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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
14,361
| 4.34504
| 2.22735
| 1.92679
| 2.1537
| 73.18
| -0.2167
| 0.004
| 0.2207
| 747.8848
| 0.145117
| -326.623791
| -326.618098
| -326.617154
| -326.653107
| 24.416
|
C1N2CC11CC=CC21
|
C1=CC2N3CC2(C1)C3
| false
|
C1CC2C3CC2(C1)C3
|
C1=CC2N3CC2(C1)C3
| 107.156
| 31.551
| 0.6305
| 1
| 0
|
106,577
| 2.56883
| 1.39757
| 1.22245
| 0.2203
| 89.86
| -0.2207
| 0.0157
| 0.2364
| 1,189.9815
| 0.206131
| -351.133371
| -351.124524
| -351.12358
| -351.166424
| 35.425
|
CCC12CC(C=C1)C2C
|
CCC12C=CC(C1)C2C
| false
|
CCC12CCC(C1)C2C
|
C1=CC2CC1C2
| 122.211
| 39.135
| 2.6086
| 0
| 0
|
127,391
| 4.00871
| 1.14542
| 1.07178
| 2.1723
| 68.27
| -0.2522
| -0.0764
| 0.1758
| 1,127.3999
| 0.112154
| -450.033984
| -450.026358
| -450.025414
| -450.066845
| 27.712
|
CN1CC1C1=NON=N1
|
CN1CC1c1nnon1
| false
|
CC1CC1C1CCCC1
|
C1NC1c1nnon1
| 126.119
| 27.464
| -0.5489
| 5
| 0
|
62,298
| 3.39621
| 1.45801
| 1.17278
| 1.6115
| 77.57
| -0.2343
| 0.0425
| 0.2768
| 1,050.557
| 0.133712
| -384.557954
| -384.550165
| -384.549221
| -384.58988
| 30.979
|
CC1(C#C)C2C3OC2C13
|
C#CC1(C)C2C3OC2C31
| false
|
CCC1(C)C2C3CC2C31
|
C1C2C3OC2C13
| 120.151
| 32.581
| 0.6529
| 1
| 0
|
12,126
| 3.73026
| 1.70752
| 1.6749
| 1.0064
| 71.55
| -0.2049
| 0.0815
| 0.2864
| 884.9915
| 0.152633
| -347.731288
| -347.723728
| -347.722783
| -347.762368
| 30.446
|
CC12CC1C1(O)CC21
|
CC12CC1C1(O)CC21
| true
|
CC12CC1C1(C)CC21
|
C1C2C1C1CC21
| 110.156
| 29.2708
| 0.7772
| 1
| 1
|
114,575
| 2.64656
| 1.27327
| 0.99932
| 4.8812
| 74.89
| -0.2348
| -0.0031
| 0.2318
| 1,214.6572
| 0.135539
| -417.965382
| -417.956811
| -417.955866
| -417.998906
| 31.421
|
CNC1CC2OC12C#N
|
CNC1CC2OC12C#N
| true
|
CCC1CC2CC12CC
|
C1CC2OC12
| 124.143
| 30.6817
| -0.36072
| 3
| 1
|
116,193
| 2.1432
| 1.35902
| 1.05689
| 1.3566
| 88.35
| -0.2398
| 0.075
| 0.3148
| 1,322.792
| 0.228227
| -389.514464
| -389.504057
| -389.503113
| -389.549755
| 39.134
|
CCC1OCCC1(C)C
|
CCC1OCCC1(C)C
| true
|
CCC1CCCC1(C)C
|
C1CCOC1
| 128.215
| 38.429
| 2.2115
| 1
| 0
|
100,869
| 2.24592
| 1.1123
| 0.78871
| 1.3811
| 88.48
| -0.2476
| 0.0588
| 0.3064
| 1,534.6921
| 0.201726
| -388.25388
| -388.242378
| -388.241434
| -388.290867
| 41.189
|
CCC(C#C)C(C)OC
|
C#CC(CC)C(C)OC
| false
|
CCC(C)C(CC)CC
| 126.199
| 39.085
| 1.6807
| 1
| 0
|
|
34,712
| 3.13148
| 1.6607
| 1.47348
| 4.2405
| 75.77
| -0.2401
| -0.0034
| 0.2367
| 921.0933
| 0.126812
| -363.596445
| -363.589872
| -363.588928
| -363.627364
| 26.668
|
N#CC1C2C3C=CC1C23
|
N#CC1C2C=CC3C1C23
| false
|
CCC1C2CCC3C1C23
|
C1=CC2C3CC1C23
| 117.151
| 32.203
| 1.18798
| 1
