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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
27,846
| 1.96873
| 1.8102
| 0.94403
| 4.4201
| 73.81
| -0.1962
| -0.0063
| 0.19
| 1,154.8431
| 0.11457
| -454.025575
| -454.017756
| -454.016812
| -454.05756
| 30.819
|
NC1=CC(O)=CC(=O)N1
|
Nc1cc(O)cc(=O)[nH]1
| false
|
CC1CC(C)CC(C)C1
|
O=c1cccc[nH]1
| 126.115
| 33.1399
| -0.3373
| 3
| 3
|
117,065
| 4.4212
| 0.81805
| 0.69939
| 0.3164
| 67.56
| -0.2635
| -0.0533
| 0.2102
| 1,608.4288
| 0.132781
| -496.155535
| -496.145239
| -496.144295
| -496.194149
| 33.845
|
CCOC(=O)C(=O)OC
|
CCOC(=O)C(=O)OC
| true
|
CCCC(C)C(C)CC
| 132.115
| 28.649
| -0.2775
| 4
| 0
|
|
66,274
| 2.06369
| 1.64727
| 1.43263
| 2.2561
| 74.74
| -0.248
| 0.0091
| 0.2571
| 1,028.2724
| 0.136232
| -417.981854
| -417.973147
| -417.972202
| -418.014951
| 32.914
|
NC1(CCOC1=N)C#C
|
C#CC1(N)CCOC1=N
| false
|
CCC1(C)CCCC1C
|
N=C1CCCO1
| 124.143
| 34.0471
| -0.28533
| 3
| 2
|
51,742
| 2.95034
| 1.09789
| 0.88427
| 3.474
| 70.69
| -0.2705
| 0.0034
| 0.2738
| 1,296.7654
| 0.134362
| -458.949135
| -458.940671
| -458.939727
| -458.983366
| 30.486
|
O=COC1CCC11CO1
|
O=COC1CCC12CO2
| false
|
CCCC1CCC12CC2
|
C1CC2(C1)CO2
| 128.127
| 28.854
| 0.0908
| 3
| 0
|
105,822
| 2.49048
| 1.54798
| 1.25462
| 1.7926
| 72.09
| -0.2227
| 0.0576
| 0.2803
| 1,069.7468
| 0.145933
| -438.963464
| -438.954923
| -438.953979
| -438.996582
| 32.36
|
COC12C(O)C1N1CC21
|
COC12C(O)C1N1CC12
| false
|
CCC12C(C)C1C1CC12
|
C1C2C1N1CC21
| 127.143
| 30.0288
| -1.1875
| 3
| 1
|
5,025
| 3.47783
| 2.25677
| 1.37047
| 5.7604
| 69.26
| -0.1885
| -0.0073
| 0.1812
| 837.3109
| 0.110468
| -378.782073
| -378.775416
| -378.774471
| -378.812486
| 26.371
|
NC1=CNC=CC1=O
|
Nc1c[nH]ccc1=O
| false
|
CC1CCCCC1C
|
O=c1cc[nH]cc1
| 110.116
| 31.4751
| -0.0429
| 2
| 2
|
128,245
| 2.72155
| 1.49804
| 0.97324
| 2.1133
| 80.45
| -0.2008
| -0.0483
| 0.1525
| 1,160.632
| 0.12519
| -434.037598
| -434.029397
| -434.028453
| -434.070573
| 30.385
|
CNC1=CON=CC1=N
|
CNc1concc1=N
| false
|
CCC1CCCCC1C
|
N=c1cconc1
| 125.131
| 31.9044
| 0.19577
| 4
| 2
|
76,828
| 2.90949
| 1.5924
| 1.31101
| 1.8087
| 69.83
| -0.246
| -0.0091
| 0.2369
| 990.6911
| 0.136698
| -458.922023
| -458.914454
| -458.91351
| -458.953875
| 29.767
|
OC1C(O)C2=CCOC12
|
OC1C2=CCOC2C1O
| false
|
CC1C(C)C2CCCC12
|
C1=C2CCC2OC1
| 128.127
| 29.8366
| -0.953
| 3
| 2
|
131,308
| 5.09307
| 1.35801
| 1.23189
| 3.5958
| 66.74
| -0.234
| -0.0198
| 0.2142
| 974.7366
| 0.103575
| -432.819737
| -432.813411
| -432.812467
| -432.850357
| 25.127
|
OC1=NN2C3CC3C2=N1
|
Oc1nc2n(n1)C1CC21
| false
|
CC1CC2C(C1)C1CC21
|
c1nc2n(n1)C1CC21
| 123.115
| 28.0818
| 0.0257
| 4
| 1
|
57,901
| 3.37397
| 0.99677
| 0.82626
| 3.8693
| 77.6
| -0.2539
| -0.0075
| 0.2465
| 1,433.6187
| 0.168695
| -440.291652
| -440.281637
| -440.280693
| -440.327406
| 36.165
|
CC(O)C(=O)N1CC1C
|
CC(O)C(=O)N1CC1C
| true
|
CC(C)C(C)C1CC1C
|
C1CN1
| 129.159
| 32.8558
| -0.4021
| 2
| 1
|
84,277
| 3.14288
| 1.47362
| 1.18889
| 1.6254
| 76.86
| -0.2319
| 0.019
| 0.2509
| 1,081.5229
| 0.160905
| -419.183937
| -419.175858
| -419.174914
| -419.216186
| 31.848
|
CC1N=C2NCC2C1O
|
CC1N=C2NCC2C1O
| true
|
CC1CC2CCC2C1C
|
C1CC2CNC2=N1
| 126.159
| 34.3965
| -0.6327
| 3
| 2
|
6,712
| 4.39204
| 0.90385
| 0.89224
| 3.8645
| 65.93
| -0.2737
| 0.0015
| 0.2752
| 1,331.993
| 0.140057
| -400.996221
| -400.986958
| -400.986014
| -401.031049
| 31.936
|
CC(O)COCC#N
|
CC(O)COCC#N
| true
|
CCCCCC(C)C
| 115.132
| 28.1128
| -0.09262
| 3
| 1
|
|
107,640
| 2.5199
| 1.53951
| 1.14323
| 3.7702
| 74.18
| -0.2341
