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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
101,997
| 3.54112
| 0.69313
| 0.6078
| 2.717
| 79.39
| -0.2422
| -0.074
| 0.1683
| 1,769.2968
| 0.12064
| -437.847789
| -437.837539
| -437.836594
| -437.884768
| 33.677
|
CNC(C=O)C#CC=O
|
CNC(C#CC=O)C=O
| false
|
CCCCC(CC)CC
| 125.127
| 32.7517
| -1.0244
| 3
| 1
|
|
43,031
| 2.89121
| 1.66665
| 1.22048
| 5.7598
| 71.76
| -0.2642
| -0.022
| 0.2422
| 978.137
| 0.101777
| -399.529783
| -399.522875
| -399.521931
| -399.561234
| 26.496
|
O=C1C2CC3C2C13C#N
|
N#CC12C(=O)C3CC1C32
| false
|
CCC12C(C)C3CC1C32
|
O=C1C2CC3C1C23
| 119.123
| 28.14
| 0.34498
| 2
| 0
|
19,233
| 3.0016
| 2.11405
| 1.58223
| 3.912
| 67.9
| -0.256
| 0.0077
| 0.2637
| 845.1259
| 0.131158
| -342.751413
| -342.744038
| -342.743094
| -342.782957
| 27.496
|
CC1C2CN2C1C#N
|
CC1C(C#N)N2CC12
| false
|
CCC1C(C)C2CC12
|
C1CN2CC12
| 108.144
| 29.059
| 0.21248
| 2
| 0
|
51,776
| 2.52348
| 1.08541
| 0.82721
| 2.2233
| 69.2
| -0.2553
| -0.0452
| 0.2101
| 1,345.3055
| 0.132777
| -458.950206
| -458.940914
| -458.93997
| -458.986451
| 31.286
|
O=CCC1COC1C=O
|
O=CCC1COC1C=O
| true
|
CCCC1CCC1CC
|
C1COC1
| 128.127
| 29.975
| -0.2107
| 3
| 0
|
124,851
| 3.57397
| 1.12489
| 1.06539
| 2.1596
| 80.67
| -0.2318
| 0.0248
| 0.2566
| 1,212.9417
| 0.161269
| -382.082119
| -382.073878
| -382.072934
| -382.115571
| 31.643
|
CC1(CC1)C1=CNN=C1
|
CC1(c2cn[nH]c2)CC1
| false
|
CC1(C2CCCC2)CC1
|
c1n[nH]cc1C1CC1
| 122.171
| 35.1737
| 1.4612
| 1
| 1
|
75,310
| 2.4182
| 1.66906
| 1.15562
| 1.1106
| 85.16
| -0.2259
| 0.0105
| 0.2364
| 1,100.3146
| 0.147122
| -364.769857
| -364.76145
| -364.760506
| -364.802426
| 32.791
|
CC1=CCC2NC12C#C
|
C#CC12NC1CC=C2C
| false
|
CCC12CC1CCC2C
|
C1=CC2NC2C1
| 119.167
| 36.8617
| 0.6802
| 1
| 1
|
72,907
| 2.69348
| 1.84799
| 1.44037
| 1.3262
| 73.56
| -0.2372
| 0.0647
| 0.3019
| 971.0993
| 0.159747
| -422.99812
| -422.990554
| -422.98961
| -423.030003
| 30.274
|
CC12COC1C1CC1O2
|
CC12COC1C1CC1O2
| true
|
CC12CCC1C1CC1C2
|
C1OC2C1OC1CC12
| 126.155
| 31.125
| 0.5626
| 2
| 0
|
42,675
| 2.81053
| 1.65328
| 1.20172
| 1.1491
| 69.07
| -0.2394
| -0.0136
| 0.2257
| 978.3106
| 0.08705
| -419.304006
| -419.296996
| -419.296052
| -419.335531
| 27.309
|
O=C1C2C3OC2(C#C)C13
|
C#CC12OC3C1C(=O)C32
| false
|
CCC12CC3C1C(C)C32
|
O=C1C2C3OC2C13
| 120.107
| 28.424
| -0.4141
| 2
| 0
|
82,772
| 2.84434
| 1.84285
| 1.50429
| 2.4064
| 72.53
| -0.2398
| 0.0717
| 0.3115
| 934.3857
| 0.163142
| -423.014256
| -423.007724
| -423.00678
| -423.044817
| 27.991
|
OC1C2OC3C2CCC13
|
OC1C2CCC3C1OC23
| false
|
CC1C2CC3C1CCC23
|
C1CC2C3CC1C2O3
| 126.155
| 30.8818
| 0.1545
| 2
| 1
|
24,980
| 4.72902
| 1.32809
| 1.05296
| 3.9608
| 64.76
| -0.1986
| 0.0384
| 0.237
| 1,062.9345
| 0.102408
| -473.813863
| -473.806877
| -473.805933
| -473.845642
| 26.116
|
N=C1OC2=C(OCC2)O1
|
N=c1oc2c(o1)OCC2
| false
|
CC1CC2CCCC2C1
|
N=c1oc2c(o1)OCC2
| 127.099
| 26.0277
| 0.28697
| 4
| 1
|
120,692
| 3.2547
| 0.81904
| 0.73808
| 3.2397
| 73.51
| -0.2537
| -0.0326
| 0.2211
| 1,582.7839
| 0.156004
| -460.152808
| -460.142631
| -460.141687
| -460.189165
| 35.429
|
CC(=O)C1OC1CCO
|
CC(=O)C1OC1CCO
| true
|
CCCC1CC1C(C)C
|
C1CO1
| 130.143
| 31.0448
| -0.2748
| 3
| 1
|
61,663
| 4.0763
| 0.8455
| 0.73562
| 3.6012
| 73.15
| -0.2603
| 0.0099
| 0.2702
| 1,495.7903
| 0.145881
| -439.058325
| -439.048988
| -439.048044
| -439.093892
| 32.589
|
CC(OC1COC1)C#N
|
CC(C#N)OC1COC1
| false
|
CCC(C)CC1CCC1
|
C1COC1
| 127.143
| 30.767
| 0.31388
| 3
| 0
|
102,213
| 3.19539
| 0.74452
| 0.64605
