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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
80,402
| 2.84631
| 1.35784
| 1.22028
| 1.2802
| 84.88
| -0.2304
| 0.0767
| 0.3071
| 1,177.6267
| 0.205047
| -388.29529
| -388.285973
| -388.285029
| -388.328716
| 36.645
|
CC1C2CC(C)(C)OC12
|
CC1C2CC(C)(C)OC12
| true
|
CC1C2CC(C)(C)CC12
|
C1CC2CC2O1
| 126.199
| 36.223
| 1.8198
| 1
| 0
|
66,892
| 2.65142
| 2.11119
| 1.46461
| 4.0219
| 65.13
| -0.2174
| -0.0255
| 0.1919
| 867.4198
| 0.100848
| -436.646036
| -436.639143
| -436.638199
| -436.677101
| 27.155
|
OC12C3C=CN(C13)C2=O
|
O=C1N2C=CC3C2C13O
| false
|
CC1C2CCC3C2C13C
|
O=C1C2C3C=CN1C32
| 123.111
| 28.2138
| -0.9146
| 2
| 1
|
52,736
| 2.59219
| 0.9976
| 0.74653
| 1.6184
| 75.54
| -0.2512
| -0.0495
| 0.2017
| 1,488.2617
| 0.121005
| -437.902858
| -437.892659
| -437.891715
| -437.939812
| 34.586
|
CC#CC(C=O)C(N)=O
|
CC#CC(C=O)C(N)=O
| true
|
CCCC(CC)C(C)C
| 125.127
| 32.1984
| -0.6899
| 2
| 1
|
|
35,401
| 2.93491
| 1.57165
| 1.29997
| 4.2495
| 78.41
| -0.252
| 0.0291
| 0.2811
| 1,010.8546
| 0.149663
| -364.772457
| -364.765273
| -364.764329
| -364.804011
| 28.944
|
N#CC1CC2C3CC3C12
|
N#CC1CC2C3CC3C12
| true
|
CCC1CC2C3CC3C12
|
C1CC2C1C1CC21
| 119.167
| 32.297
| 1.41198
| 1
| 0
|
101,920
| 1.93458
| 1.31967
| 0.94929
| 3.4085
| 75.51
| -0.2452
| 0.0278
| 0.273
| 1,320.0751
| 0.169079
| -440.300079
| -440.289679
| -440.288735
| -440.336751
| 36.5
|
CCC(C1CO1)C(N)=O
|
CCC(C(N)=O)C1CO1
| false
|
CCC(C(C)C)C1CC1
|
C1CO1
| 129.159
| 32.7154
| -0.1033
| 2
| 1
|
15,957
| 3.18398
| 1.91162
| 1.37521
| 1.8297
| 67.18
| -0.2538
| 0.01
| 0.2639
| 896.1018
| 0.117927
| -362.567958
| -362.560502
| -362.559558
| -362.599919
| 27.687
|
C#CC1OCC11CN1
|
C#CC1OCC12CN2
| false
|
CCC1CCC12CC2
|
C1NC12COC2
| 109.128
| 29.3067
| -0.6396
| 2
| 1
|
126,196
| 1.95798
| 1.69643
| 0.97508
| 2.2332
| 78.7
| -0.2106
| 0.0327
| 0.2434
| 1,235.2267
| 0.159285
| -419.247694
| -419.237981
| -419.237037
| -419.28292
| 34.939
|
CCC1=C(C)NN=C1O
|
CCc1c(O)n[nH]c1C
| false
|
CCC1C(C)CCC1C
|
c1cn[nH]c1
| 126.159
| 34.3675
| 0.98612
| 2
| 2
|
95,939
| 2.1868
| 1.46635
| 1.36643
| 1.1136
| 71.2
| -0.2393
| -0.0304
| 0.2089
| 1,079.417
| 0.157322
| -460.176917
| -460.167608
| -460.166664
| -460.211202
| 34.229
|
CC1(OCCC1O)C=O
|
CC1(C=O)OCCC1O
| false
|
CCC1(C)CCCC1C
|
C1CCOC1
| 130.143
| 31.0448
| -0.2748
| 3
| 1
|
12,472
| 3.47207
| 1.94195
| 1.34269
| 5.0761
| 67.94
| -0.2594
| -0.0385
| 0.2209
| 901.0001
| 0.132428
| -383.780991
| -383.774031
| -383.773087
| -383.81236
| 26.219
|
O=C1OCCCC=C1
|
O=C1C=CCCCO1
| false
|
CC1CCCCCC1
|
O=C1C=CCCCO1
| 112.128
| 29.333
| 0.8796
| 2
| 0
|
122,625
| 3.72786
| 0.6743
| 0.60798
| 2.7359
| 82.72
| -0.2407
| 0.0799
| 0.3206
| 1,883.8301
| 0.204378
| -425.406383
| -425.395749
| -425.394805
| -425.443624
| 37.486
|
CC1COC1CCCO
|
CC1COC1CCCO
| true
|
CCCCC1CCC1C
|
C1COC1
| 130.187
| 35.2238
| 0.7938
| 2
| 1
|
121,270
| 3.97343
| 0.92891
| 0.8328
| 2.2247
| 78.44
| -0.2276
| 0.0845
| 0.3121
| 1,442.7495
| 0.182846
| -424.198626
| -424.189758
| -424.188814
| -424.232743
| 33.02
|
COCC1COC2CC12
|
COCC1COC2CC12
| true
|
CCCC1CCC2CC12
|
C1CC2CC2O1
| 128.171
| 33.213
| 0.6677
| 2
| 0
|
80,905
| 2.30812
| 1.37434
| 1.29603
| 0.2085
| 93.7
| -0.2731
| 0.0847
| 0.3578
| 1,223.3527
| 0.227315
| -352.315332
| -352.304964
| -352.30402
| -352.350187
| 39.875
|
CC1C2CC1(C)C2(C)C
|
CC1C2CC1(C)C2(C)C
| true
|
CC1C2CC1(C)C2(C)C
|
C1C2CC1C2
| 124.227
| 39.159
| 2.6885
| 0
| 0
|
127,096
| 3.95
| 1.05197
| 0.85148
| 2.3535
| 84.97
| -0.1802