| 0.0501
| 0.2843
| 1,117.8149
| 0.171998
| -440.258005
| -440.249393
| -440.248449
| -440.291025
| 33.533
|
OCC12CN1CCC2O
|
OCC12CN1CCC2O
| true
|
CCC12CC1CCC2C
|
C1CC2CN2C1
| 129.159
| 32.0136
| -1.2023
| 3
| 2
|
70,535
| 2.79165
| 1.49986
| 1.12188
| 4.2138
| 72.19
| -0.2417
| 0.0336
| 0.2753
| 1,103.4859
| 0.148373
| -439.122014
| -439.113783
| -439.112839
| -439.154835
| 31.332
|
CC12CC(=O)NCC1O2
|
CC12CC(=O)NCC1O2
| true
|
CC1CCC2CC2(C)C1
|
O=C1CC2OC2CN1
| 127.143
| 30.9047
| -0.3362
| 2
| 1
|
90,021
| 3.43806
| 1.09586
| 0.963
| 2.9056
| 73.02
| -0.2466
| 0.0305
| 0.2771
| 1,236.3262
| 0.14774
| -439.091737
| -439.083192
| -439.082248
| -439.125289
| 32.004
|
OC1CC2(CNC2=O)C1
|
O=C1NCC12CC(O)C2
| false
|
CC1CC2(CCC2C)C1
|
O=C1NCC12CCC2
| 127.143
| 30.6835
| -0.7427
| 2
| 2
|
7,551
| 3.47941
| 1.12035
| 1.08253
| 1.7685
| 75.23
| -0.2228
| 0.0809
| 0.3037
| 1,226.8565
| 0.186812
| -366.229174
| -366.219461
| -366.218517
| -366.263543
| 35.364
|
CN1CC1(C)CCO
|
CN1CC1(C)CCO
| true
|
CCCC1(C)CC1C
|
C1CN1
| 115.176
| 32.7378
| 0.0729
| 2
| 1
|
81,687
| 3.24592
| 1.26773
| 1.21483
| 0.1818
| 81.84
| -0.2069
| 0.0845
| 0.2914
| 1,174.1715
| 0.195491
| -404.317857
| -404.309434
| -404.30849
| -404.350397
| 33.654
|
CC1C2CN1CC(C)O2
|
CC1CN2CC(O1)C2C
| false
|
CC1CC2CC(C1)C2C
|
C1CN2CC(C2)O1
| 127.187
| 35.37
| 0.4778
| 2
| 0
|
1,571
| 6.06909
| 1.09287
| 0.98659
| 1.2822
| 71.32
| -0.2624
| 0.0787
| 0.3411
| 1,233.9153
| 0.192959
| -312.12682
| -312.117231
| -312.116287
| -312.161168
| 33.726
|
CCCC(C)CO
|
CCCC(C)CO
| true
|
CCCC(C)CC
| 102.177
| 31.1578
| 1.4149
| 1
| 1
|
|
16,279
| 3.29842
| 1.78493
| 1.43776
| 1.2652
| 76.4
| -0.2221
| 0.0312
| 0.2533
| 928.0812
| 0.141524
| -326.653886
| -326.646113
| -326.645169
| -326.685567
| 30.061
|
CC1CC2NC12C#C
|
C#CC12NC1CC2C
| false
|
CCC12CC1CC2C
|
C1CC2NC12
| 107.156
| 32.2687
| 0.37
| 1
| 1
|
89,525
| 2.26076
| 1.80989
| 1.30737
| 0.9266
| 77.6
| -0.2408
| 0.0848
| 0.3256
| 1,076.2714
| 0.182658
| -424.231505
| -424.222897
| -424.221953
| -424.264234
| 33.511
|
CC1OC2(C)CCOC12
|
CC1OC2(C)CCOC12
| true
|
CC1CC2(C)CCCC12
|
C1CC2OCC2O1
| 128.171
| 33.309
| 0.9527
| 2
| 0
|
28,994
| 3.16537
| 1.49563
| 1.01571
| 3.1204
| 81.18
| -0.2356
| -0.0517
| 0.1839
| 1,082.3521
| 0.102023
| -399.579205
| -399.571842
| -399.570898
| -399.610903
| 28.546
|
OC1=CN=CC=C1C#C
|
C#Cc1ccncc1O
| false
|
CCC1CCCCC1C
|
c1ccncc1
| 119.123
| 33.8368
| 0.7685
| 2
| 1
|
49,479
| 3.05305
| 1.53142
| 1.20854
| 5.5231
| 76.41
| -0.2386
| -0.0111
| 0.2276
| 1,043.0219
| 0.138137
| -418.013828
| -418.006411
| -418.005467
| -418.046182
| 28.347
|
N=CN1C2CC(C2)C1=O
|
N=CN1C(=O)C2CC1C2
| false
|
CCC1C2CC(C2)C1C
|
O=C1NC2CC1C2
| 124.143
| 32.1417
| 0.21427
| 2
| 1
|
116,217
| 2.19721
| 1.55139
| 1.03875
| 1.2558
| 78.84
| -0.2448
| 0.0741
| 0.3188
| 1,218.2777
| 0.182541
| -424.200184
| -424.191227
| -424.190283
| -424.234666
| 33.454
|
COC1COCC11CC1
|
COC1COCC12CC2
| false
|
CCC1CCCC12CC2
|
C1CC2(CC2)CO1
| 128.171
| 33.283
| 0.8118
| 2
| 0
|
47,258
| 2.37819
| 1.72535
| 1.11231
| 4.8904
| 73.29
| -0.2337
| -0.0581
| 0.1756
| 1,066.9712
| 0.125981
| -437.935058
| -437.927193
| -437.926249
| -437.967901
| 29.307
|
O=C1CCC=CNC1=O
|
O=C1CCC=CNC1=O
| true
|
CC1CCCCCC1C
|
O=C1CCC=CNC1=O
| 125.127
| 31.5237
| -0.0208
| 2
| 1
|
60,291
| 4.52131
| 0.58002
| 0.56629
| 2.0253
| 87.99
| -0.2533
| -0.021
| 0.2323
| 2,024.6033
| 0.180885
| -420.448242
| -420.437732
| -420.436788
| -420.484806
| 37.142
|
CC(C)CN=CNC=O
|
CC(C)CN=CNC=O
| true
|
CCCCCCC(C)C
| 128.175
| 37.3967
| 0.4167
| 2
| 1
|
|
