C)C1
|
N=c1nccco1
| 120.111
| 30.2927
| 0.13537
| 3
| 1
|
81,671
| 3.56138
| 1.3336
| 1.24923
| 3.7581
| 71.3
| -0.2272
| 0.0051
| 0.2323
| 1,061.3053
| 0.149112
| -439.089323
| -439.081858
| -439.080914
| -439.121066
| 29.556
|
CC1C2CN1CC(=O)O2
|
CC1C2CN1CC(=O)O2
| true
|
CC1CC2CC(C1)C2C
|
O=C1CN2CC(C2)O1
| 127.143
| 30.915
| -0.3841
| 3
| 0
|
65,504
| 3.03044
| 1.36093
| 1.16499
| 1.4373
| 81.54
| -0.2543
| 0.0885
| 0.3428
| 1,144.1998
| 0.182125
| -387.037746
| -387.029266
| -387.028321
| -387.070538
| 33.406
|
CC1(CC2CC12)C1CO1
|
CC1(C2CO2)CC2CC21
| false
|
CC1(C2CC2)CC2CC21
|
C1OC1C1CC2CC21
| 124.183
| 34.061
| 1.4313
| 1
| 0
|
132,560
| 3.05496
| 1.37496
| 0.95377
| 0.0031
| 72.15
| -0.2249
| -0.0256
| 0.1993
| 1,142.7841
| 0.112502
| -461.989316
| -461.981452
| -461.980508
| -462.022391
| 29.367
|
CC1=NC(O)=CC=C1F
|
Cc1nc(O)ccc1F
| false
|
CC1CCC(C)C(C)C1
|
c1ccncc1
| 127.118
| 30.5968
| 1.23472
| 2
| 1
|
30,111
| 3.9923
| 1.15362
| 1.0079
| 1.994
| 72.44
| -0.24
| -0.0119
| 0.2281
| 1,174.7287
| 0.124804
| -437.895566
| -437.887774
| -437.88683
| -437.928665
| 28.411
|
CC1OC1C1=CN=CO1
|
CC1OC1c1cnco1
| false
|
CC1CC1C1CCCC1
|
c1ncc(C2CO2)o1
| 125.127
| 29.791
| 1.1344
| 3
| 0
|
106,494
| 2.34875
| 1.53893
| 1.21873
| 1.1868
| 84.87
| -0.2577
| 0.0766
| 0.3343
| 1,159.9345
| 0.20696
| -388.288948
| -388.280064
| -388.27912
| -388.32223
| 35.279
|
CCC12CC(C1)CC2O
|
CCC12CC(CC1O)C2
| false
|
CCC12CC(CC1C)C2
|
C1CC2CC1C2
| 126.199
| 36.0718
| 1.5574
| 1
| 1
|
128,155
| 2.17883
| 1.59598
| 0.96503
| 3.9698
| 72.2
| -0.1993
| 0.0115
| 0.2108
| 1,206.2336
| 0.136679
| -451.296183
| -451.287126
| -451.286182
| -451.330702
| 31.865
|
CNC1=C(NN=N1)OC
|
CNc1nn[nH]c1OC
| false
|
CCC1CCCC1CC
|
c1c[nH]nn1
| 128.135
| 32.4814
| -0.145
| 4
| 2
|
12,544
| 3.23768
| 1.78512
| 1.22466
| 1.2088
| 76.98
| -0.2408
| 0.0222
| 0.263
| 1,026.2031
| 0.178242
| -349.008063
| -349.000054
| -348.99911
| -349.040488
| 30.487
|
CC1COCC=CC1
|
CC1CC=CCOC1
| false
|
CC1CCCCCC1
|
C1=CCOCCC1
| 112.172
| 33.74
| 1.599
| 1
| 0
|
84,060
| 3.63663
| 1.21946
| 1.01582
| 3.3053
| 69.24
| -0.2774
| -0.0706
| 0.2067
| 1,113.2979
| 0.101596
| -436.676631
| -436.669268
| -436.668324
| -436.708703
| 27.724
|
OC1C=C(C#N)C2OC12
|
N#CC1=CC(O)C2OC12
| false
|
CCC1CC(C)C2CC12
|
C1=CC2OC2C1
| 123.111
| 28.3638
| -0.42172
| 3
| 1
|
114,553
| 2.53629
| 1.48866
| 1.15212
| 0.9056
| 85.96
| -0.245
| 0.0894
| 0.3344
| 1,187.6711
| 0.206578
| -388.281721
| -388.272889
| -388.271945
| -388.3148
| 34.807
|
COC1CC2CC1(C)C2
|
COC1CC2CC1(C)C2
| true
|
CCC1CC2CC1(C)C2
|
C1CC2CC1C2
| 126.199
| 36.245
| 1.8214
| 1
| 0
|
85,577
| 2.84897
| 1.44899
| 1.09227
| 2.7662
| 65.19
| -0.2598
| -0.0454
| 0.2143
| 1,083.2327
| 0.124602
| -475.084811
| -475.076564
| -475.075619
| -475.118375
| 30.116
|
CC1NC(=O)OCC1=O
|
CC1NC(=O)OCC1=O
| true
|
CC1CCC(C)C(C)C1
|
O=C1CNC(=O)OC1
| 129.115
| 28.9527
| -0.3162
| 3
| 1
|
44,203
| 3.86125
| 1.17436
| 1.12342
| 2.995
| 73.83
| -0.2362
| -0.0123
| 0.2239
| 1,124.0002
| 0.13545
| -421.791447
| -421.783809
| -421.782865