| 3.6542
| 88.32
| -0.2537
| 0.0357
| 0.2894
| 1,805.5507
| 0.16838
| -366.016179
| -366.005055
| -366.004111
| -366.055054
| 37.609
|
CCC(CC#CC)C#N
|
CC#CCC(C#N)CC
| false
|
CCCCC(CC)CC
| 121.183
| 37.461
| 1.94958
| 1
| 0
|
|
92,000
| 2.65183
| 1.46857
| 1.1458
| 3.9175
| 80.06
| -0.2266
| 0.0301
| 0.2566
| 1,131.0308
| 0.172234
| -403.17502
| -403.166627
| -403.165682
| -403.208077
| 32.193
|
CC1CC2CC2N1C=O
|
CC1CC2CC2N1C=O
| true
|
CCC1C(C)CC2CC21
|
C1CC2CC2N1
| 125.171
| 33.877
| 0.6255
| 1
| 0
|
107,127
| 2.56832
| 1.42079
| 1.21786
| 1.322
| 85.94
| -0.2119
| 0.0794
| 0.2912
| 1,175.9892
| 0.19299
| -367.140773
| -367.131658
| -367.130714
| -367.174257
| 35.703
|
CCC12CN1C1(C)CC21
|
CCC12CN1C1(C)CC12
| false
|
CCC12CC1C1(C)CC12
|
C1C2C1N1CC21
| 123.199
| 36.24
| 1.243
| 1
| 0
|
92,314
| 2.15874
| 1.89051
| 1.27507
| 4.0063
| 74.44
| -0.2288
| -0.0115
| 0.2173
| 1,038.6891
| 0.160105
| -423.044438
| -423.036368
| -423.035424
| -423.077411
| 31.267
|
OC1CC2CCC(=O)C12
|
O=C1CCC2CC(O)C12
| false
|
CC1CCC2CC(C)C12
|
O=C1CCC2CCC12
| 126.155
| 31.8448
| 0.3463
| 2
| 1
|
112,054
| 2.67355
| 1.22682
| 0.88397
| 3.0818
| 84.04
| -0.2251
| -0.0044
| 0.2207
| 1,358.8278
| 0.170892
| -399.357716
| -399.348027
| -399.347083
| -399.392737
| 34.555
|
CCC1N=CNC1=NC
|
CCC1N=CNC1=NC
| true
|
CCC1CCCC1CC
|
N=C1CN=CN1
| 125.175
| 39.0657
| 0.4248
| 2
| 1
|
27,564
| 3.54289
| 1.1917
| 0.89668
| 2.6089
| 82.44
| -0.2732
| -0.0714
| 0.2018
| 1,229.0881
| 0.114421
| -379.754415
| -379.746618
| -379.745674
| -379.787442
| 28.316
|
CC1=CC(=CC=N1)C#N
|
Cc1cc(C#N)ccn1
| false
|
CCC1CCCC(C)C1
|
c1ccncc1
| 118.139
| 33.689
| 1.2617
| 2
| 0
|
25,272
| 3.23339
| 1.79843
| 1.16417
| 1.3132
| 70.31
| -0.2092
| -0.0323
| 0.1769
| 966.3231
| 0.103503
| -436.745224
| -436.738685
| -436.737741
| -436.776257
| 25.384
|
O=C1COC2=CC=CN12
|
O=C1COc2cccn21
| false
|
CC1CCC2CCCC12
|
O=C1COc2cccn21
| 123.111
| 30.5535
| 0.5207
| 3
| 0
|
103,571
| 2.34162
| 1.26248
| 1.16859
| 2.8787
| 71.51
| -0.2665
| -0.0009
| 0.2656
| 1,193.2879
| 0.156491
| -460.196438
| -460.186496
| -460.185552
| -460.23145
| 35.677
|
CCC1(C)OC(=O)C1O
|
CCC1(C)OC(=O)C1O
| true
|
CCC1(C)CC(C)C1C
|
O=C1CCO1
| 130.143
| 30.7948
| 0.0728
| 3
| 1
|
73,196
| 2.44762
| 1.50785
| 1.39547
| 3.3022
| 75.08
| -0.2432
| -0.0173
| 0.2259
| 1,050.6563
| 0.157865
| -423.008615
| -423.000017
| -422.999073
| -423.042177
| 32.004
|
CC12OCC1CC2C=O
|
CC12OCC1CC2C=O
| true
|
CCC1CC2CCC12C
|
C1CC2OCC12
| 126.155
| 32.018
| 0.6103
| 2
| 0
|
60,478
| 5.51955
| 0.50325
| 0.47805
| 4.8377
| 84.94
| -0.2621
| 0.0368
| 0.2989
| 2,283.6099
| 0.191541
| -404.36952
| -404.358396
| -404.357452
| -404.407432
| 38.493
|
CC(C)OCCCC#N
|
CC(C)OCCCC#N
| true
|
CCCCCCC(C)C
| 127.187
| 35.935
| 1.71518
| 2
| 0
|
|
21,120
| 5.35331
| 1.61854
| 1.25236
| 3.6437
| 71.48
| -0.2202
| -0.041
| 0.1792
| 922.0974
| 0.109117
| -374.903765
| -374.896594
| -374.89565
| -374.935789
| 25.449
|
CN=C1C=NNC=N1
|
CN=c1cn[nH]cn1
| false
|
CCC1CCCCC1
|
N=c1cn[nH]cn1
| 110.12
| 27.8697
| -0.6648
| 3
| 1
|
91,766
| 2.40125
| 1.75082
| 1.56645
| 1.4825
| 76.52
| -0.244
| 0.08
| 0.324
| 1,001.7748
| 0.185594
| -424.254553
| -424.246951
| -424.246007
| -424.286149
| 31.065
|
CC1OC2CCCC1O2
|
CC1OC2CCCC1O2
| true
|
CC1CC2CCCC1C2
|
C1CC2COC(C1)O2
| 128.171
| 33.059
| 1.3003
| 2
| 0
|
59,255
| 2.40534
| 1.25305
| 1.05976
| 1.6908
| 85.75
| -0.2276
| 0.077
| 0.3045
| 1,303.5063
| 0.20393
| -388.257956
| -388.24803
| -388.247086
| -388.292722
| 37.358
|
CC(C)C1C2OCC12C
|
CC(C)C1C2OCC21C
| false
|