51,319
| 3.74017
| 1.12351
| 0.89201
| 2.3923
| 74.32
| -0.2412
| -0.0205
| 0.2206
| 1,257.6388
| 0.137789
| -455.177792
| -455.169775
| -455.168831
| -455.210833
| 29.595
|
O=CNC1=NCCOC1
|
O=CNC1=NCCOC1
| true
|
CCCC1CCCCC1
|
C1=NCCOC1
| 128.131
| 32.3207
| -0.8389
| 3
| 1
|
10,539
| 2.94846
| 1.40305
| 1.06801
| 1.6257
| 74.28
| -0.2602
| 0.026
| 0.2862
| 1,156.5092
| 0.150988
| -347.753387
| -347.744404
| -347.74346
| -347.787172
| 32.665
|
CCCC1(CO1)C#C
|
C#CC1(CCC)CO1
| false
|
CCCC1(CC)CC1
|
C1CO1
| 110.156
| 32.424
| 1.1887
| 1
| 0
|
122,756
| 5.14912
| 0.54877
| 0.50259
| 3.5399
| 84.82
| -0.2493
| -0.0382
| 0.2111
| 2,158.0444
| 0.16999
| -399.353103
| -399.342308
| -399.341363
| -399.390928
| 36.945
|
CCCCNC(=N)C#N
|
CCCCNC(=N)C#N
| true
|
CCCCCC(C)CC
| 125.175
| 36.2504
| 0.87695
| 2
| 2
|
|
117,233
| 2.41208
| 1.10515
| 0.89564
| 1.4339
| 78.18
| -0.2609
| 0.0119
| 0.2728
| 1,402.849
| 0.16886
| -440.276894
| -440.266896
| -440.265952
| -440.312625
| 35.579
|
CCOC(=N)C1OC1C
|
CCOC(=N)C1OC1C
| true
|
CCCC(C)C1CC1C
|
C1CO1
| 129.159
| 33.6877
| 0.78747
| 3
| 1
|
36,101
| 3.71711
| 1.1541
| 1.04916
| 2.9962
| 77.6
| -0.2031
| 0.0423
| 0.2454
| 1,170.2399
| 0.134715
| -380.717046
| -380.709067
| -380.708122
| -380.749883
| 31.277
|
C#CCC12NC1C1NC21
|
C#CCC12NC1C1NC12
| false
|
CCCC12CC1C1CC12
|
N1C2C1C1NC21
| 120.155
| 33.8164
| -0.9257
| 2
| 2
|
90,541
| 4.23948
| 1.0696
| 0.98375
| 2.1998
| 78.54
| -0.2192
| 0.0319
| 0.251
| 1,224.261
| 0.146851
| -401.85672
| -401.848281
| -401.847337
| -401.890496
| 32.258
|
OC1CN2C(CC12)C#C
|
C#CC1CC2C(O)CN12
| false
|
CCC1CC2C(C)CC12
|
C1CN2CCC12
| 123.155
| 33.7388
| -0.563
| 2
| 1
|
58,075
| 1.81951
| 1.45746
| 1.26811
| 0.948
| 82.93
| -0.2555
| 0.0267
| 0.2821
| 1,167.748
| 0.154333
| -385.821935
| -385.811338
| -385.810394
| -385.85662
| 39.842
|
CC(O)C(C)(C#C)C#C
|
C#CC(C)(C#C)C(C)O
| false
|
CCC(C)(CC)C(C)C
| 122.167
| 37.4538
| 0.6399
| 1
| 1
|
|
121,279
| 4.00273
| 0.89602
| 0.80592
| 1.416
| 78.67
| -0.25
| 0.0839
| 0.3339
| 1,465.8793
| 0.18332
| -424.214455
| -424.205597
| -424.204653
| -424.248471
| 33.381
|
OCCC1OCC2CC12
|
OCCC1OCC2CC21
| false
|
CCCC1CCC2CC12
|
C1OCC2CC12
| 128.171
| 33.0398
| 0.4037
| 2
| 1
|
5,853
| 2.86953
| 1.35045
| 1.19508
| 1.4242
| 81.11
| -0.259
| 0.0675
| 0.3265
| 1,195.0564
| 0.220411
| -351.419918
| -351.409218
| -351.408274
| -351.454588
| 40.213
|
CCC(O)C(C)(C)C
|
CCC(O)C(C)(C)C
| true
|
CCC(C)C(C)(C)C
| 116.204
| 35.7528
| 1.8034
| 1
| 1
|
|
131,406
| 6.05781
| 0.95408
| 0.87141
| 2.4019
| 66
| -0.2534
| -0.0215
| 0.2318
| 1,259.3682
| 0.101042
| -473.79064
| -473.78322
| -473.782276
| -473.823292
| 27.326
|
OC1=NOC(=C1)C1CO1
|
Oc1cc(C2CO2)on1
| false
|
CC1CCC(C2CC2)C1
|
c1cc(C2CO2)on1
| 127.099
| 26.8608
| 0.4515
| 4
| 1
|
126,329
| 1.97279
| 1.75344
| 0.99322
| 6.2308
| 77.17
| -0.2622
| -0.0275
| 0.2347
| 1,165.7132
| 0.126377
| -396.974364
| -396.966077
| -396.965133
| -397.008001
| 29.962
|
CCC1=CNN=C1C#N
|
CCc1c[nH]nc1C#N
| false
|
CCC1CCCC1CC
|
c1cn[nH]c1
| 121.143
| 32.6807
| 0.84378
| 2
| 1
|
119,125
| 2.35908
| 1.22743
| 0.91492
| 3.517
| 80.33
| -0.2393
| -0.0068
| 0.2325
| 1,351.1729
| 0.179804
| -424.226925
| -424.216711
| -424.215767
| -424.262605
| 36.752
|
COCC1(CC1)C(C)=O
|
COCC1(C(C)=O)CC1
| false
|
CCCC1(C(C)C)CC1
|
C1CC1
| 128.171
| 34.224
| 1.002
| 2
| 0
|
12,179
| 3.68358
| 1.53999
| 1.19722
| 1.9779
| 60.61
| -0.2595
| -0.0422
| 0.2173
| 953.7233
| 0.104668
| -419.684371
| -419.676415
| -419.675471
| -419.717304
| 27.755
|
OC1C(CC1=O)C=O
|
O=CC1CC(=O)C1O
| false
|
CCC1CC(C)C1C