| 0.0306
| 0.2107
| 1,390.4618
| 0.171259
| -399.333808
| -399.324121
| -399.323177
| -399.369349
| 34.346
|
CN(C)C1=CN(C)N=C1
|
CN(C)c1cnn(C)c1
| false
|
CC1CCC(C(C)C)C1
|
c1cn[nH]c1
| 125.175
| 37.535
| 0.4861
| 3
| 0
|
112,520
| 2.28656
| 1.20776
| 1.05799
| 4.1359
| 78.92
| -0.2739
| 0.0038
| 0.2777
| 1,276.4157
| 0.169824
| -403.152391
| -403.142692
| -403.141748
| -403.187656
| 34.9
|
CCC1OC(C#N)C1C
|
CCC1OC(C#N)C1C
| true
|
CCC1CC(CC)C1C
|
C1COC1
| 125.171
| 33.729
| 1.32348
| 2
| 0
|
39,111
| 3.68337
| 1.14039
| 1.06319
| 1.504
| 83.12
| -0.2279
| 0.0793
| 0.3072
| 1,236.9361
| 0.183419
| -387.037857
| -387.029739
| -387.028795
| -387.070892
| 31.749
|
C1C2COC12C1CCC1
|
C1CC(C23CC2CO3)C1
| false
|
C1CC(C23CCC2C3)C1
|
C1CC(C23CC2CO3)C1
| 124.183
| 34.131
| 1.5754
| 1
| 0
|
16,547
| 2.8908
| 2.4403
| 1.64477
| 3.0998
| 57.12
| -0.2387
| -0.0409
| 0.1978
| 778.7631
| 0.107007
| -419.644029
| -419.637259
| -419.636315
| -419.675237
| 25.154
|
OC1C2OCC2C1=O
|
O=C1C(O)C2OCC12
| false
|
CC1C(C)C2CCC12
|
O=C1CC2OCC12
| 114.1
| 24.2438
| -1.055
| 3
| 1
|
89,703
| 3.697
| 1.25502
| 1.15355
| 3.4339
| 68.95
| -0.2693
| -0.0092
| 0.2601
| 1,066.0287
| 0.125425
| -437.871375
| -437.86404
| -437.863096
| -437.903113
| 28.911
|
OC1CC2(CC1O2)C#N
|
N#CC12CC(O)C(C1)O2
| false
|
CCC12CC(C)C(C1)C2
|
C1CC2CC1O2
| 125.127
| 28.4578
| -0.19772
| 3
| 1
|
99,678
| 1.95368
| 1.42786
| 0.97516
| 3.4237
| 79.7
| -0.2368
| 0.0301
| 0.2668
| 1,279.3657
| 0.172053
| -399.307281
| -399.297815
| -399.296871
| -399.341988
| 34.246
|
NCC(C#N)N1CCC1
|
N#CC(CN)N1CCC1
| false
|
CCC(CC)C1CCC1
|
C1CNC1
| 125.175
| 34.6454
| -0.45702
| 3
| 1
|
92,777
| 3.36908
| 1.18174
| 0.89898
| 2.3642
| 69.9
| -0.2515
| -0.0903
| 0.1611
| 1,212.5438
| 0.111562
| -457.802524
| -457.794259
| -457.793315
| -457.835891
| 29.679
|
OC1CC=C(C=O)C1=O
|
O=CC1=CCC(O)C1=O
| false
|
CCC1CCC(C)C1C
|
O=C1C=CCC1
| 126.111
| 29.7778
| -0.5546
| 3
| 1
|
77,803
| 2.49093
| 1.42456
| 1.08514
| 2.5562
| 72.07
| -0.246
| -0.0571
| 0.1888
| 1,117.1767
| 0.121856
| -437.860789
| -437.852334
| -437.85139
| -437.894137
| 30.804
|
CN1C2C(=O)CC12C=O
|
CN1C2C(=O)CC21C=O
| false
|
CCC12CC(C)C1C2C
|
O=C1CC2NC12
| 125.127
| 29.97
| -0.7891
| 3
| 0
|
131,845
| 5.72752
| 0.78467
| 0.71446
| 1.5074
| 70.13
| -0.2262
| -0.0272
| 0.199
| 1,506.8176
| 0.12486
| -467.341578
| -467.332833
| -467.331889
| -467.376172
| 30.837
|
OCCN=C1NN=NN1
|
OCCN=c1[nH]nn[nH]1
| false
|
CCCCC1CCCC1
|
N=c1[nH]nn[nH]1
| 129.123
| 28.2492
| -1.9742
| 4
| 3
|
104,137
| 3.57691
| 1.07423
| 1.03221
| 3.5737
| 76.6
| -0.2565
| 0.0296
| 0.286
| 1,254.763
| 0.170057
| -440.299209
| -440.289928
| -440.288984
| -440.3333
| 34.524
|
COC1(C)COC(=N)C1
|
COC1(C)COC(=N)C1
| true
|
CCC1(C)CCC(C)C1
|
N=C1CCCO1
| 129.159
| 33.7097
| 0.78907
| 3
| 1
|
126,367
| 3.13158
| 1.02159
| 0.82941
| 2.6025
| 81.84
| -0.2445
| 0.0201
| 0.2646
| 1,463.3784
| 0.172153
| -399.380358
| -399.370853
| -399.369908
| -399.416429
| 33.761
|
CCC1=NC(CC)=NN1
|
CCc1n[nH]c(CC)n1
| false
|
CCC1CCC(CC)C1
|
c1nc[nH]n1
| 125.175
| 35.1387
| 0.9295
| 2
| 1
|
62,752
| 2.49875
| 1.55669
| 1.25669
| 3.9241
| 69.15
| -0.2634
| 0.0028
| 0.2662
| 1,048.9078
| 0.133234
| -458.963663
| -458.954734
| -458.953789
| -458.996732
| 33.42
|
CC1(O)C2OC(=O)C12C
|
CC1(O)C2OC(=O)C21C
| false
|
CC1CC2C(C)(C)C12C
|
O=C1OC2CC12
| 128.127
| 28.6108
| -0.3173
| 3
| 1
|
23,909
| 4.75542
| 0.90129
| 0.88878
| 1.9432
| 51.37
| -0.2657
| 0.083
| 0.3487
| 1,283.8739
| 0.11385
| -531.30323
| -531.294587
| -531.293643
| -531.337684
| 29.28