CC(C)C1C2CCC21C
|
C1OC2CC12
| 126.199
| 36.175
| 1.6773
| 1
| 0
|
90,645
| 3.55751
| 1.09956
| 1.03822
| 4.4169
| 82.08
| -0.2237
| 0.0327
| 0.2564
| 1,235.0421
| 0.158693
| -382.03521
| -382.026317
| -382.025373
| -382.068453
| 33.421
|
CN1CC2C1C2(C)C#N
|
CN1CC2C1C2(C)C#N
| true
|
CCC1(C)C2CC(C)C21
|
C1NC2CC12
| 122.171
| 33.628
| 0.46008
| 2
| 0
|
48,943
| 3.75611
| 1.42616
| 1.22791
| 3.357
| 76.09
| -0.2159
| -0.0328
| 0.1831
| 1,028.6108
| 0.148749
| -401.892005
| -401.884816
| -401.883872
| -401.923774
| 28.314
|
O=CC12CC3CN(C1)C23
|
O=CC12CC3CN(C1)C32
| false
|
CCC12CC3CC(C1)C32
|
C1C2CN3CC1C23
| 123.155
| 31.965
| -0.1106
| 2
| 0
|
131,013
| 3.50868
| 1.14137
| 0.86122
| 6.4197
| 71.33
| -0.2641
| -0.0856
| 0.1784
| 1,225.8518
| 0.089318
| -452.781674
| -452.774194
| -452.77325
| -452.814299
| 26.38
|
O=CN1C=CC(C=O)=N1
|
O=Cc1ccn(C=O)n1
| false
|
CCC1CCC(CC)C1
|
c1cn[nH]c1
| 124.099
| 29.763
| -0.2661
| 4
| 0
|
104,326
| 3.01477
| 1.2918
| 1.21571
| 3.3336
| 70.11
| -0.2264
| 0.0573
| 0.2837
| 1,103.4312
| 0.159102
| -460.137108
| -460.128645
| -460.127701
| -460.169858
| 33.126
|
OCC1(O)COC2CC12
|
OCC1(O)COC2CC21
| false
|
CCC1(C)CCC2CC21
|
C1CC2CC2O1
| 130.143
| 29.8826
| -0.8715
| 3
| 2
|
88,625
| 3.7033
| 1.00447
| 0.946
| 1.9421
| 83.14
| -0.2467
| 0.0848
| 0.3315
| 1,351.8863
| 0.182584
| -387.039275
| -387.030629
| -387.029685
| -387.073627
| 32.961
|
CC1OC1C1C2CCC12
|
CC1OC1C1C2CCC21
| false
|
CC1CC1C1C2CCC21
|
C1OC1C1C2CCC21
| 124.183
| 34.039
| 1.4297
| 1
| 0
|
56,550
| 2.8127
| 1.03244
| 0.96405
| 4.9358
| 72.79
| -0.2856
| -0.0485
| 0.2371
| 1,296.0488
| 0.144442
| -439.122257
| -439.112047
| -439.111102
| -439.157944
| 35.841
|
CC(C#N)C(O)C(C)=O
|
CC(=O)C(O)C(C)C#N
| false
|
CCC(C)C(C)C(C)C
| 127.143
| 31.4648
| 0.09598
| 3
| 1
|
|
133,569
| 3.07281
| 1.29859
| 1.29667
| 1.9221
| 57.44
| -0.249
| 0.0721
| 0.3211
| 1,007.0156
| 0.110184
| -548.261969
| -548.254548
| -548.253604
| -548.294661
| 28.035
|
FC(F)(F)C1C2CCN12
|
FC(F)(F)C1C2CCN21
| false
|
CC(C)(C)C1C2CCC21
|
C1CN2CC12
| 137.104
| 24.954
| 1.0052
| 1
| 0
|
24,342
| 3.83106
| 1.59424
| 1.13735
| 3.3181
| 74.52
| -0.1971
| 0.0098
| 0.2069
| 994.9714
| 0.116666
| -416.851716
| -416.844978
| -416.844033
| -416.883149
| 26.165
|
C1OC=NC2=CNC=C12
|
C1=Nc2c[nH]cc2CO1
| false
|
C1CCC2CCCC2C1
|
C1=Nc2c[nH]cc2CO1
| 122.127
| 33.7337
| 1.2047
| 2
| 1
|
86,570
| 2.78243
| 1.05553
| 0.93491
| 3.2738
| 83.01
| -0.241
| 0.0298
| 0.2709
| 1,380.0325
| 0.193309
| -404.386469
| -404.376077
| -404.375133
| -404.422589
| 37.867
|
CC1CC(C1C)C(N)=O
|
CC1CC(C(N)=O)C1C
| false
|
CC(C)C1CC(C)C1C
|
C1CCC1
| 127.187
| 35.6294
| 0.7638
| 1
| 1
|
50,988
| 1.92172
| 1.44289
| 1.0217
| 3.6476
| 75.89
| -0.2624
| -0.0329
| 0.2295
| 1,216.347
| 0.145795
| -401.963704
| -401.954485
| -401.953541
| -401.998446
| 33.194
|
O=CCC1(CC#N)CC1
|
N#CCC1(CC=O)CC1
| false
|
CCCC1(CCC)CC1
|
C1CC1
| 123.155
| 32.578
| 1.26928
| 2
| 0
|
62,117
| 3.48179
| 0.73409
| 0.63596
| 3.0673
| 80.42
| -0.2536
| -0.0254
| 0.2282
| 1,759.3852
| 0.178865
| -424.211688
| -424.201265
| -424.20032
| -424.24878
| 36.435
|
CC(OCC=O)C1CC1
|
CC(OCC=O)C1CC1
| true
|
CCCCC(C)C1CC1
|
C1CC1
| 128.171
| 34.202
| 1.0004
| 2
| 0
|
58,878
| 2.6288
| 1.43429
| 1.09609
| 1.0929
| 70.75
| -0.2547
| 0.0683
| 0.3229
| 1,144.0289
| 0.157639
| -460.124544
| -460.115537
| -460.114593
| -460.158122
| 34.338
|
CC(O)C12OC1CC2O
|
CC(O)C12OC1CC2O
| true
|
CC(C)C12CC1CC2C
|
C1CC2OC12
| 130.143
| 29.9086
| -0.7306
| 3
| 2
|
85,653
| 2.14183
| 1.72594
| 1.20261
| 4.0824
| 61.92
| -0.3014