|
O=C1CCC1
| 114.1
| 25.1848
| -0.8648
| 3
| 1
|
39,437
| 2.40148
| 1.91116
| 1.32129
| 1.4148
| 81.94
| -0.2398
| 0.0896
| 0.3294
| 1,034.9731
| 0.185091
| -387.070783
| -387.063341
| -387.062397
| -387.102309
| 30.824
|
C1C2OCCC3CCC123
|
C1CC2CCC23CC3O1
| false
|
C1CC2CCC23CC3C1
|
C1CC2CCC23CC3O1
| 124.183
| 34.131
| 1.5754
| 1
| 0
|
41,381
| 2.55474
| 1.89069
| 1.77928
| 0.653
| 66.06
| -0.2538
| 0.0363
| 0.29
| 875.0681
| 0.137315
| -458.89972
| -458.892897
| -458.891953
| -458.930737
| 27.208
|
C1OC23COC12COC3
|
C1OCC23COC12CO3
| false
|
C1CC23CCC2(C1)CC3
|
C1OCC23COC12CO3
| 128.127
| 28.185
| -0.4454
| 3
| 0
|
103,201
| 3.05123
| 1.51475
| 1.27735
| 0.5251
| 73.36
| -0.2271
| 0.0667
| 0.2939
| 1,049.38
| 0.158215
| -422.952525
| -422.944394
| -422.94345
| -422.984948
| 32.26
|
CCC1(O)C2C3OC1C23
|
CCC1(O)C2OC3C2C31
| false
|
CCC1(C)C2CC3C2C31
|
C1C2OC3C1C23
| 126.155
| 30.8818
| 0.1545
| 2
| 1
|
109,053
| 3.41376
| 1.20834
| 1.06999
| 1.7147
| 80.76
| -0.2268
| 0.0239
| 0.2507
| 1,221.8968
| 0.172294
| -403.15903
| -403.150566
| -403.149622
| -403.192476
| 32.07
|
CCC1=NC2CC2CO1
|
CCC1=NC2CC2CO1
| true
|
CCC1CCC2CC2C1
|
C1=NC2CC2CO1
| 125.171
| 35.573
| 1.2136
| 2
| 0
|
41,271
| 3.48337
| 1.88163
| 1.50261
| 2.0877
| 74.15
| -0.212
| 0.0714
| 0.2834
| 893.9481
| 0.150264
| -401.848256
| -401.842027
| -401.841083
| -401.878479
| 26.468
|
C1OC23CN4CC(C12)C34
|
C1OC23CN4CC(C12)C43
| false
|
C1C2CC34CCC3C1C24
|
C1OC23CN4CC(C12)C43
| 123.155
| 31.024
| -0.3008
| 2
| 0
|
44,207
| 3.7165
| 1.20028
| 1.14099
| 2.7113
| 77.27
| -0.2409
| -0.0235
| 0.2174
| 1,132.3417
| 0.147783
| -401.908565
| -401.900929
| -401.899985
| -401.940895
| 29.777
|
O=C1CN2C1C21CCC1
|
O=C1CN2C1C21CCC1
| true
|
CC1CC2C1C21CCC1
|
O=C1CN2C1C21CCC1
| 123.155
| 32.083
| 0.176
| 2
| 0
|
93,087
| 2.36192
| 1.50109
| 1.0811
| 2.1337
| 82.96
| -0.2396
| 0.0149
| 0.2545
| 1,194.4533
| 0.170774
| -403.158266
| -403.149126
| -403.148181
| -403.192618
| 33.853
|
CC1OC=NCC(C)=C1
|
CC1=CC(C)OC=NC1
| false
|
CC1CCCCC(C)C1
|
C1=CCOC=NC1
| 125.171
| 37.663
| 1.3797
| 2
| 0
|
56,718
| 2.02566
| 1.41082
| 1.25101
| 0.2282
| 76.51
| -0.2556
| 0.0156
| 0.2712
| 1,116.7724
| 0.120947
| -400.636107
| -400.626703
| -400.625759
| -400.670283
| 34.909
|
OC(C#C)C1(CN1)C#C
|
C#CC(O)C1(C#C)CN1
| false
|
CCC(C)C1(CC)CC1
|
C1CN1
| 121.139
| 34.4065
| -1.0443
| 2
| 2
|
91,101
| 3.07554
| 1.65445
| 1.32234
| 0.525
| 87.54
| -0.2195
| 0.0006
| 0.2201
| 1,043.9893
| 0.185276
| -349.923892
| -349.916595
| -349.915651
| -349.955071
| 30.723
|
CC1CC2C3CC=C1C23
|
CC1CC2C3CC=C1C32
| false
|
CC1CC2C3CCC1C32
|
C1=C2CCC3C(C1)C23
| 120.195
| 36.951
| 2.2185
| 0
| 0
|
60,600
| 3.77514
| 1.01005
| 0.88081
| 1.0491
| 71.44
| -0.2436
| 0.069
| 0.3126
| 1,339.0986
| 0.1588
| -460.112815
| -460.104046
| -460.103102
| -460.147192
| 31.969
|
OC(C1CO1)C1CCO1
|
OC(C1CCO1)C1CO1
| false
|
CC(C1CCC1)C1CC1
|
C1CC(CC2CO2)O1
| 130.143
| 30.1038
| -0.465
| 3
| 1
|
88,949
| 2.85333
| 0.91901
| 0.86324
| 1.1921
| 93.55
| -0.2206
| 0.0792
| 0.2998
| 1,562.5252
| 0.238
| -369.596508
| -369.585429
| -369.584485
| -369.632259
| 42.079
|
CC1CN1CC(C)(C)C
|
CC1CN1CC(C)(C)C
| true
|
CC1CC1CC(C)(C)C
|
C1CN1
| 127.231
| 40.49
| 1.7366
| 1
| 0
|
28,247
| 5.09708
| 1.33266
| 1.07189
| 1.7431
| 61.42
| -0.1785
| 0.0143
| 0.1928
| 1,029.7151
| 0.090958
| -489.860334
| -489.853356
| -489.852412
| -489.891622
| 26.338
|
NC1=NC2=C(OCO2)O1
|
Nc1nc2c(o1)OCO2
| false
|
CC1CC2CCCC2C1
|
c1nc2c(o1)OCO2
| 128.087
| 27.0384
| -0.0145
| 5
| 1
|
98,249
| 2.57075
| 1.24055
| 0.92782
| 4.9594
| 66.07
| -0.2383