|
COCCC(F)(F)F
|
COCCC(F)(F)F
| true
|
CCCCC(C)(C)C
| 128.093
| 22.548
| 1.5852
| 1
| 0
|
|
22,322
| 3.55627
| 1.19701
| 0.9008
| 3.6273
| 82.7
| -0.1942
| -0.0482
| 0.1461
| 1,244.8859
| 0.123886
| -434.05008
| -434.041326
| -434.040382
| -434.083437
| 32.356
|
CC1=CC(=NO)C(=N)N1
|
CC1=CC(=NO)C(=N)N1
| true
|
CCC1CC(C)CC1C
|
N=C1C=CNC1=N
| 125.131
| 33.8409
| 0.30087
| 3
| 3
|
90,240
| 3.4853
| 1.3928
| 1.32124
| 1.7614
| 82.56
| -0.2417
| 0.0567
| 0.2984
| 1,072.6492
| 0.184239
| -386.985988
| -386.978559
| -386.977615
| -387.017333
| 31.155
|
CC1CC23COC2C1C3
|
CC1CC23COC2C1C3
| true
|
CC1CC23CCC2C1C3
|
C1CC23COC2C1C3
| 124.183
| 34.061
| 1.4313
| 1
| 0
|
29,606
| 3.16202
| 1.14063
| 0.85603
| 2.3231
| 74.44
| -0.2259
| 0.0056
| 0.2315
| 1,298.7041
| 0.123876
| -437.905172
| -437.896642
| -437.895698
| -437.939214
| 30.426
|
CC1=COC=C1OC=N
|
Cc1cocc1OC=N
| false
|
CCCC1CCCC1C
|
c1ccoc1
| 125.127
| 32.8567
| 1.57389
| 3
| 1
|
15,111
| 8.28916
| 0.72919
| 0.69935
| 1.4181
| 78.69
| -0.2348
| 0.0577
| 0.2925
| 1,596.6751
| 0.163951
| -327.8607
| -327.851746
| -327.850802
| -327.894957
| 32.3
|
C#CCCCN1CC1
|
C#CCCCN1CC1
| true
|
CCCCCC1CC1
|
C1CN1
| 109.172
| 34.507
| 0.7154
| 1
| 0
|
38,593
| 3.19724
| 2.1845
| 1.86933
| 0.9016
| 72.53
| -0.2244
| 0.0834
| 0.3078
| 806.5864
| 0.152763
| -401.907257
| -401.901815
| -401.900871
| -401.936696
| 24.447
|
C1C2C3OC4CC2N1C34
|
C1C2OC3C4CN(C14)C23
| false
|
C1C2CC3C4CC(C14)C23
|
C1C2OC3C4CN(C14)C23
| 123.155
| 31.05
| -0.1599
| 2
| 0
|
25,770
| 4.20076
| 1.02464
| 0.82799
| 2.9442
| 77.7
| -0.207
| -0.0362
| 0.1708
| 1,321.0188
| 0.123874
| -437.943172
| -437.934442
| -437.933498
| -437.97673
| 32.096
|
CC(=O)C1=CC(O)=CN1
|
CC(=O)c1cc(O)c[nH]1
| false
|
CC1CCC(C(C)C)C1
|
c1cc[nH]c1
| 125.127
| 32.462
| 0.9229
| 2
| 2
|
106,878
| 1.92308
| 1.89496
| 1.14826
| 2.4438
| 79.49
| -0.2231
| -0.0219
| 0.2012
| 1,117.4866
| 0.157791
| -423.001117
| -422.992234
| -422.99129
| -423.034602
| 33.089
|
COC12CC1(CC2)C=O
|
COC12CCC1(C=O)C2
| false
|
CCC12CCC1(CC)C2
|
C1CC2CC12
| 126.155
| 32.088
| 0.7544
| 2
| 0
|
27,088
| 3.29408
| 1.44453
| 1.01129
| 1.1493
| 71.14
| -0.1735
| 0.0029
| 0.1764
| 1,098.4089
| 0.113834
| -453.976711
| -453.969072
| -453.968128
| -454.009481
| 29.156
|
OC1=C(OC=N)C=CN1
|
N=COc1cc[nH]c1O
| false
|
CCCC1CCCC1C
|
c1cc[nH]c1
| 126.115
| 31.8692
| 0.70617
| 3
| 3
|
29,581
| 2.87832
| 1.34933
| 0.97401
| 1.8229
| 78.12
| -0.1921
| 0.0318
| 0.2238
| 1,204.6688
| 0.149168
| -401.954999
| -401.946741
| -401.945797
| -401.988283
| 31.663
|
NC1=COC=C1C1CC1
|
Nc1cocc1C1CC1
| false
|
CC1CCCC1C1CC1
|
c1cc(C2CC2)co1
| 123.155
| 35.0954
| 1.7392
| 2
| 1
|
60,170
| 3.31077
| 0.81354
| 0.7212
| 1.5902
| 90.4
| -0.254
| 0.0823
| 0.3362
| 1,727.392
| 0.225489
| -389.495811
| -389.484476
| -389.483532
| -389.532703
| 41.642
|
CC(C)CC1OC1(C)C
|
CC(C)CC1OC1(C)C
| true
|
CC(C)CC1CC1(C)C
|
C1CO1
| 128.215
| 38.407
| 2.2099
| 1
| 0
|
14,663
| 13.3441
| 0.52909
| 0.51378
| 1.3482
| 90.02
| -0.2278
| -0.0136
| 0.2142
| 2,114.2247
| 0.128317
| -346.553095
| -346.543426
| -346.542481
| -346.589053
| 32.287
|
CCC#CC#CCO
|
CCC#CC#CCO
| true
|
CCCCCCCC
| 108.14
| 32.9288
| 0.3955
| 1
| 1
|
|
13,706
| 4.66062
| 0.90465
| 0.85389
| 2.3058
| 71.4
| -0.2446
| 0.021
| 0.2656
| 1,354.9669
| 0.128479
| -383.682503
| -383.673457
| -383.672513
| -383.717613
| 31.425
|
OCC#CC1CC1O
|
OCC#CC1CC1O
| true
|
CCCCC1CC1C
|
C1CC1
| 112.128
| 28.9756
| -0.6371
| 2
| 2
|
73,647
| 2.29569
| 1.67578
| 1.45693
| 3.3393
| 74.83
| -0.2257
| -0.0291
| 0.1967
| 1,020.94