| -421.824043
| 29.153
|
O=C1CC2C1C21CCO1
|
O=C1CC2C1C21CCO1
| true
|
CC1CC2C1C21CCC1
|
O=C1CC2C1C21CCO1
| 124.139
| 29.904
| 0.3643
| 2
| 0
|
114,658
| 3.14591
| 1.08009
| 0.98944
| 0.098
| 92.53
| -0.2783
| 0.0932
| 0.3715
| 1,384.4082
| 0.230888
| -352.356782
| -352.347758
| -352.346814
| -352.390133
| 36.061
|
CCC1CC2CC1C2C
|
CCC1CC2CC1C2C
| true
|
CCC1CC2CC1C2C
|
C1CC2CC1C2
| 124.227
| 39.159
| 2.6885
| 0
| 0
|
115,195
| 4.6676
| 0.98541
| 0.84725
| 4.8896
| 72.34
| -0.266
| -0.0512
| 0.2148
| 1,326.196
| 0.135863
| -458.988679
| -458.980246
| -458.979301
| -459.022261
| 30.512
|
COC1COC(=O)C=C1
|
COC1C=CC(=O)OC1
| false
|
CCC1CCC(C)CC1
|
O=C1C=CCCO1
| 128.127
| 30.896
| 0.1144
| 3
| 0
|
6,253
| 3.91387
| 1.42406
| 1.04566
| 2.0844
| 59.74
| -0.2433
| -0.0945
| 0.1488
| 1,032.4329
| 0.095463
| -431.968421
| -431.960526
| -431.959582
| -432.001051
| 28.041
|
NC(=N)NC(=O)C=O
|
N=C(N)NC(=O)C=O
| false
|
CCC(C)CC(C)C
| 115.092
| 26.1208
| -1.80503
| 3
| 3
|
|
30,316
| 3.00299
| 1.64269
| 1.12734
| 1.8563
| 74.26
| -0.2188
| 0.0027
| 0.2215
| 1,059.1677
| 0.138812
| -418.02418
| -418.01671
| -418.015766
| -418.056371
| 28.386
|
CC1NCC2=C1OC=N2
|
CC1NCc2ncoc21
| false
|
CC1CCC2CCCC12
|
c1nc2c(o1)CNC2
| 124.143
| 31.7577
| 0.8388
| 3
| 1
|
113,586
| 2.61435
| 1.24572
| 1.08188
| 0.4069
| 78.92
| -0.2376
| 0.0815
| 0.3191
| 1,231.1452
| 0.182659
| -424.200219
| -424.191213
| -424.190269
| -424.234556
| 33.335
|
COC1CC11CCOC1
|
COC1CC12CCOC2
| false
|
CCC1CC12CCCC2
|
C1CC2(CC2)CO1
| 128.171
| 33.283
| 0.8118
| 2
| 0
|
37,300
| 2.69154
| 2.0646
| 2.05021
| 1.7274
| 73.19
| -0.2274
| -0.0004
| 0.227
| 814.6078
| 0.13888
| -384.667088
| -384.661113
| -384.660169
| -384.696835
| 26.509
|
O1C2C1C1C=CC2C=C1
|
C1=CC2C=CC1C1OC21
| false
|
C1CC2CCC1C1CC21
|
C1=CC2C=CC1C1OC21
| 120.151
| 33.921
| 1.1258
| 1
| 0
|
89,523
| 2.25372
| 1.73373
| 1.28796
| 1.2153
| 77.17
| -0.2462
| 0.0672
| 0.3134
| 1,078.2002
| 0.1831
| -424.221569
| -424.213021
| -424.212077
| -424.254473
| 33.677
|
CC1CC2(O)COCC12
|
CC1CC2(O)COCC12
| true
|
CC1CC2(C)CCCC12
|
C1CC2COCC12
| 128.171
| 33.0398
| 0.4037
| 2
| 1
|
60,641
| 2.55128
| 1.32483
| 1.05208
| 6.0603
| 74.65
| -0.2467
| 0.0288
| 0.2755
| 1,206.1259
| 0.171767
| -440.310822
| -440.301929
| -440.300985
| -440.344844
| 33.046
|
CC(C1CC[NH2+]1)C([O-])=O
|
CC(C(=O)[O-])C1CC[NH2+]1
| false
|
CC(C)C(C)C1CCC1
|
C1C[NH2+]C1
| 129.159
| 29.3684
| -2.2919
| 2
| 1
|
88,691
| 3.17769
| 0.95159
| 0.87335
| 2.5343
| 87.98
| -0.217
| 0.0727
| 0.2897
| 1,477.7124
| 0.204213
| -384.418104
| -384.407885
| -384.40694
| -384.453567
| 38.186
|
CN1CC1C1NC1(C)C
|
CN1CC1C1NC1(C)C
| true
|
CC1CC1C1CC1(C)C
|
C1NC1C1CN1
| 126.203
| 37.4207
| 0.0508
| 2
| 1
|
110,846
| 2.56428
| 1.36616
| 1.17224
| 0.6771
| 84.95
| -0.2098
| 0.0285
| 0.2384
| 1,189.7167
| 0.182284
| -387.082749
| -387.073819
| -387.072875
| -387.116294
| 33.914
|
COC1C2CC(C)=CC12
|
COC1C2C=C(C)CC21
| false
|
CCC1C2CC(C)CC12
|
C1=CC2CC2C1
| 124.183
| 36.151
| 1.5974
| 1
| 0
|
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