| -0.0093
| 0.229
| 1,257.4882
| 0.134901
| -492.340142
| -492.330019
| -492.329075
| -492.375901
| 35.22
|
COC(=O)C(N)C(N)=O
|
COC(=O)C(N)C(N)=O
| true
|
CCC(C)C(C)C(C)C
| 132.119
| 29.1858
| -2.028
| 4
| 2
|
|
123,755
| 4.71106
| 1.09209
| 0.98049
| 3.321
| 74.62
| -0.2334
| 0.0174
| 0.2508
| 1,205.9274
| 0.139111
| -418.007134
| -417.999638
| -417.998694
| -418.040208
| 27.68
|
C1CC(O1)C1=CC=NN1
|
c1cc(C2CCO2)[nH]n1
| false
|
C1CCC(C2CCC2)C1
|
c1cc(C2CCO2)[nH]n1
| 124.143
| 31.8977
| 0.8711
| 2
| 1
|
76,917
| 2.52715
| 1.21522
| 1.11633
| 1.5104
| 86.38
| -0.2511
| 0.0804
| 0.3315
| 1,271.4883
| 0.203778
| -388.262295
| -388.252147
| -388.251203
| -388.296775
| 38.168
|
CC1C(C2CO2)C1(C)C
|
CC1C(C2CO2)C1(C)C
| true
|
CC1C(C2CC2)C1(C)C
|
C1CC1C1CO1
| 126.199
| 36.175
| 1.6773
| 1
| 0
|
60,664
| 2.99565
| 0.97526
| 0.81423
| 7.2138
| 75.39
| -0.2407
| 0.0084
| 0.2491
| 1,434.5452
| 0.157512
| -456.402162
| -456.391922
| -456.390978
| -456.437719
| 36.78
|
CC([NH+]=C(C)N)C([O-])=O
|
CC(N)=[NH+]C(C)C(=O)[O-]
| false
|
CC(C)CC(C)C(C)C
| 130.147
| 30.3001
| -3.4175
| 2
| 2
|
|
118,227
| 3.52743
| 0.61795
| 0.60295
| 0.8909
| 93.99
| -0.2504
| 0.0805
| 0.3308
| 2,063.5956
| 0.249135
| -390.696302
| -390.684166
| -390.683222
| -390.734247
| 43.463
|
COCC(C)CC(C)C
|
COCC(C)CC(C)C
| true
|
CCCC(C)CC(C)C
| 130.231
| 40.495
| 2.315
| 1
| 0
|
|
68,494
| 3.08155
| 1.32846
| 1.1309
| 1.4882
| 74.26
| -0.2597
| -0.0114
| 0.2484
| 1,085.843
| 0.123847
| -400.735341
| -400.727226
| -400.726281
| -400.768011
| 30.206
|
CC12CC(C1C#N)C2=O
|
CC12CC(C1=O)C2C#N
| false
|
CCC1C2CC1(C)C2C
|
O=C1C2CC1C2
| 121.139
| 30.324
| 0.73508
| 2
| 0
|
54,651
| 3.92891
| 1.08272
| 0.86518
| 2.1786
| 69.83
| -0.2317
| -0.044
| 0.1877
| 1,250.8086
| 0.113459
| -454.024987
| -454.016932
| -454.015987
| -454.05786
| 30.287
|
NC(=O)C1=CCC(=O)N1
|
NC(=O)C1=CCC(=O)N1
| true
|
CC1CCC(C(C)C)C1
|
O=C1CC=CN1
| 126.115
| 30.0371
| -1.1245
| 2
| 2
|
7,499
| 3.67384
| 1.28026
| 1.15117
| 2.0683
| 71.59
| -0.2433
| 0.0769
| 0.3202
| 1,135.0772
| 0.175463
| -386.108489
| -386.099345
| -386.098401
| -386.142701
| 32.343
|
COCC1(C)COC1
|
COCC1(C)COC1
| true
|
CCCC1(C)CCC1
|
C1COC1
| 116.16
| 30.802
| 0.6693
| 2
| 0
|
104,167
| 3.06509
| 1.01178
| 0.97506
| 1.4221
| 88.73
| -0.2382
| 0.0794
| 0.3176
| 1,428.5076
| 0.228012
| -389.518346
| -389.507993
| -389.507049
| -389.553648
| 39.293
|
CCC1(C)CC(C)CO1
|
CCC1(C)CC(C)CO1
| true
|
CCC1(C)CCC(C)C1
|
C1CCOC1
| 128.215
| 38.429
| 2.2115
| 1
| 0
|
48,425
| 2.39369
| 1.4674
| 1.19433
| 3.5547
| 73.72
| -0.2544
| -0.0358
| 0.2186
| 1,086.2958
| 0.134296
| -421.853111
| -421.844549
| -421.843604
| -421.887335
| 30.745
|
O=CC1(CC=CC1)C=O
|
O=CC1(C=O)CC=CC1
| false
|
CCC1(CC)CCCC1
|
C1=CCCC1
| 124.139
| 32.935
| 0.7206
| 2
| 0
|
131,373
| 3.49407
| 1.64266
| 1.11737
| 1.6047
| 70.01
| -0.192
| 0.0175
| 0.2095
| 992.9208
| 0.104187
| -432.89425
| -432.886821
| -432.885876
| -432.92664
| 27.874
|
OC1=NNC2=C1NC=C2
|
Oc1n[nH]c2cc[nH]c12
| false
|
CC1CCC2CCCC12
|
c1cc2[nH]ncc2[nH]1
| 123.115
| 32.1092
| 0.5966
| 2
| 3
|
68,978
| 3.5088
| 1.0435
| 0.94479
| 3.4765
| 76.71
| -0.2449
| 0.0275
| 0.2724
| 1,274.4325
| 0.146507
| -401.926925
| -401.918125
| -401.917181
| -401.960902
| 32.439
|
CC12CC1(CC#N)CO2
|
CC12CC1(CC#N)CO2
| true
|
CCCC12CCC1(C)C2
|
C1OC2CC12
| 123.155
| 31.637
| 1.07908
| 2
| 0
|
64,912
| 2.24894
| 1.44745
| 1.0539
| 3.6666
| 76.81
| -0.2457
| -0.0226
| 0.2231
| 1,162.6189
| 0.131256
| -421.786095
| -421.776272
| -421.775328
| -421.820448
| 35.986
|
CC1(CC1(O)C#C)C=O
|
C#CC1(O)CC1(C)C=O