| 0
|
72,071
| 2.89027
| 1.68549
| 1.3918
| 2.1713
| 66.8
| -0.2386
| -0.0402
| 0.1984
| 930.2365
| 0.111286
| -457.695173
| -457.687841
| -457.686897
| -457.726911
| 28.277
|
OC12CC3OC1C23C=O
|
O=CC12C3CC1(O)C2O3
| false
|
CCC12C3CC1C2(C)C3
|
C1C2OC3C1C23
| 126.111
| 26.7248
| -0.9125
| 3
| 1
|
15,730
| 6.85223
| 1.03444
| 0.97206
| 2.8762
| 72.22
| -0.2475
| -0.015
| 0.2325
| 1,197.4753
| 0.12814
| -346.576368
| -346.567945
| -346.567001
| -346.610013
| 30.236
|
O=C(CC#C)C1CC1
|
C#CCC(=O)C1CC1
| false
|
CCCC(C)C1CC1
|
C1CC1
| 108.14
| 31.181
| 0.9888
| 1
| 0
|
64,488
| 2.47547
| 1.54087
| 1.22726
| 2.5367
| 73.85
| -0.2557
| 0.0694
| 0.3251
| 1,108.8318
| 0.183112
| -461.363747
| -461.35488
| -461.353936
| -461.396738
| 34.599
|
CC1(O)CCOCOC1
|
CC1(O)CCOCOC1
| true
|
CC1(C)CCCCCC1
|
C1CCOCOC1
| 132.159
| 32.0118
| 0.1318
| 3
| 1
|
108,533
| 2.70979
| 1.69202
| 1.27487
| 1.2362
| 81.94
| -0.2329
| 0.0956
| 0.3285
| 1,072.6987
| 0.183971
| -387.055953
| -387.048202
| -387.047258
| -387.088067
| 31.318
|
CCC12OCC3C1CC23
|
CCC12OCC3C1CC32
| false
|
CCC12CCC3C1CC32
|
C1OC2C3CC2C13
| 124.183
| 34.061
| 1.4313
| 1
| 0
|
116,622
| 4.38891
| 0.98716
| 0.87583
| 3.5249
| 80.16
| -0.2434
| 0.0304
| 0.2737
| 1,382.3103
| 0.15991
| -419.195106
| -419.186587
| -419.185643
| -419.229328
| 31.313
|
CCN=C1OCC2CN12
|
CCN=C1OCC2CN12
| true
|
CCCC1CCC2CC12
|
N=C1OCC2CN12
| 126.159
| 34.422
| 0.0767
| 2
| 0
|
59,827
| 3.72343
| 0.84281
| 0.71491
| 13.0411
| 83.92
| -0.2119
| -0.0249
| 0.187
| 1,548.1462
| 0.139657
| -438.981629
| -438.97269
| -438.971745
| -439.014675
| 34.715
|
C[NH+](C)CC#CC([O-])=O
|
C[NH+](C)CC#CC(=O)[O-]
| false
|
CC(C)CCCC(C)C
| 127.143
| 30.4607
| -3.1158
| 2
| 1
|
|
93,169
| 1.97261
| 1.75596
| 1.29412
| 1.4192
| 85.63
| -0.2331
| 0.0138
| 0.2469
| 1,108.7133
| 0.184451
| -387.087486
| -387.078945
| -387.078001
| -387.120308
| 33.729
|
OC1CC=CCCC=C1
|
OC1C=CCCC=CC1
| false
|
CC1CCCCCCC1
|
C1=CCCC=CCC1
| 124.183
| 38.1378
| 1.6436
| 1
| 1
|
7,208
| 4.45635
| 1.14249
| 0.91454
| 0.727
| 66.27
| -0.2443
| -0.0814
| 0.1628
| 1,206.0237
| 0.093048
| -398.62237
| -398.613324
| -398.61238
| -398.658847
| 29.833
|
CC#CC(=O)C(N)=O
|
CC#CC(=O)C(N)=O
| true
|
CCCC(C)C(C)C
| 111.1
| 27.6514
| -0.9359
| 2
| 1
|
|
59,488
| 2.40515
| 1.15768
| 0.85604
| 4.3853
| 83.51
| -0.2485
| 0.0236
| 0.2721
| 1,393.6383
| 0.181104
| -383.255614
| -383.245642
| -383.244698
| -383.290808
| 36.491
|
CC(C)C1CN1CC#N
|
CC(C)C1CN1CC#N
| true
|
CCCC1CC1C(C)C
|
C1CN1
| 124.187
| 35.812
| 0.85018
| 2
| 0
|
7,070
| 2.47144
| 1.58661
| 1.08611
| 5.6112
| 66.23
| -0.2618
| 0.0187
| 0.2805
| 1,084.4153
| 0.129528
| -379.96706
| -379.958086