| -0.0296
| 0.2718
| 1,029.3471
| 0.100219
| -473.867917
| -473.859859
| -473.858914
| -473.901276
| 28.564
|
CC1OC(C#N)C(=O)O1
|
CC1OC(=O)C(C#N)O1
| false
|
CCC1CC(C)CC1C
|
O=C1COCO1
| 127.099
| 26.04
| -0.20202
| 4
| 0
|
59,059
| 1.99179
| 1.23674
| 1.00335
| 1.4001
| 89.61
| -0.2488
| 0.0738
| 0.3227
| 1,395.0872
| 0.225695
| -389.489982
| -389.478419
| -389.477475
| -389.52617
| 42.78
|
CC(O)C1C(C)C1(C)C
|
CC(O)C1C(C)C1(C)C
| true
|
CC(C)C1C(C)C1(C)C
|
C1CC1
| 128.215
| 38.1158
| 1.6593
| 1
| 1
|
101,841
| 4.69428
| 0.57734
| 0.54069
| 1.419
| 90.19
| -0.2567
| 0.0724
| 0.3291
| 2,147.1651
| 0.227317
| -389.486209
| -389.475191
| -389.474246
| -389.523263
| 40.288
|
CCC(O)CCC1CC1
|
CCC(O)CCC1CC1
| true
|
CCC(C)CCC1CC1
|
C1CC1
| 128.215
| 38.2558
| 1.9475
| 1
| 1
|
112,002
| 2.76087
| 1.48603
| 1.24714
| 2.4046
| 76.58
| -0.2241
| 0.0035
| 0.2276
| 1,081.8229
| 0.159653
| -422.999884
| -422.991608
| -422.990664
| -423.032614
| 32.01
|
COC1C=CC2C(O)C12
|
COC1C=CC2C(O)C12
| true
|
CCC1CCC2C(C)C12
|
C1=CC2CC2C1
| 126.155
| 32.9238
| 0.1781
| 2
| 1
|
65,911
| 2.4448
| 1.40948
| 1.24339
| 2.0966
| 69.4
| -0.2431
| -0.0932
| 0.1499
| 1,090.3808
| 0.132734
| -458.959657
| -458.950387
| -458.949443
| -458.994355
| 32.498
|
CC1(CCO1)C(=O)C=O
|
CC1(C(=O)C=O)CCO1
| false
|
CCC(C)C1(C)CCC1
|
C1COC1
| 128.127
| 30.045
| -0.0666
| 3
| 0
|
25,507
| 4.55935
| 1.14469
| 0.91497
| 2.9587
| 75.37
| -0.2449
| -0.0536
| 0.1914
| 1,179.7699
| 0.103271
| -432.933909
| -432.926595
| -432.925651
| -432.967016
| 26.322
|
O=CNC1=CN=CC=N1
|
O=CNc1cnccn1
| false
|
CCCC1CCCCC1
|
c1cnccn1
| 123.115
| 31.7187
| 0.0449
| 3
| 1
|
112,795
| 2.34935
| 1.13741
| 0.85041
| 2.7856
| 84.08
| -0.2238
| -0.0277
| 0.196
| 1,439.2173
| 0.1919
| -404.339236
| -404.329005
| -404.328061
| -404.375281
| 36.577
|
CCN1CC(C)C1C=O
|
CCN1CC(C)C1C=O
| true
|
CCC1CC(C)C1CC
|
C1CNC1
| 127.187
| 36.263
| 0.5255
| 2
| 0
|
90,156
| 3.29678
| 1.43222
| 1.29133
| 1.7064
| 81.17
| -0.2202
| 0.0739
| 0.2942
| 1,089.2518
| 0.183926
| -387.057797
| -387.049961
| -387.049017
| -387.089546
| 32.103
|
CC1OC23CC12CCC3
|
CC1OC23CCCC12C3
| false
|
CC1CC23CCCC12C3
|
C1CC23COC2(C1)C3
| 124.183
| 34.179
| 1.7179
| 1
| 0
|
117,643
| 2.72431
| 0.9833
| 0.86887
| 14.8345
| 82.44
| -0.1661
| -0.0138
| 0.1523
| 1,444.5281
| 0.192271
| -441.455378
| -441.444443
| -441.443499
| -441.491722
| 39.252
|
C[NH2+]CC(C)(C)C([O-])=O
|
C[NH2+]CC(C)(C)C(=O)[O-]
| false
|
CCCC(C)(C)C(C)C
| 131.175
| 31.5044
| -2.0443
| 2
| 1
|
|
59,941
| 2.12618
| 1.1446
| 0.97541
| 4.2672
| 86.43
| -0.2316
| 0.0365
| 0.2681
| 1,400.5602
| 0.202913
| -384.486423
| -384.475206
| -384.474261
| -384.522523
| 41.466
|
CC(C)NC(C)(C)C#N
|
CC(C)NC(C)(C)C#N
| true
|
CCC(C)(C)CC(C)C
| 126.203
| 37.9637
| 1.28658
| 2
| 1
|
|
122,100
| 3.07135
| 0.72865
| 0.60805
| 4.1285
| 77.83
| -0.262
| 0.0156
| 0.2775
| 1,827.4432
| 0.168035
| -440.272734
| -440.261831
| -440.260887
| -440.309947
| 36.662
|
COCCC(OC)C#N
|
COCCC(C#N)OC
| false
|
CCCCC(CC)CC
| 129.159
| 32.903
| 0.56148
| 3
| 0
|
|
68,350
| 2.44796
| 2.1072
| 1.37036
| 3.2318
| 73.26
| -0.2302
| -0.06
| 0.1703
| 949.135
| 0.136295
| -421.835425
| -421.827942
| -421.826998
| -421.867044
| 29.575
|
CC12CC(O1)C=CC2=O
|
CC12CC(C=CC1=O)O2
| false
|
CC1CCC2CC1(C)C2
|
O=C1C=CC2CC1O2
| 124.139
| 32.042
| 0.6729
| 2
| 0
|
87,904
| 2.52314
| 1.51924
| 1.22746
| 2.8307
| 72.27
| -0.2351
| 0.024
| 0.2591
| 1,075.0974
| 0.147102
| -439.078708
| -439.070233
| -439.069289
| -439.111995
| 32.122
|
CC1N=COC11CC1O
|
CC1N=COC12CC2O
| false
|