| 0.158886
| -423.046261
| -423.037938
| -423.036994
| -423.07942
| 31.746
|
CC12OCCC1CC2=O
|
CC12OCCC1CC2=O
| true
|
CC1CC2CCCC12C
|
O=C1CC2CCOC12
| 126.155
| 32.088
| 0.7544
| 2
| 0
|
84,905
| 2.90906
| 1.43206
| 1.0834
| 5.5627
| 70.73
| -0.2679
| -0.0131
| 0.2548
| 1,089.8676
| 0.124824
| -437.888778
| -437.880726
| -437.879781
| -437.921435
| 30.119
|
OC1C=CCOC1C#N
|
N#CC1OCC=CC1O
| false
|
CCC1CCCCC1C
|
C1=CCOCC1
| 125.127
| 30.4998
| -0.17412
| 3
| 1
|
123,813
| 5.53455
| 1.00001
| 0.89881
| 2.9716
| 70.53
| -0.2323
| 0.0127
| 0.245
| 1,272.426
| 0.126259
| -434.065976
| -434.058412
| -434.057468
| -434.098969
| 28.049
|
C1CC1OC1=NNC=N1
|
c1nc(OC2CC2)n[nH]1
| false
|
C1CCC(CC2CC2)C1
|
c1nc(OC2CC2)n[nH]1
| 125.131
| 30.0327
| 0.3459
| 3
| 1
|
89,607
| 3.83329
| 1.11605
| 0.94992
| 2.1792
| 73.19
| -0.2408
| -0.0191
| 0.2217
| 1,238.0091
| 0.146179
| -439.062697
| -439.053684
| -439.05274
| -439.096842
| 33.039
|
CC(=O)C12CC(O)C1N2
|
CC(=O)C12CC(O)C1N2
| true
|
CC1CC2(C(C)C)CC12
|
C1CC2NC12
| 127.143
| 30.9595
| -0.9494
| 3
| 2
|
64,202
| 2.44783
| 1.49064
| 1.37441
| 2.4374
| 78.29
| -0.2309
| 0.0672
| 0.2981
| 1,090.8924
| 0.180828
| -424.198803
| -424.189584
| -424.18864
| -424.232538
| 35.368
|
CC1(O)CCC11CCO1
|
CC1(O)CCC12CCO2
| false
|
CC1(C)CCC12CCC2
|
C1CC2(C1)CCO2
| 128.171
| 33.1578
| 0.6903
| 2
| 1
|
108,445
| 2.23184
| 1.76691
| 1.25262
| 2.9225
| 72.36
| -0.2276
| 0.0234
| 0.251
| 1,056.9755
| 0.147422
| -439.078266
| -439.069724
| -439.06878
| -439.111531
| 31.652
|
COC12CCC1NC2=O
|
COC12CCC1NC2=O
| true
|
CCC12CCC1CC2C
|
O=C1NC2CCC12
| 127.143
| 30.9047
| -0.3362
| 2
| 1
|
64,591
| 3.75914
| 1.18872
| 1.1714
| 2.7262
| 71.26
| -0.2292
| -0.0331
| 0.196
| 1,098.2949
| 0.135688
| -458.955477
| -458.947466
| -458.946522
| -458.988098
| 30.226
|
OC1(C=O)C2CCOC12
|
O=CC1(O)C2CCOC21
| false
|
CCC1(C)C2CCCC21
|
C1CC2CC2O1
| 128.127
| 28.8608
| -0.6649
| 3
| 1
|
42,794
| 2.39728
| 1.78236
| 1.42935
| 3.1617
| 65.37
| -0.2493
| -0.0609
| 0.1884
| 940.7488
| 0.112756
| -457.777959
| -457.77078
| -457.769836
| -457.80988
| 27.301
|
O=C1C2CCC(=O)C1O2
|
O=C1CCC2OC1C2=O
| false
|
CC1CCC2CC1C2C
|
O=C1CCC2OC1C2=O
| 126.111
| 27.909
| -0.3142
| 3
| 0
|
60,886
| 2.52
| 1.37574
| 1.13576
| 3.5988
| 67
| -0.262
| -0.0415
| 0.2205
| 1,102.3369
| 0.121463
| -475.002464
| -474.993509
| -474.992565
| -475.036606
| 31.989
|
OC(C=O)C1(CN1)C=O
|
O=CC(O)C1(C=O)CN1
| false
|
CCC(C)C1(CC)CC1
|
C1CN1
| 129.115
| 28.8685
| -1.9129
| 4
| 2
|
69,825
| 2.98807
| 1.51897
| 1.24017
| 1.2746
| 85.44
| -0.2143
| 0.0848
| 0.2991
| 1,106.3324
| 0.196518
| -367.184986
| -367.177089
| -367.176145
| -367.216635
| 32.943
|
CC12CC1N1CC1CC2
|
CC12CCC3CN3C1C2
| false
|
CC12CCC3CC3C1C2
|
C1CC2CN2C2CC12
| 123.199
| 36.24
| 1.243
| 1
| 0
|
21,583
| 7.86698
| 1.33013
| 1.13916
| 5.6744
| 61.22
| -0.2304
| -0.0651
| 0.1653
| 953.9673
| 0.084708
| -410.843533
| -410.836679
| -410.835734
| -410.874611
| 24.702
|
NC1=CN(C=O)N=N1
|
Nc1cn(C=O)nn1
| false
|
CCC1CCC(C)C1
|
c1c[nH]nn1
| 112.092
| 26.5829
| -1.1014
| 5
| 1
|
18,960
| 6.13234
| 1.38839
| 1.38269
| 1.0307
| 76.22
| -0.2097
| 0.0869
| 0.2966
| 988.4857
| 0.165929
| -327.826459
| -327.819385
| -327.818441
| -327.857696
| 27.936
|
CCN1C2C3CC2C13
|
CCN1C2C3CC2C31
| false
|
CCC1C2C3CC2C13
|
C1C2C3NC2C13
| 109.172
| 31.553
| 0.7088
| 1
| 0
|
83,671
| 2.25401
| 1.6698
| 1.11985
| 5.5101
| 77.38
| -0.2295
| 0.0194
| 0.2488
| 1,113.8922
| 0.148353
| -398.078669
| -398.070374
| -398.06943
| -398.111639
| 31.06
|
CN1C2CNC2C1C#N
|
CN1C(C#N)C2NCC21
| false