| false
|
CCC1(C)CC1(C)CC
|
C1CC1
| 124.139
| 32.5708
| -0.0404
| 2
| 1
|
69,958
| 2.37784
| 1.78186
| 1.32886
| 0.3173
| 88.72
| -0.2246
| 0.0874
| 0.312
| 1,092.9442
| 0.205922
| -351.115252
| -351.106665
| -351.105721
| -351.147505
| 35.289
|
CC12CC1C1CCC21C
|
CC12CCC1C1CC12C
| false
|
CC12CCC1C1CC12C
|
C1CC2C1C1CC21
| 122.211
| 37.045
| 2.4425
| 0
| 0
|
38,929
| 2.76253
| 2.0367
| 1.4663
| 1.8089
| 73.31
| -0.2455
| 0.0695
| 0.315
| 927.2191
| 0.162388
| -422.995788
| -422.989086
| -422.988142
| -423.026869
| 27.695
|
C1C2CC3OCOC1C23
|
C1OC2CC3CC(O1)C32
| false
|
C1CC2CC3CC(C1)C23
|
C1OC2CC3CC(O1)C32
| 126.155
| 30.827
| 0.7677
| 2
| 0
|
105,947
| 4.08702
| 1.3681
| 1.29531
| 2.3088
| 74.53
| -0.2281
| 0.0697
| 0.2979
| 1,023.5657
| 0.149351
| -401.852592
| -401.84551
| -401.844566
| -401.884333
| 28.346
|
OCC12C3C1C1CC3N21
|
OCC12C3C4CC(C31)N42
| false
|
CCC12C3C4CC3C1C42
|
C1C2C3C4C1N2C34
| 123.155
| 30.8288
| -0.5664
| 2
| 1
|
28,666
| 5.81511
| 1.01594
| 0.86484
| 0.4696
| 83.31
| -0.226
| -0.0301
| 0.1958
| 1,242.452
| 0.102309
| -399.591513
| -399.58418
| -399.583236
| -399.623239
| 28.46
|
OC1=NC=C(C=C1)C#C
|
C#Cc1ccc(O)nc1
| false
|
CCC1CCC(C)CC1
|
c1ccncc1
| 119.123
| 33.8368
| 0.7685
| 2
| 1
|
19,250
| 3.16453
| 2.00052
| 1.54983
| 1.6839
| 68.02
| -0.2348
| -0.0262
| 0.2086
| 863.1733
| 0.141269
| -363.821916
| -363.814151
| -363.813206
| -363.854595
| 28.4
|
CC1C(C=O)C2CN12
|
CC1C(C=O)C2CN12
| true
|
CCC1C(C)C2CC12
|
C1CN2CC12
| 111.144
| 29.51
| -0.1122
| 2
| 0
|
112,570
| 3.59415
| 0.90641
| 0.87235
| 1.2897
| 88.01
| -0.2423
| 0.0213
| 0.2636
| 1,490.3511
| 0.204596
| -388.311968
| -388.302013
| -388.301068
| -388.34667
| 38.121
|
CCC1CC(C)(O)C=C1
|
CCC1C=CC(C)(O)C1
| false
|
CCC1CCC(C)(C)C1
|
C1=CCCC1
| 126.199
| 38.1618
| 1.7235
| 1
| 1
|
127,899
| 2.65453
| 1.63264
| 1.01772
| 3.7056
| 74.08
| -0.2419
| -0.0804
| 0.1615
| 1,092.7593
| 0.099208
| -466.095096
| -466.086687
| -466.085743
| -466.128369
| 30.349
|
CN=C1N=NON=C1N
|
CN=c1nnonc1N
| false
|
CCC1CCCCC1C
|
N=c1cnonn1
| 127.107
| 27.9924
| -1.4227
| 6
| 1
|
58,843
| 3.03298
| 1.26045
| 1.1767
| 2.2055
| 78.86
| -0.2272
| 0.0072
| 0.2344
| 1,155.1835
| 0.171108
| -403.132736
| -403.123953
| -403.123009
| -403.166131
| 33.867
|
CC(O)C12CC=CC1N2
|
CC(O)C12CC=CC1N2
| true
|
CC(C)C12CCCC1C2
|
C1=CC2NC2C1
| 125.171
| 35.0925
| 0.0377
| 2
| 2
|
65,225
| 2.65649
| 1.41723
| 1.09626
| 2.3994
| 79.44
| -0.2634
| 0.0256
| 0.2889
| 1,166.455
| 0.171007
| -403.138419
| -403.129677
| -403.128733
| -403.171912
| 33.322
|
CC1(CC1)C1COC1=N
|
CC1(C2COC2=N)CC1
| false
|
CC1CCC1C1(C)CC1
|
N=C1OCC1C1CC1
| 125.171
| 34.5097
| 1.41017
| 2
| 1
|
48,498
| 3.61893
| 1.58596
| 1.38036
| 4.0528
| 69.21
| -0.2476
| -0.024
| 0.2236
| 921.3594
| 0.112919
| -420.548776
| -420.54238
| -420.541436
| -420.579784
| 25.331
|
O=CC12C3C1C1C3OC21
|
O=CC12C3OC4C3C1C42
| false
|
CCC12C3CC4C3C1C42
|
O1C2C3C1C1C2C31
| 122.123
| 27.628
| -0.1715
| 2
| 0
|
45,543
| 4.39268
| 1.2586
| 1.02157
| 5.952
| 77.19
| -0.2142
| 0.0008
| 0.215
| 1,126.4728
| 0.14013
| -418.063948
| -418.056834
| -418.05589
| -418.095356
| 28.414
|
O=C1NC2CCNC2=C1
|
O=C1C=C2NCCC2N1
| false
|
CC1CC2CCCC2C1
|
O=C1C=C2NCCC2N1
| 124.143
| 32.6334
| -0.638
| 2
| 2
|
67,863
| 2.52262
| 1.69936
| 1.42038
| 4.1157
| 72.93
| -0.2508
| -0.0075
| 0.2433
| 985.3848
| 0.136657
| -421.8733
| -421.865645
| -421.8647
| -421.905297
| 29.366
|
CC12C=CCC1OC2=O
|
CC12C=CCC1OC2=O
| true
|
CC1CC2CCCC12C
|
O=C1OC2CC=CC12
| 124.139
| 31.744
| 0.878
| 2
| 0
|
75,378
| 2.83218
| 1.51378
| 1.03453
| 0.3162
| 93.49