CC1CCCC12CC2C
|
C1=NCC2(CC2)O1
| 127.143
| 32.3938
| -0.0632
| 3
| 1
|
96,764
| 2.45913
| 1.40243
| 0.96907
| 3.4476
| 81.51
| -0.2168
| 0.0203
| 0.2371
| 1,254.0525
| 0.157373
| -419.161895
| -419.152173
| -419.151229
| -419.197512
| 33.804
|
CN=C1N(C)CC11CO1
|
CN=C1N(C)CC12CO2
| false
|
CCC1C(C)CC12CC2
|
N=C1NCC12CO2
| 126.159
| 34.672
| -0.2709
| 2
| 0
|
57,949
| 3.27088
| 0.97324
| 0.78456
| 6.3699
| 76.32
| -0.2396
| 0.0013
| 0.2409
| 1,480.4053
| 0.156543
| -456.406083
| -456.39509
| -456.394146
| -456.443842
| 36.738
|
CN(C)C(=O)NC(C)=O
|
CC(=O)NC(=O)N(C)C
| false
|
CC(C)CC(C)C(C)C
| 130.147
| 32.8997
| -0.1959
| 2
| 1
|
|
39,991
| 4.18748
| 1.39002
| 1.2835
| 2.1034
| 71.24
| -0.2342
| 0.0815
| 0.3157
| 995.2214
| 0.136854
| -421.74079
| -421.734275
| -421.733331
| -421.771642
| 26.879
|
C1OC11CC2C3OC2C13
|
C1OC12CC1C3OC1C32
| false
|
C1C2C3CC4(CC4)C2C13
|
C1OC12CC1C3OC1C32
| 124.139
| 28.941
| 0.1725
| 2
| 0
|
112,286
| 2.71888
| 1.12398
| 0.86755
| 2.0757
| 64.42
| -0.2808
| -0.0067
| 0.2741
| 1,300.456
| 0.135299
| -496.111695
| -496.102662
| -496.101718
| -496.146126
| 32.256
|
OCC1OC(=O)C1CO
|
O=C1OC(CO)C1CO
| false
|
CCC1CC(C)C1CC
|
O=C1CCO1
| 132.115
| 27.5416
| -1.4874
| 4
| 2
|
98,789
| 4.16969
| 0.97571
| 0.87393
| 1.5985
| 77.35
| -0.2405
| 0.017
| 0.2575
| 1,366.7917
| 0.159434
| -423.073967
| -423.064931
| -423.063987
| -423.109489
| 32.082
|
COC(=O)C1CC=CC1
|
COC(=O)C1CC=CC1
| true
|
CCC(C)C1CCCC1
|
C1=CCCC1
| 126.155
| 33.88
| 1.1256
| 2
| 0
|
8,920
| 3.54245
| 1.30354
| 1.02473
| 4.1025
| 76.55
| -0.2327
| 0.0329
| 0.2656
| 1,186.2827
| 0.17561
| -345.185468
| -345.175778
| -345.174834
| -345.220009
| 34.642
|
CCN(C)C(C)C#N
|
CCN(C)C(C)C#N
| true
|
CCC(C)C(C)CC
| 112.176
| 33.379
| 0.85018
| 2
| 0
|
|
93,807
| 2.44169
| 1.50057
| 1.10171
| 3.4076
| 72.05
| -0.2623
| 0.0079
| 0.2702
| 1,156.8484
| 0.158903
| -460.213491
| -460.204645
| -460.203701
| -460.247258
| 32.8
|
CC1OCC(C)C(=O)O1
|
CC1OCC(C)C(=O)O1
| true
|
CC1CCC(C)C(C)C1
|
O=C1CCOCO1
| 130.143
| 30.67
| 0.5419
| 3
| 0
|
77,056
| 3.21719
| 1.05293
| 0.86927
| 4.624
| 71.09
| -0.2677
| 0.0013
| 0.269
| 1,293.8077
| 0.124505
| -434.070802
| -434.061803
| -434.060859
| -434.105714
| 31.56
|
NC1C(CC#N)OC1=N
|
N#CCC1OC(=N)C1N
| false
|
CCCC1CC(C)C1C
|
N=C1CCO1
| 125.131
| 30.8051
| -0.39655
| 4
| 2
|
44,994
| 3.66478
| 1.21747
| 1.0468
| 1.5797
| 75.83
| -0.2381
| -0.0316
| 0.2066
| 1,132.111
| 0.123134
| -400.712287
| -400.704417
| -400.703472
| -400.744754
| 30.505
|
O=C1CN2CC2(C1)C#C
|
C#CC12CC(=O)CN1C2
| false
|
CCC12CC(C)CC1C2
|
O=C1CC2CN2C1
| 121.139
| 32.761
| -0.3532
| 2
| 0
|
50,494
| 4.32753
| 0.84368
| 0.74545
| 2.8426
| 77.7
| -0.2627
| -0.0347
| 0.2281
| 1,461.2236
| 0.148452
| -401.990492
| -401.981853
| -401.980909
| -402.025243
| 31.084
|
O=CC1CCC(C1)C#N
|
N#CC1CCC(C=O)C1
| false
|
CCC1CCC(CC)C1
|
C1CCCC1
| 123.155
| 32.508
| 1.12518
| 2
| 0
|
58,374
| 2.21569
| 1.18765
| 0.93207
| 2.9015
| 81.88
| -0.2361
| 0.0221
| 0.2583
| 1,323.9368
| 0.156514
| -382.031953
| -382.02151
| -382.020566
| -382.067831
| 37.073
|
CN(C)C(CC#C)C#N
|
C#CCC(C#N)N(C)C
| false
|
CCCC(CC)C(C)C
| 122.171
| 36.538
| 0.46348
| 2
| 0
|
|
78,235
| 2.24394
| 1.54746
| 1.28839
| 1.9922
| 81.36
| -0.217
| 0.0659
| 0.283
| 1,128.1403
| 0.19477
| -404.328071
| -404.318922
| -404.317978
| -404.361326
| 35.63
|
CC1C2C(O)CC(C)N12
|
CC1CC(O)C2C(C)N12
| false
|
CC1CC(C)C2C(C)C12
|
C1CC2CN2C1
| 127.187
| 35.1748
| 0.2122
| 2
| 1
|
10,041
| 3.34298
| 1.33854
| 1.058
| 4.5038
| 70.97
| -0.2446
| 0.0215
| 0.2661
| 1,101.482