|
CCC1C(C)C2CCC12
|
C1NC2CNC12
| 123.159
| 32.7427
| -0.83562
| 3
| 1
|
13,996
| 4.16456
| 1.47539
| 1.26334
| 1.6249
| 71.53
| -0.2443
| 0.0384
| 0.2827
| 973.7019
| 0.129301
| -346.528495
| -346.520842
| -346.519898
| -346.560619
| 28.499
|
C#CC1CC11COC1
|
C#CC1CC12COC2
| false
|
CCC1CC12CCC2
|
C1CC12COC2
| 108.14
| 30.192
| 0.6561
| 1
| 0
|
125,589
| 4.28231
| 1.11034
| 0.95181
| 1.8581
| 75.65
| -0.2417
| 0.0199
| 0.2616
| 1,247.1203
| 0.137853
| -414.194414
| -414.186223
| -414.185279
| -414.228889
| 29.628
|
CC1=NNC(=N1)N1CC1
|
Cc1n[nH]c(N2CC2)n1
| false
|
CC1CCC(C2CC2)C1
|
c1n[nH]c(N2CC2)n1
| 124.147
| 33.3327
| -0.06688
| 3
| 1
|
9,349
| 7.41522
| 0.77649
| 0.71846
| 1.885
| 72.95
| -0.2646
| 0.0217
| 0.2862
| 1,632.1555
| 0.174663
| -386.192464
| -386.18235
| -386.181406
| -386.229117
| 34.197
|
CCCOC(=O)CC
|
CCCOC(=O)CC
| true
|
CCCCC(C)CC
| 116.16
| 31.541
| 1.3496
| 2
| 0
|
|
56,842
| 3.19881
| 1.13461
| 0.98022
| 2.592
| 69.08
| -0.2561
| 0.0023
| 0.2583
| 1,194.8576
| 0.123638
| -437.807395
| -437.799332
| -437.798388
| -437.840817
| 29.885
|
OC(C#N)C1C2CC1O2
|
N#CC(O)C1C2CC1O2
| false
|
CCC(C)C1C2CC1C2
|
C1C2CC1O2
| 125.127
| 28.3878
| -0.34182
| 3
| 1
|
7,952
| 3.15229
| 1.66212
| 1.29199
| 2.963
| 74.26
| -0.2333
| -0.0113
| 0.222
| 1,017.0419
| 0.176757
| -349.050609
| -349.042276
| -349.041332
| -349.083194
| 31.899
|
CC1CC(=O)CC1C
|
CC1CC(=O)CC1C
| true
|
CC1CC(C)C(C)C1
|
O=C1CCCC1
| 112.172
| 32.569
| 1.6215
| 1
| 0
|
35,081
| 3.38485
| 1.45526
| 1.2764
| 1.5352
| 82.04
| -0.2158
| 0.0057
| 0.2215
| 1,032.0926
| 0.149089
| -364.73902
| -364.731685
| -364.730741
| -364.770518
| 30.025
|
C#CC1C=CC2CN1C2
|
C#CC1C=CC2CN1C2
| true
|
CCC1CCC2CC1C2
|
C1=CC2CN(C1)C2
| 119.167
| 36.824
| 0.4898
| 1
| 0
|
95,298
| 2.09703
| 1.82024
| 1.39938
| 1.251
| 69.74
| -0.2511
| 0.0558
| 0.3068
| 1,013.2263
| 0.159637
| -460.151918
| -460.143684
| -460.14274
| -460.18432
| 32.422
|
OC1CCC2OCC12O
|
OC1CCC2OCC12O
| true
|
CC1CCC2CCC12C
|
C1CC2COC2C1
| 130.143
| 29.9306
| -0.729
| 3
| 2
|
71,281
| 2.75766
| 2.03656
| 1.49831
| 1.95
| 74.28
| -0.2434
| 0.0207
| 0.2641
| 918.5536
| 0.149662
| -401.93375
| -401.926813
| -401.925869
| -401.964582
| 28.716
|
CC12CC3C(OC=N1)C23
|
CC12CC3C(OC=N1)C32
| false
|
CC12CCCC3C(C1)C32
|
C1=NC2CC3C(O1)C23
| 123.155
| 33.367
| 0.8219
| 2
| 0
|
121,615
| 3.12698
| 0.75116
| 0.70964
| 3.4992
| 80.94
| -0.2371
| 0.0396
| 0.2767
| 1,729.8744
| 0.19244
| -441.523962
| -441.512777
| -441.511833
| -441.562061
| 39.264
|
CC(C)C(=O)NCCO
|
CC(C)C(=O)NCCO
| true
|
CCCCC(C)C(C)C
| 131.175
| 34.9335
| -0.2491
| 2
| 2
|
|
128,876
| 2.03646
| 1.89822
| 0.98246
| 3.1042
| 67.81
| -0.3097
| -0.1124
| 0.1973
| 1,053.2825
| 0.055257
| -430.474069
| -430.467151
| -430.466207
| -430.506009
| 24.259
|
N#CC1=C(C=NO1)C#N
|
N#Cc1cnoc1C#N
| false
|
CCC1CCCC1CC
|
c1cnoc1
| 119.083
| 25.933
| 0.41796
| 4
| 0
|
56,334
| 3.15656
| 0.72434
| 0.67493
| 1.7614
| 69.94
| -0.2436
| -0.0349
| 0.2087
| 1,659.2817
| 0.144926
| -476.248868
| -476.238576
| -476.237632
| -476.286565
| 34.967
|
NC(=O)COCCC=O
|
NC(=O)COCCC=O
| true
|
CCCCCCC(C)C
| 131.131
| 30.6944
| -0.9227
| 3
| 1
|
|
47,067
| 3.09355
| 1.568
| 1.31257
| 5.2839
| 67.37
| -0.2772
| 0.0328
| 0.3101
| 991.8738
| 0.137925
| -458.998456
| -458.99118
| -458.990236
| -459.031019
| 27.661
|
O=C1OCC2CCC2O1
|
O=C1OCC2CCC2O1
| true
|
CC1CCC2CCC2C1
|
O=C1OCC2CCC2O1
| 128.127
| 28.945
| 0.9318
| 3
| 0
|
53,740
| 3.88024
| 0.73607
| 0.6525
| 5.8698
| 78.33
| -0.2455
| -0.0349
| 0.2106
| 1,666.9659
| 0.122887
| -437.862624