| -0.2016
| -0.005
| 0.1966
| 1,199.7052
| 0.184776
| -349.992538
| -349.984524
| -349.98358
| -350.0248
| 31.915
|
CC1=CCC2CCC=C12
|
CC1=CCC2CCC=C12
| true
|
CC1CCC2CCCC12
|
C1=CC2=CCCC2C1
| 120.195
| 39.181
| 2.6728
| 0
| 0
|
15,209
| 2.56021
| 1.98475
| 1.53918
| 5.5536
| 63.26
| -0.2655
| -0.0123
| 0.2532
| 853.3305
| 0.095993
| -357.645459
| -357.637664
| -357.636719
| -357.677794
| 27.477
|
NC1C(C#N)C1C#N
|
N#CC1C(N)C1C#N
| false
|
CCC1C(C)C1CC
|
C1CC1
| 107.116
| 26.1814
| -0.39314
| 3
| 1
|
125,897
| 4.45027
| 1.21042
| 0.98872
| 4.451
| 74.93
| -0.2465
| -0.0351
| 0.2114
| 1,170.0762
| 0.136801
| -417.998969
| -417.991272
| -417.990328
| -418.031187
| 29.189
|
CC1CC2=C(C1)N=NO2
|
CC1Cc2nnoc2C1
| false
|
CC1CC2CCCC2C1
|
C1Cc2nnoc2C1
| 124.143
| 30.87
| 0.8043
| 3
| 0
|
51,707
| 5.0638
| 0.80261
| 0.72159
| 1.804
| 73.17
| -0.2438
| -0.0336
| 0.2102
| 1,495.358
| 0.147811
| -439.142843
| -439.134022
| -439.133078
| -439.177795
| 31.464
|
O=CCC1CNC(=O)C1
|
O=CCC1CNC(=O)C1
| true
|
CCCC1CCC(C)C1
|
O=C1CCCN1
| 127.143
| 31.7977
| -0.2885
| 2
| 1
|
30,090
| 2.54671
| 1.84241
| 1.07632
| 6.2412
| 67.53
| -0.2322
| -0.0558
| 0.1765
| 1,035.782
| 0.101002
| -473.882315
| -473.874398
| -473.873454
| -473.915427
| 28.351
|
CN1C=COC(=O)C1=O
|
Cn1ccoc(=O)c1=O
| false
|
CC1CCCC(C)C1C
|
O=c1[nH]ccoc1=O
| 127.099
| 30.219
| -0.6615
| 4
| 0
|
21,825
| 6.11848
| 1.49006
| 1.19824
| 0.7562
| 58.3
| -0.2358
| -0.0095
| 0.2264
| 902.5544
| 0.086425
| -410.864265
| -410.857834
| -410.85689
| -410.895268
| 23.147
|
O=CNC1=CNN=N1
|
O=CNc1c[nH]nn1
| false
|
CCCC1CCCC1
|
c1c[nH]nn1
| 112.092
| 26.0694
| -0.627
| 3
| 2
|
120,232
| 2.98179
| 1.03151
| 0.85873
| 3.5242
| 79.9
| -0.2338
| -0.0181
| 0.2157
| 1,414.8334
| 0.170174
| -403.122398
| -403.113287
| -403.112343
| -403.156963
| 33.562
|
CCCC1C2NC2C1=O
|
CCCC1C(=O)C2NC12
| false
|
CCCC1C(C)C2CC12
|
O=C1CC2NC12
| 125.171
| 34.1167
| 0.3258
| 2
| 1
|
40,695
| 3.61719
| 0.96132
| 0.88757
| 1.765
| 83.43
| -0.2512
| 0.0903
| 0.3415
| 1,412.0606
| 0.182371
| -387.041106
| -387.032303
| -387.031359
| -387.075412
| 33.391
|
C1CC1C1OC1C1CC1
|
C1CC1C1OC1C1CC1
| true
|
C1CC1C1CC1C1CC1
|
C1CC1C1OC1C1CC1
| 124.183
| 34.109
| 1.5738
| 1
| 0
|
105,103
| 2.72149
| 1.16343
| 1.00813
| 1.5744
| 81.86
| -0.2395
| 0.0728
| 0.3122
| 1,310.5982
| 0.194534
| -404.303259
| -404.293899
| -404.292955
| -404.338098
| 34.811
|
CCC1(CN1)C1CCO1
|
CCC1(C2CCO2)CN1
| false
|
CCC1(C2CCC2)CC1
|
C1CC(C2CN2)O1
| 127.187
| 35.3817
| 0.5273
| 2
| 1
|
31,069
| 2.23724
| 1.45812
| 0.89764
| 2.6039
| 81.82
| -0.1788
| 0.036
| 0.2147
| 1,318.147
| 0.15842
| -419.256008
| -419.245977
| -419.245033
| -419.291881
| 34.799
|
COC1=C(C)NC(C)=N1
|
COc1nc(C)[nH]c1C
| false
|
CCC1CC(C)CC1C
|
c1c[nH]cn1
| 126.159
| 34.6137
| 1.03514
| 2
| 1
|
107,515
| 1.97547
| 1.64882
| 1.08481
| 2.2009
| 85.25
| -0.2259
| 0.0512
| 0.2771
| 1,196.3393
| 0.16979
| -365.939263
| -365.930075
| -365.929131
| -365.973219
| 34.959
|
CCC12NC1CC2C#C
|
C#CC1CC2NC12CC
| false
|
CCC1CC2CC12CC
|
C1CC2NC12
| 121.183
| 36.8857
| 0.7601
| 1
| 1
|
71,572
| 3.24889
| 1.47506
| 1.45655
| 1.6355
| 78.34
| -0.227
| 0.0792
| 0.3063
| 1,026.3184
| 0.171465
| -403.110681
| -403.102889
| -403.101945
| -403.142293
| 31.912
|
CC12CC3(C)OC1C3N2
|
CC12CC3(C)OC1C3N2
| true
|
CC12CC3C1CC3(C)C2
|
C1C2NC3C1OC23
| 125.171
| 33.2237
| 0.2781
| 2
| 1
|
99,148
| 4.01532
| 0.86312
| 0.75444
| 2.4698
| 70.18
| -0.2459
| 0.0535
| 0.2993
| 1,511.7036
| 0.145278
| -476.235221
| -476.225
| -476.224056
| -476.272597
| 34.979
|
CNC(=O)OC1CC1O
|
CNC(=O)OC1CC1O