| 0.12909
| -342.748953
| -342.739896
| -342.738952
| -342.783029
| 31.79
|
CNC(CC#N)C#C
|
C#CC(CC#N)NC
| false
|
CCCC(CC)CC
| 108.144
| 31.9107
| 0.12128
| 2
| 1
|
|
55,873
| 3.30805
| 0.88894
| 0.74764
| 1.7892
| 79.07
| -0.2431
| -0.0111
| 0.232
| 1,508.8059
| 0.144323
| -401.90791
| -401.898034
| -401.89709
| -401.944236
| 35.048
|
CC(=O)CC1NC1C#C
|
C#CC1NC1CC(C)=O
| false
|
CCC1CC1CC(C)C
|
C1CN1
| 123.155
| 34.8427
| -0.0609
| 2
| 1
|
6,522
| 2.77183
| 1.94542
| 1.41073
| 2.2291
| 69.75
| -0.245
| -0.0277
| 0.2173
| 939.3203
| 0.150433
| -384.942948
| -384.933976
| -384.933032
| -384.975597
| 33.545
|
CC1(C)CC1(O)C=O
|
CC1(C)CC1(O)C=O
| true
|
CCC1(C)CC1(C)C
|
C1CC1
| 114.144
| 29.4118
| 0.3463
| 2
| 1
|
29,946
| 3.3434
| 1.36103
| 0.97898
| 2.2874
| 79.11
| -0.2349
| -0.0361
| 0.1989
| 1,186.9375
| 0.137117
| -418.089954
| -418.081542
| -418.080598
| -418.123119
| 30.715
|
CN1C=NC(C)=CC1=O
|
Cc1cc(=O)n(C)cn1
| false
|
CC1CCC(C)C(C)C1
|
O=c1ccnc[nH]1
| 124.143
| 34.215
| 0.08872
| 3
| 0
|
22,580
| 4.39499
| 1.05691
| 0.88473
| 4.2674
| 65.2
| -0.2606
| -0.0137
| 0.2469
| 1,225.5833
| 0.113415
| -491.079937
| -491.071898
| -491.070954
| -491.113081
| 29.48
|
ON=C1CNC(=O)OC1
|
O=C1NCC(=NO)CO1
| false
|
CCC1CCC(C)CC1
|
N=C1CNC(=O)OC1
| 130.103
| 28.5722
| -0.4436
| 4
| 2
|
1,391
| 4.85645
| 1.42722
| 1.15584
| 4.1824
| 59.11
| -0.2796
| -0.0099
| 0.2697
| 979.765
| 0.088005
| -323.351196
| -323.343089
| -323.342145
| -323.384893
| 26.523
|
CC#CC(O)C#N
|
CC#CC(O)C#N
| true
|
CCCC(C)CC
| 95.101
| 25.0698
| -0.10582
| 2
| 1
|
|
82,699
| 2.8578
| 1.55733
| 1.21818
| 2.5732
| 73.2
| -0.2434
| -0.0277
| 0.2157
| 1,036.9753
| 0.134571
| -421.770438
| -421.762549
| -421.761605
| -421.802922
| 29.793
|
CC1C2OC3C2C13C=O
|
CC1C2OC3C2C13C=O
| true
|
CCC12C(C)C3CC1C32
|
C1C2OC3C1C23
| 124.139
| 29.812
| 0.2186
| 2
| 0
|
21,185
| 3.4078
| 1.84034
| 1.21002
| 1.6652
| 67.95
| -0.1782
| 0.043
| 0.2212
| 969.1695
| 0.132843
| -376.10817
| -376.100051
| -376.099106
| -376.14057
| 29.718
|
CNC1=CNN=C1N
|
CNc1c[nH]nc1N
| false
|
CCC1CCCC1C
|
c1cn[nH]c1
| 112.136
| 32.5468
| 0.0336
| 3
| 3
|
14,737
| 10.48312
| 0.61271
| 0.60617
| 2.3361
| 74.39
| -0.2381
| 0.0192
| 0.2572
| 1,858.311
| 0.162632
| -402.174007
| -402.163788
| -402.162844
| -402.211151
| 33.232
|
COCCN=COC
|
COC=NCCOC
| false
|
CCCCCCCC
| 117.148
| 32.244
| 0.3075
| 3
| 0
|
|
13,368
| 4.45378
| 1.17044
| 1.14088
| 1.9363
| 68.21
| -0.2484
| 0.0418
| 0.2901
| 1,124.641
| 0.12994
| -383.708654
| -383.700163
| -383.699218
| -383.74464
| 28.144
|
CC#CC1OCCO1
|
CC#CC1OCCO1
| true
|
CCCC1CCCC1
|
C1COCO1
| 112.128
| 29.142
| 0.3826
| 2
| 0
|
1,326
| 4.95609
| 1.88237
| 1.67932
| 1.8006
| 64.02
| -0.2424
| 0.0474
| 0.2898
| 781.1792
| 0.122283
| -308.472221
| -308.464498
| -308.463553
| -308.503358
| 29.073
|
CC1(O)CC1C#C
|
C#CC1CC1(C)O
| false
|
CCC1CC1(C)C
|
C1CC1
| 96.129
| 27.5638
| 0.3905
| 1
| 1
|
46,584
| 2.5998
| 1.8013
| 1.39053
| 3.1541
| 79.12
| -0.2278
| -0.0086
| 0.2193
| 992.2633
| 0.161235
| -385.887163
| -385.879837
| -385.878893
| -385.918699
| 29.797
|
O=C1CCC23CC12CC3
|
O=C1CCC23CCC12C3
| false
|
CC1CCC23CCC12C3
|
O=C1CCC23CCC12C3
| 122.167
| 32.958
| 1.5196
| 1
| 0
|
126,678
| 6.78432
| 0.72669
| 0.66453
| 3.8175
| 67.74
| -0.2844
| -0.0659
| 0.2185
| 1,638.2695
| 0.123019
| -471.146514
| -471.137979
| -471.137035
| -471.180967
| 29.618
|
CCCOC1=NON=N1
|
CCCOc1nnon1
| false
|
CCCCC1CCCC1
|
c1nnon1
| 129.119
| 27.879
| 0.2534
| 5
| 0
|
39,157
| 3.0173
| 2.19824
| 1.55662
| 3.353
| 67.58
| -0.2491
| -0.0081
| 0.241