| -437.853194
| -437.85225
| -437.898297
| 33.516
|
[NH3+]C1(CC1)C#CC([O-])=O
|
[NH3+]C1(C#CC(=O)[O-])CC1
| false
|
CC(C)CCC1(C)CC1
|
C1CC1
| 125.127
| 27.6361
| -2.4858
| 2
| 1
|
70,288
| 4.09148
| 1.08121
| 0.95511
| 3.4719
| 82.18
| -0.232
| -0.0624
| 0.1697
| 1,249.7309
| 0.147293
| -401.948966
| -401.940726
| -401.939782
| -401.981744
| 31.225
|
CC12CN1CC(C=O)=C2
|
CC12C=C(C=O)CN1C2
| false
|
CCC1CC2CC2(C)C1
|
C1=CC2CN2C1
| 123.155
| 34.125
| 0.1996
| 2
| 0
|
3,334
| 4.41232
| 3.45219
| 2.33774
| 2.1283
| 57.21
| -0.2332
| 0.0193
| 0.2525
| 587.3824
| 0.116209
| -324.571081
| -324.565527
| -324.564583
| -324.600322
| 21.259
|
C1C2COC=NC12
|
C1=NC2CC2CO1
| false
|
C1CCC2CC2C1
|
C1=NC2CC2CO1
| 97.117
| 26.339
| 0.4334
| 2
| 0
|
100,352
| 2.3486
| 1.17134
| 1.00227
| 3.2486
| 78.78
| -0.2515
| 0.0221
| 0.2736
| 1,316.8057
| 0.19225
| -441.514008
| -441.503108
| -441.502164
| -441.549777
| 39.711
|
CCC(C)(CO)NC=O
|
CCC(C)(CO)NC=O
| true
|
CCCC(C)(CC)CC
| 131.175
| 34.9815
| -0.1066
| 2
| 2
|
|
94,388
| 2.79287
| 1.29621
| 1.18283
| 0.2139
| 89.9
| -0.2333
| 0.0307
| 0.264
| 1,201.8542
| 0.206993
| -351.163399
| -351.154822
| -351.153877
| -351.196369
| 34.293
|
CC1CCC11CC=CC1
|
CC1CCC12CC=CC2
| false
|
CC1CCC12CCCC2
|
C1=CCC2(C1)CCC2
| 122.211
| 39.205
| 2.7527
| 0
| 0
|
64,625
| 2.9937
| 1.42997
| 1.34321
| 2.8316
| 75.39
| -0.2419
| -0.0096
| 0.2323
| 1,010.3554
| 0.124038
| -400.681389
| -400.673658
| -400.672714
| -400.713268
| 30.91
|
OC1(C=CC2NC12)C#C
|
C#CC1(O)C=CC2NC21
| false
|
CCC1(C)CCC2CC21
|
C1=CC2NC2C1
| 121.139
| 33.6345
| -0.7391
| 2
| 2
|
124,463
| 3.19392
| 1.21434
| 1.08502
| 5.7266
| 76.77
| -0.2456
| 0.0094
| 0.255
| 1,183.3683
| 0.160452
| -415.391544
| -415.382664
| -415.38172
| -415.424977
| 33.746
|
CC(C)([NH3+])C1=CN=N[N-]1
|
CC(C)([NH3+])c1cnn[n-]1
| false
|
CC(C)(C)C1CCCC1
|
c1c[n-]nn1
| 126.163
| 31.2661
| -1.0892
| 2
| 1
|
11,752
| 4.51083
| 1.37837
| 1.2488
| 1.4387
| 75.46
| -0.227
| 0.0851
| 0.3121
| 1,075.6911
| 0.175939
| -348.977072
| -348.96862
| -348.967676
| -349.009766
| 32.007
|
CCC12CC1C(C)O2
|
CCC12CC1C(C)O2
| true
|
CCC12CC(C)C1C2
|
C1OC2CC12
| 112.172
| 31.676
| 1.5738
| 1
| 0
|
111,812
| 2.95872
| 1.37091
| 1.31105
| 2.1684
| 70
| -0.2413
| 0.0682
| 0.3094
| 1,057.5545
| 0.161257
| -460.14967
| -460.141912
| -460.140968
| -460.18216
| 30.103
|
OCC1C2COC1CO2
|
OCC1C2COC1CO2
| true
|
CCC1C2CCC1CC2
|
C1OC2COC1C2
| 130.143
| 30.0558
| -0.6075
| 3
| 1
|
21,059
| 4.02515
| 1.90574
| 1.30406
| 1.4168
| 52.55
| -0.23
| 0.0281
| 0.2581
| 855.2441
| 0.083887
| -451.836251
| -451.829047
| -451.828103
| -451.867863
| 25.269
|
CN1N=C(O)OC1=O
|
Cn1nc(O)oc1=O
| false
|
CC1CC(C)C(C)C1
|
O=c1[nH]nco1
| 116.076
| 23.4088
| -0.9211
| 5
| 1
|
97,574
| 3.35699
| 0.7462
| 0.64458
| 4.3587
| 70.62
| -0.2555
| -0.0045
| 0.251
| 1,691.3732
| 0.122596
| -475.007347
| -474.997415
| -474.99647
| -475.044156
| 34.295
|
[NH3+]CC#CC(O)C([O-])=O
|
[NH3+]CC#CC(O)C(=O)[O-]
| false
|
CCCCC(C)C(C)C
| 129.115
| 26.5449
| -3.6575
| 3
| 2
|
|
132,757
| 2.44024
| 1.83497
| 1.05419
| 0.3668
| 67.41
| -0.2553
| -0.0314
| 0.2239
| 1,046.9295
| 0.101098
| -478.039063
| -478.031266
| -478.030322
| -478.073003
| 28.141
|
CC1=C(F)C(O)=NC=N1
|
Cc1ncnc(O)c1F
| false
|
CC1CCCC(C)C1C
|
c1cncnc1
| 128.106
| 28.3918
| 0.62972
| 3
| 1
|
2,787
| 4.38748
| 2.39241
| 1.65451
| 1.6477
| 55.21
| -0.2561
| 0.0144
| 0.2705
| 738.5719
| 0.113208
| -361.692023
| -361.685066
| -361.684122
| -361.723232
| 24.279
|
COC1COC1=N
|
COC1COC1=N
| true
|
CCC1CCC1C
|
N=C1CCO1
| 101.105
| 24.4757