| true
|
CCC(C)CC1CC1C
|
C1CC1
| 131.131
| 29.9525
| -0.5244
| 3
| 2
|
16,594
| 2.52045
| 2.16775
| 1.98422
| 2.6774
| 66.73
| -0.2354
| 0.0583
| 0.2936
| 827.6985
| 0.153924
| -384.904884
| -384.897134
| -384.89619
| -384.936291
| 30.444
|
CC1C2C(O)C2C1O
|
CC1C(O)C2C(O)C12
| false
|
CC1C(C)C2C(C)C12
|
C1CC2CC12
| 114.144
| 28.1576
| -0.3961
| 2
| 2
|
44,318
| 3.45311
| 1.94633
| 1.47153
| 4.8138
| 64.84
| -0.2481
| 0.0008
| 0.2489
| 840.0681
| 0.102035
| -436.580603
| -436.574673
| -436.573729
| -436.610667
| 24.704
|
O=C1NC2C3C4OC13C24
|
O=C1NC2C3C4OC13C24
| true
|
CC1CC2C3C4CC13C24
|
O=C1NC2C3C4OC13C24
| 123.111
| 26.5147
| -1.118
| 2
| 1
|
15,402
| 4.59898
| 1.13182
| 1.0116
| 2.854
| 66.63
| -0.2652
| 0.0033
| 0.2685
| 1,138.6831
| 0.130304
| -379.893637
| -379.88546
| -379.884516
| -379.926887
| 29.144
|
OCCN1CC1C#N
|
N#CC1CN1CCO
| false
|
CCCC1CC1CC
|
C1CN1
| 112.132
| 28.0598
| -0.81352
| 3
| 1
|
26,304
| 3.51366
| 1.06777
| 0.98083
| 2.8143
| 68.3
| -0.225
| 0.0102
| 0.2352
| 1,238.2715
| 0.123314
| -475.038324
| -475.029782
| -475.028837
| -475.071969
| 31.403
|
CC(O)C1=COC(=N)O1
|
CC(O)c1coc(=N)o1
| false
|
CC1CCC(C(C)C)C1
|
N=c1occo1
| 129.115
| 27.4625
| 0.40537
| 4
| 2
|
81,882
| 3.11096
| 1.33582
| 1.02774
| 2.1997
| 64.56
| -0.2464
| -0.0616
| 0.1849
| 1,093.9641
| 0.099519
| -473.789123
| -473.781094
| -473.78015
| -473.822076
| 29.014
|
OC1C2NC2(C=O)C1=O
|
O=CC12NC1C(O)C2=O
| false
|
CCC12CC1C(C)C2C
|
O=C1CC2NC12
| 127.099
| 26.7325
| -2.1605
| 4
| 2
|
81,141
| 2.44642
| 1.67668
| 1.2319
| 1.9581
| 81.87
| -0.2351
| 0.0327
| 0.2678
| 1,074.0841
| 0.158947
| -385.834366
| -385.826213
| -385.825268
| -385.866622
| 32.575
|
CC1C2CC1(OC2)C#C
|
C#CC12CC(CO1)C2C
| false
|
CCC12CCC(C1)C2C
|
C1OC2CC1C2
| 122.167
| 34.787
| 1.0446
| 1
| 0
|
25,237
| 3.35367
| 1.6731
| 1.12452
| 7.5848
| 68.93
| -0.2375
| -0.002
| 0.2355
| 989.2376
| 0.104994
| -432.932708
| -432.925885
| -432.92494
| -432.964118
| 25.828
|
O=C1NCC2=C1N=CN2
|
O=C1NCc2[nH]cnc21
| false
|
CC1CCC2CCCC12
|
O=C1NCc2[nH]cnc21
| 123.115
| 29.7579
| -0.3469
| 2
| 2
|
23,480
| 3.49333
| 1.39085
| 1.20586
| 1.1957
| 79.37
| -0.2356
| 0.0107
| 0.2463
| 1,060.4193
| 0.149093
| -401.863798
| -401.856588
| -401.855643
| -401.895355
| 29.176
|
ON=C1C2CC3CC1C23
|
ON=C1C2CC3CC1C32
| false
|
CCC1C2CC3CC1C32
|
N=C1C2CC3CC1C32
| 123.155
| 32.4155
| 1.1024
| 2
| 1
|
55,816
| 3.63809
| 1.01955
| 0.92875
| 3.093
| 79.1
| -0.2336
| -0.0115
| 0.2221
| 1,316.2246
| 0.170284
| -403.117611
| -403.108699
| -403.107755
| -403.152107
| 33.069
|
CC(=O)CC1C2CCN12
|
CC(=O)CC1C2CCN21
| false
|
CC(C)CC1C2CCC21
|
C1CN2CC12
| 125.171
| 34.197
| 0.422
| 2
| 0
|
33,999
| 3.36652
| 1.41202
| 1.19265
| 3.2184
| 70.54
| -0.2689
| 0.0012
| 0.2701
| 1,023.7235
| 0.114136
| -416.81089
| -416.803558
| -416.802613
| -416.84296
| 27.602
|
N#CC12CC1CN=CO2
|
N#CC12CC1CN=CO2
| true
|
CCC12CCCCC1C2
|
C1=NCC2CC2O1
| 122.127
| 30.895
| 0.32718
| 3
| 0
|
106,248
| 2.56792
| 1.27687
| 1.0511
| 4.0184
| 80.06
| -0.2407
| 0.0117
| 0.2524
| 1,240.4336
| 0.170128
| -403.156123
| -403.146912
| -403.145967
| -403.190062
| 34.596
|
CCC12NC(=O)C1C2C
|
CCC12NC(=O)C1C2C
| true
|
CCC12CC(C)C1C2C
|
O=C1NC2CC12
| 125.171
| 33.8187
| 0.5309
| 1
| 1
|
44,885
| 2.98961
| 1.58163
| 1.37441
| 4.802
| 72.63
| -0.2351
| 0.0177
| 0.2528
| 978.0438
| 0.138415
| -417.980777
| -417.973797
| -417.972853
| -418.011959
| 28.411
|
O=C1NC2CC1C21CN1
|
O=C1NC2CC1C21CN1
| true
|
CC1CC2CC1C21CC1
|
O=C1NC2CC1C21CN1
| 124.143
| 30.7714
| -1.1533
| 2
| 2
|
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