| 843.8313
| 0.127351
| -437.855345
| -437.849285
| -437.84834
| -437.885616
| 24.876
|
C1OC2=NCC3OC1C23
|
C1N=C2OCC3OC1C23
| false
|
C1CC2CC3CCC1C23
|
C1N=C2OCC3OC1C23
| 125.127
| 30.405
| -0.1877
| 3
| 0
|
77,383
| 2.53258
| 1.67355
| 1.34551
| 0.5541
| 74.28
| -0.2164
| 0.0706
| 0.287
| 1,034.6324
| 0.156957
| -422.964785
| -422.956129
| -422.955185
| -422.997294
| 33.911
|
CC1C2(O)C3OC1(C)C23
|
CC1C2(C)OC3C2C31O
| false
|
CC1C2(C)CC3C2C31C
|
C1C2OC3C1C23
| 126.155
| 30.8818
| 0.1545
| 2
| 1
|
92,179
| 2.63302
| 1.85817
| 1.63342
| 1.3193
| 80.95
| -0.235
| 0.0849
| 0.3199
| 958.975
| 0.185538
| -387.063586
| -387.056517
| -387.055573
| -387.094511
| 30.111
|
CC1OC2CC3C2CC13
|
CC1OC2CC3C1CC23
| false
|
CC1CC2CC3C1CC23
|
C1OC2CC3C1CC23
| 124.183
| 34.039
| 1.4297
| 1
| 0
|
30,335
| 3.04984
| 1.64901
| 1.16732
| 1.0732
| 67.42
| -0.2094
| 0.0024
| 0.2118
| 1,003.3006
| 0.11438
| -457.765805
| -457.758737
| -457.757793
| -457.797473
| 27.272
|
OC1COC2=C1OC=C2
|
OC1COc2ccoc21
| false
|
CC1CCC2CCCC12
|
c1cc2c(o1)CCO2
| 126.111
| 29.1628
| 0.7054
| 3
| 1
|
87,864
| 3.0914
| 1.40468
| 1.26193
| 0.9643
| 74.72
| -0.2185
| 0.0761
| 0.2946
| 1,067.422
| 0.159408
| -422.991296
| -422.983424
| -422.98248
| -423.023433
| 31.663
|
OC1CC11CC2CC2O1
|
OC1CC12CC1CC1O2
| false
|
CC1CC12CC1CC1C2
|
C1C2CC3(CC3)OC12
| 126.155
| 30.9518
| 0.2986
| 2
| 1
|
22,529
| 1.93715
| 1.5956
| 1.11858
| 0.6405
| 82.96
| -0.2376
| -0.0327
| 0.2049
| 1,163.2653
| 0.144487
| -401.860136
| -401.85057
| -401.849626
| -401.894343
| 35.984
|
CC1(CC1)C(=NO)C#C
|
C#CC(=NO)C1(C)CC1
| false
|
CCC(CC)C1(C)CC1
|
C1CC1
| 123.155
| 35.3955
| 1.2499
| 2
| 1
|
133,189
| 3.09912
| 1.43609
| 0.98722
| 1.9093
| 69.49
| -0.2275
| -0.0756
| 0.1519
| 1,097.3177
| 0.101123
| -474.164708
| -474.157064
| -474.15612
| -474.197036
| 28.571
|
CC1=NC(F)=NNC1=N
|
Cc1nc(F)n[nH]c1=N
| false
|
CC1CCC(C)C(C)C1
|
N=c1cncn[nH]1
| 128.11
| 26.9324
| -0.26831
| 3
| 2
|
25,676
| 5.86962
| 0.86607
| 0.75827
| 0.7566
| 89.27
| -0.2455
| -0.0453
| 0.2003
| 1,467.5559
| 0.113784
| -379.701939
| -379.693811
| -379.692867
| -379.736652
| 28.431
|
CC#CC1=NC=CC=N1
|
CC#Cc1ncccn1
| false
|
CCCC1CCCCC1
|
c1cncnc1
| 118.139
| 34.584
| 0.848
| 2
| 0
|
40,714
| 5.45739
| 0.8549
| 0.81297
| 1.8611
| 85.26
| -0.2134
| 0.0779
| 0.2913
| 1,477.2725
| 0.183111
| -383.195637
| -383.187111
| -383.186167
| -383.229248
| 32.872
|
C1CC1N1CC2(CN2)C1
|
C1CC1N1CC2(CN2)C1
| true
|
C1CC1C1CC2(CC2)C1
|
C1CC1N1CC2(CN2)C1
| 124.187
| 35.3287
| -0.1936
| 2
| 1
|
102,245
| 1.91966
| 1.17506
| 0.85174
| 3.99
| 77.84
| -0.2646
| 0.0073
| 0.2718
| 1,424.9553
| 0.1572
| -419.263579
| -419.252891
| -419.251947
| -419.300989
| 36.516
|
CCC(NC(C)=O)C#N
|
CCC(C#N)NC(C)=O
| false
|
CCC(CC)CC(C)C
| 126.159
| 33.5087
| 0.42468
| 2
| 1
|
|
95,509
| 2.19449
| 1.63622
| 1.19823
| 2.3369
| 79.6
| -0.2413
| 0.024
| 0.2653
| 1,125.972
| 0.182269
| -424.243772
| -424.234587
| -424.233643
| -424.276835
| 36.335
|
CC1(O)C=CCCC1O
|
CC1(O)C=CCCC1O
| true
|
CC1CCCCC1(C)C
|
C1=CCCCC1
| 128.171
| 35.0046
| 0.4483
| 2
| 2
|
82,902
| 3.15484
| 1.86151
| 1.59911
| 0.0669
| 73.06
| -0.2329
| 0.0887
| 0.3215
| 909.2652
| 0.16267
| -423.016722
| -423.010249
| -423.009305
| -423.047235
| 27.622
|
CC1C2OC3CC2OC13
|
CC1C2OC3CC2OC31
| false
|
CC1C2CC3CC2CC31
|
C1C2OC3CC2OC13
| 126.155
| 31.103
| 0.561
| 2
| 0
|
19,043
| 4.46039
| 2.2825
| 1.93719
| 3.7965
| 56.74
| -0.2659
| -0.0123
| 0.2536
| 685.9552
| 0.097854
| -398.58262
| -398.577256
| -398.576312
| -398.612019
| 21.349
|
O=C1OC2CN3C2C13
|
O=C1OC2CN3C1C23