| 0.00887
| 3
| 1
|
52,476
| 4.55023
| 0.55144
| 0.50371
| 4.7017
| 90.74
| -0.2556
| -0.0422
| 0.2134
| 2,094.4532
| 0.098173
| -399.503678
| -399.493608
| -399.492664
| -399.542632
| 33.329
|
CC#CC#CC(O)C#N
|
CC#CC#CC(O)C#N
| true
|
CCCCCC(C)CC
| 119.123
| 32.8458
| -0.10242
| 2
| 1
|
|
2,066
| 4.58056
| 2.56496
| 1.77558
| 3.2084
| 62.03
| -0.2539
| 0.0233
| 0.2772
| 719.928
| 0.139522
| -325.801905
| -325.795581
| -325.794637
| -325.832153
| 23.991
|
N=C1CCCCO1
|
N=C1CCCCO1
| true
|
CC1CCCCC1
|
N=C1CCCCO1
| 99.133
| 27.5297
| 1.16417
| 2
| 1
|
129,546
| 3.37041
| 1.21161
| 0.93481
| 2.6408
| 68.13
| -0.2585
| -0.0457
| 0.2127
| 1,173.3959
| 0.100074
| -432.792742
| -432.784529
| -432.783584
| -432.826218
| 29.795
|
NC(C#C)C1=CON=N1
|
C#CC(N)c1conn1
| false
|
CCC(C)C1CCCC1
|
c1conn1
| 123.115
| 30.0594
| -0.2974
| 4
| 1
|
128,012
| 2.57369
| 1.63779
| 1.00712
| 3.2795
| 72.93
| -0.2432
| -0.0803
| 0.1629
| 1,101.0567
| 0.098903
| -469.953122
| -469.944774
| -469.94383
| -469.986833
| 29.699
|
CN=C1ON=NC=C1O
|
CN=c1onncc1O
| false
|
CCC1CCCCC1C
|
N=c1ccnno1
| 127.103
| 27.4498
| -0.6943
| 5
| 1
|
71,044
| 3.04614
| 2.10498
| 1.632
| 1.5021
| 84.34
| -0.1925
| -0.0171
| 0.1754
| 884.6894
| 0.160578
| -348.65799
| -348.651318
| -348.650374
| -348.68833
| 28.981
|
CC12CC3=CC4C(C14)C23
|
CC12CC3=CC4C(C31)C42
| false
|
CC12CC3CC4C(C31)C42
|
C1=C2CC3C2C2C1C32
| 118.179
| 34.767
| 1.8284
| 0
| 0
|
55,796
| 4.27546
| 0.92969
| 0.86143
| 1.8878
| 80.05
| -0.2278
| -0.014
| 0.2138
| 1,408.5107
| 0.170258
| -403.085292
| -403.076473
| -403.075529
| -403.120704
| 32.383
|
CC(=O)CC1C2CN1C2
|
CC(=O)CC1C2CN1C2
| true
|
CC(C)CC1C2CC1C2
|
C1C2CN1C2
| 125.171
| 34.149
| 0.2795
| 2
| 0
|
41,503
| 2.89177
| 1.49168
| 1.03852
| 0.7216
| 93.75
| -0.203
| -0.0163
| 0.1866
| 1,186.9427
| 0.185478
| -349.964236
| -349.956491
| -349.955546
| -349.996359
| 31.308
|
C1CC2=CC=CCCC12
|
C1=CCCC2CCC2=C1
| false
|
C1CCC2CCC2CC1
|
C1=CCCC2CCC2=C1
| 120.195
| 39.181
| 2.6728
| 0
| 0
|
95,568
| 2.44954
| 1.59373
| 1.05129
| 3.5659
| 81.39
| -0.2283
| 0.0055
| 0.2338
| 1,167.6836
| 0.172524
| -403.183672
| -403.174928
| -403.173984
| -403.217416
| 32.708
|
CN1CCC=CCC1=O
|
CN1CCC=CCC1=O
| true
|
CC1CCCCCC1C
|
O=C1CC=CCCN1
| 125.171
| 36.011
| 0.7948
| 1
| 0
|
124,893
| 3.78733
| 1.26088
| 1.0556
| 3.479
| 67.93
| -0.27
| -0.0431
| 0.2269
| 1,104.6065
| 0.111154
| -453.903253
| -453.895388
| -453.894444
| -453.936189
| 28.715
|
CC1(CO1)C1=CN=NO1
|
CC1(c2cnno2)CO1
| false
|
CC1(C2CCCC2)CC1
|
c1nnoc1C1CO1
| 126.115
| 27.602
| 0.315
| 4
| 0
|
96,419
| 2.10489
| 1.64879
| 1.20187
| 3.5264
| 71.34
| -0.2744
| 0.0254
| 0.2998
| 1,082.066
| 0.149202
| -439.105183
| -439.096933
| -439.095989
| -439.137933
| 31.388
|
OC1CCOCC1C#N
|
N#CC1COCCC1O
| false
|
CCC1CCCCC1C
|
C1CCOCC1
| 127.143
| 30.5458
| -0.09262
| 3
| 1
|
103,587
| 2.90136
| 1.31255
| 1.17032
| 3.1606
| 76.67
| -0.255
| -0.0379
| 0.2171
| 1,138.155
| 0.146502
| -439.103493
| -439.094696
| -439.093752
| -439.136918
| 32.938
|
COC1(C)OC(=N)C=C1
|
COC1(C)C=CC(=N)O1
| false
|
CCC1(C)CCC(C)C1
|
N=C1C=CCO1
| 127.143
| 33.3657
| 0.91267
| 3
| 1
|
117,434
| 6.51684
| 0.55863
| 0.52116
| 4.2863
| 74.84
| -0.2666
| -0.031
| 0.2355
| 2,031.4894
| 0.144194
| -439.102835
| -439.092299
| -439.091355
| -439.141479
| 34.64
|
COCC(=O)CCC#N
|
COCC(=O)CCC#N
| true
|
CCCCC(C)CCC
| 127.143
| 31.73
| 0.50568
| 3
| 0
|
|
76,170
| 1.98294
| 1.41371
| 1.17913
| 4.4111
| 87.74
| -0.2683
| 0.0405
| 0.3088
| 1,230.4503
| 0.191514
| -367.234589
| -367.223766
| -367.222822
| -367.26959
| 39.733
|
CC1C(C)(C)C1(C)C#N
|
CC1C(C)(C)C1(C)C#N
| true
|
CCC1(C)C(C)C1(C)C
|
C1CC1
| 123.199
| 36.665
| 2.19218
| 1
| 0
|
53,437
| 2.35108
| 1.11837
| 0.91491
| 1.7164
| 86.54
| -0.2421
| 0.047
| 0.289
| 1,411.2036
| 0.181693
| -387.077543
| -387.067369
| -387.066425
| -387.11531
| 35.56
|
CC#CC1OCCC1C
|
CC#CC1OCCC1C
| true
|
CCCC1CCCC1C
|
C1CCOC1
| 124.183
| 36.971
| 1.4347
| 1
| 0
|
75,421
| 2.87395
| 1.23549
| 0.94125
| 2.8803
| 85.16
| -0.235
| -0.0094
| 0.2256
| 1,290.7693
| 0.183231
| -387.131354
| -387.122405
| -387.12146
| -387.165279
| 33.989
|
CC1=CCCC(=O)CC1
|
CC1=CCCC(=O)CC1
| true
|
CC1CCCC(C)CC1
|
O=C1CCC=CCC1
| 124.183
| 37.232
| 2.0758
| 1
| 0
|
69,250
| 2.84565
| 1.56002
| 1.17636
| 3.1024
| 71.74
| -0.2158
| -0.0052
| 0.2106
| 1,030.3041
| 0.125797
| -437.920039
| -437.912567
| -437.911622
| -437.951688
| 29.871
|
OC12CC1C(=O)NC=C2
|
O=C1NC=CC2(O)CC12
| false
|
CC1CCCC2(C)CC12
|
O=C1NC=CC2CC12
| 125.127
| 30.3395
| -0.6191
| 2
| 2
|
7,964
| 3.53078
| 1.70256
| 1.35196
| 3.3014
| 60.31
| -0.2416
| -0.0184
| 0.2232
| 907.8892
| 0.130001
| -420.904476
| -420.89679
| -420.895846
| -420.936509
| 29.073
|
OC1CC(=O)CC1O
|
O=C1CC(O)C(O)C1
| false
|
CC1CC(C)C(C)C1
|
O=C1CCCC1
| 116.116
| 26.2546
| -0.9289
| 3
| 2
|
42,279
| 3.50066
| 1.23797
| 0.99435
| 5.6459
| 73.02
| -0.2597
| -0.049
| 0.2108
| 1,146.6736
| 0.112933
| -416.797322
| -416.789408
| -416.788464
| -416.830685
| 28.506
|
O=C(C#N)N1CC2CC12
|
N#CC(=O)N1CC2CC21
| false
|
CCC(C)C1CC2CC21
|
C1NC2CC12
| 122.127
| 29.221
| -0.25932
| 2
| 0
|
77,738
| 2.28707
| 1.96239
| 1.3497
| 1.0846
| 89.5
| -0.2029
| -0.0246
| 0.1783
| 1,048.213
| 0.182096
| -349.864989
| -349.856754
| -349.85581
| -349.89704
| 33.265
|
CC1C2=CCC3C2C13C
|
CC1C2=CCC3C2C13C
| true
|
CC1C2CCC3C2C13C
|
C1=C2CC3C(C1)C23
| 120.195
| 36.951
| 2.2185
| 0
| 0
|
53,775
| 4.54709
| 0.755
| 0.64749
| 4.945
| 73
| -0.2756
| -0.1296
| 0.146
| 1,553.628
| 0.064488
| -451.565265
| -451.556513
| -451.555568
| -451.599875
| 29.647
|
NC(=O)C(=O)C#CC#N
|
N#CC#CC(=O)C(N)=O
| false
|
CCCCC(C)C(C)C
| 122.083
| 27.5904
| -1.43222
| 3
| 1
|
|
3,625
| 5.45662
| 3.76663
| 3.52129
| 1.7756
| 58.8
| -0.221
| 0.0865
| 0.3075
| 489.8385
| 0.116314
| -287.344
| -287.339568
| -287.338624
| -287.371773
| 18.869
|
C1C2C3C4C3N2C14
|
C1C2C3C4C1N2C34
| false
|
C1C2C3C1C1C2C31
|
C1C2C3C4C1N2C34
| 93.129
| 24.8
| 0.0711
| 1
| 0
|
13,955
| 5.02309
| 1.33611
| 1.23509
| 4.421
| 68.72
| -0.269
| 0.0313
| 0.3003
| 992.8034
| 0.131755
| -342.760174
| -342.752894
| -342.75195
| -342.792196
| 27.02
|
N#CCC12CCC1N2
|
N#CCC12CCC1N2
| true
|
CCCC12CCC1C2
|
C1CC2NC12
| 108.144
| 29.1187
| 0.40448
| 2
| 1
|
2,909
| 6.93997
| 2.00177
| 1.58413
| 3.9058
| 62.57
| -0.211
| -0.0019
| 0.2091
| 747.9836
| 0.115013
| -324.612244
| -324.605726
| -324.604782
| -324.644007
| 22.699
|
O=CN1CCC=C1
|
O=CN1C=CCC1
| false
|
CCC1CCCC1
|
C1=CNCC1
| 97.117
| 26.527
| 0.3622
| 1
| 0
|
92,104
| 2.69439
| 1.67846
| 1.40128
| 1.218
| 78.09
| -0.2096
| 0.0736
| 0.2831
| 1,018.5703
| 0.172458
| -403.10701
| -403.099193
| -403.098249
| -403.138779
| 31.678
|
CC12CN3CC(O)C1C23
|
CC12CN3CC(O)C1C32
| false
|
CC1CC2CC3(C)C1C23
|
C1CN2CC3C1C32
| 125.171
| 32.9648
| -0.3188
| 2
| 1
|
4,603
| 5.72959
| 1.59545
| 1.25769
| 5.955
| 63.59
| -0.2554
| -0.0771
| 0.1782
| 905.8854
| 0.095785
| -398.655453
| -398.648567
| -398.647622
| -398.686957
| 24.77
|
CC1=COC(=O)N=C1
|
Cc1cnc(=O)oc1
| false
|
CC1CCC(C)CC1
|
O=c1nccco1
| 111.1
| 27.51
| 0.34322
| 3
| 0
|
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