| false
|
CC1CC2CC3C1C23
|
O=C1OC2CN3C1C23
| 111.1
| 24.162
| -1.0218
| 3
| 0
|
28,864
| 3.18159
| 1.5423
| 1.20491
| 2.9839
| 64.6
| -0.255
| -0.0884
| 0.1665
| 962.5631
| 0.079118
| -468.840314
| -468.833461
| -468.832517
| -468.871872
| 25.258
|
OC1=NC=NC(=O)C=N1
|
O=c1cnc(O)ncn1
| false
|
CC1CCCC(C)CC1
|
O=c1cncncn1
| 125.087
| 27.7618
| -1.0626
| 5
| 1
|
39,750
| 3.19039
| 1.64219
| 1.46244
| 2.5195
| 77.66
| -0.2283
| 0.0762
| 0.3045
| 967.2676
| 0.162594
| -382.009226
| -382.002364
| -382.00142
| -382.040264
| 28.372
|
C1NC11C2C3CCC1N23
|
C1CC2N3C1C3C21CN1
| false
|
C1CC2C3C1C3C21CC1
|
C1CC2N3C1C3C21CN1
| 122.171
| 33.1707
| -0.4428
| 2
| 1
|
3,914
| 8.33522
| 1.99087
| 1.60703
| 4.6533
| 54.63
| -0.2508
| -0.0427
| 0.2081
| 693.134
| 0.080839
| -339.467091
| -339.461501
| -339.460557
| -339.496633
| 19.854
|
O=CC1=CNN=C1
|
O=Cc1cn[nH]c1
| false
|
CCC1CCCC1
|
c1cn[nH]c1
| 96.089
| 23.9752
| 0.2222
| 2
| 1
|
42,925
| 2.97868
| 1.41352
| 1.07078
| 3.2691
| 70.09
| -0.2397
| -0.0336
| 0.2062
| 1,106.8121
| 0.122959
| -437.808689
| -437.800947
| -437.800003
| -437.84175
| 28.614
|
O=C1C2OC2C1N1CC1
|
O=C1C2OC2C1N1CC1
| true
|
CC1C2CC2C1C1CC1
|
O=C1C2OC2C1N1CC1
| 125.127
| 29.029
| -0.9793
| 3
| 0
|
22,343
| 3.20887
| 1.16607
| 0.87495
| 2.1578
| 87.46
| -0.1762
| -0.0091
| 0.1672
| 1,327.3603
| 0.158483
| -419.179611
| -419.170165
| -419.169221
| -419.213536
| 34.722
|
CN1CC(=NO)C(C)=C1
|
CC1=CN(C)CC1=NO
| false
|
CCC1CC(C)CC1C
|
N=C1C=CNC1
| 126.159
| 35.6085
| 0.6658
| 3
| 1
|
108,031
| 3.96266
| 1.39903
| 1.28887
| 2.6953
| 73.52
| -0.2235
| 0.0635
| 0.287
| 1,013.4113
| 0.149101
| -401.878995
| -401.871794
| -401.87085
| -401.910679
| 28.843
|
OCC12CN3C4C3C1C24
|
OCC12CN3C4C3C1C42
| false
|
CCC12CC3C4C3C1C42
|
C1C2C3C2C2C3N12
| 123.155
| 30.7808
| -0.7089
| 2
| 1
|
130,301
| 3.60447
| 1.69545
| 1.15463
| 4.1645
| 62.23
| -0.2425
| -0.0362
| 0.2063
| 944.6004
| 0.080458
| -468.786483
| -468.780148
| -468.779204
| -468.817164
| 24.428
|
NC1=NOC2=C1OC=N2
|
Nc1noc2ncoc12
| false
|
CC1CCC2CCCC12
|
c1nc2oncc2o1
| 125.087
| 28.4824
| 0.398
| 5
| 1
|
12,094
| 3.24221
| 1.63429
| 1.39938
| 2.1983
| 71.03
| -0.2445
| 0.074
| 0.3185
| 980.0968
| 0.164086
| -365.017538
| -365.008941
| -365.007997
| -365.051043
| 31.894
|
CC1OC1C1(C)CN1
|
CC1OC1C1(C)CN1
| true
|
CC1CC1C1(C)CC1
|
C1NC1C1CO1
| 113.16
| 30.7427
| 0.1356
| 2
| 1
|
107,346
| 3.36964
| 1.29721
| 1.08288
| 1.3645
| 71.89
| -0.2364
| 0.0139
| 0.2502
| 1,121.3171
| 0.149091
| -439.074431
| -439.06635
| -439.065406
| -439.10718
| 30.697
|
OCC12CC1N=COC2
|
OCC12COC=NC1C2
| false
|
CCC12CCCCC1C2
|
C1=NC2CC2CO1
| 127.143
| 32.3678
| -0.2041
| 3
| 1
|
12,844
| 2.9352
| 2.53222
| 1.85074
| 1.4936
| 67.23
| -0.2425
| 0.0217
| 0.2642
| 787.3121
| 0.143518
| -363.874895
| -363.867983
| -363.867038
| -363.905922
| 26.791
|
CC12CCC1OC=N2
|
CC12CCC1OC=N2
| true
|
CC12CCCC1CC2
|
C1=NC2CCC2O1
| 111.144
| 31.004
| 0.966
| 2
| 0
|
23,048
| 2.88263
| 1.20654
| 0.98242
| 1.9387
| 75.96
| -0.2471
| -0.007
| 0.2401
| 1,224.8625
| 0.146546
| -439.005189
| -438.996469
| -438.995525
| -439.040047
| 31.665
|
ON=C1CCC11COC1
|
ON=C1CCC12COC2
| false
|
CCC1CCC12CCC2
|
N=C1CCC12COC2
| 127.143
| 31.7075
| 0.627
| 3
| 1
|
14,330
| 4.44001
| 1.85868
| 1.57135
| 5.1022
| 60.59
| -0.2407
| 0.0166
| 0.2573
| 813.0746
| 0.121225
| -399.820738
| -399.814444
| -399.8135
| -399.851404
| 24.175
|
O=C1CC2NCC2O1
|
O=C1CC2NCC2O1
| true
|
CC1CC2CCC2C1
|
O=C1CC2NCC2O1
| 113.116
| 26.2877
| -0.7263
| 3
| 1
|
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