| -379.957142
| -380.002489
| 30.648
|
CC(CC#N)NC=O
|
CC(CC#N)NC=O
| true
|
CCCC(C)CCC
| 112.132
| 28.8917
| 0.03458
| 2
| 1
|
|
4,377
| 3.89359
| 1.85322
| 1.2556
| 4.5157
| 63.76
| -0.2218
| -0.017
| 0.2049
| 880.9753
| 0.097148
| -398.654682
| -398.648168
| -398.647224
| -398.68506
| 25.382
|
OC1=CC(O)=CN=C1
|
Oc1cncc(O)c1
| false
|
CC1CCCC(C)C1
|
c1ccncc1
| 111.1
| 27.5666
| 0.4928
| 3
| 2
|
34,991
| 2.64115
| 1.62949
| 1.40457
| 4.2725
| 78.35
| -0.2612
| 0.025
| 0.2862
| 993.0246
| 0.150384
| -364.805762
| -364.798546
| -364.797601
| -364.837362
| 28.964
|
N#CC1C2CC3CC3C12
|
N#CC1C2CC3CC3C12
| true
|
CCC1C2CC3CC3C12
|
C1C2CC2C2CC12
| 119.167
| 32.297
| 1.41198
| 1
| 0
|
127,447
| 3.99431
| 1.10613
| 0.87265
| 3.9691
| 83.65
| -0.2098
| 0.0044
| 0.2142
| 1,281.4475
| 0.124437
| -396.917275
| -396.908355
| -396.907411
| -396.950826
| 32.718
|
CN1N=C(C=C1N)C#C
|
C#Cc1cc(N)n(C)n1
| false
|
CCC1CC(C)C(C)C1
|
c1cn[nH]c1
| 121.143
| 35.5554
| -0.0164
| 3
| 1
|
123,952
| 3.578
| 1.67528
| 1.17773
| 2.015
| 66.87
| -0.206
| 0.0267
| 0.2327
| 976.389
| 0.116339
| -453.949986
| -453.943304
| -453.94236
| -453.980976
| 26.256
|
C1COC2=NNC=C2O1
|
c1[nH]nc2c1OCCO2
| false
|
C1CCC2CCCC2C1
|
c1[nH]nc2c1OCCO2
| 126.115
| 29.5777
| 0.1809
| 3
| 1
|
82,113
| 3.24395
| 1.15831
| 0.98426
| 3.1691
| 78.43
| -0.2448
| 0.0321
| 0.2768
| 1,223.7888
| 0.159769
| -382.040655
| -382.032021
| -382.031077
| -382.074237
| 32.352
|
CC1C(CC#N)C2CN12
|
CC1C(CC#N)C2CN12
| true
|
CCCC1C(C)C2CC12
|
C1CN2CC12
| 122.171
| 33.676
| 0.60258
| 2
| 0
|
68,858
| 2.38409
| 1.80203
| 1.35975
| 0.4913
| 81.83
| -0.2266
| 0.0834
| 0.31
| 1,049.8119
| 0.183899
| -383.243942
| -383.235584
| -383.23464
| -383.276135
| 33.652
|
CC12CC3NC3C1(C)N2
|
CC12CC3NC3C1(C)N2
| true
|
CC12CC3CC3C1(C)C2
|
C1C2NC2C2NC12
| 124.187
| 35.2744
| -0.1489
| 2
| 2
|
18,883
| 3.29392
| 2.66646
| 2.46584
| 1.7831
| 69.04
| -0.2318
| 0.088
| 0.3198
| 697.4757
| 0.158557
| -347.812412
| -347.807066
| -347.806122
| -347.841427
| 23.618
|
C1C2OC3CC1CC23
|
C1C2CC3OC1C3C2
| false
|
C1C2CC3CC1C3C2
|
C1C2CC3OC1C3C2
| 110.156
| 29.492
| 1.1837
| 1
| 0
|
118,851
| 3.98261
| 0.74715
| 0.70443
| 0.4841
| 88.14
| -0.2224
| 0.0831
| 0.3055
| 1,755.8376
| 0.214428
| -405.513844
| -405.502695
| -405.50175
| -405.550539
| 39.909
|
CCN1CC1(C)COC
|
CCN1CC1(C)COC
| true
|
CCCC1(C)CC1CC
|
C1CN1
| 129.203
| 37.528
| 0.727
| 2
| 0
|
113,588
| 3.86768
| 0.89931
| 0.82383
| 1.4393
| 86.16
| -0.2567
| 0.0766
| 0.3333
| 1,487.3764
| 0.206864
| -388.288179
| -388.278843
| -388.277899
| -388.323152
| 35.441
|
OCC1CC11CCCC1
|
OCC1CC12CCCC2
| false
|
CCC1CC12CCCC2
|
C1CCC2(C1)CC2
| 126.199
| 36.0938
| 1.559
| 1
| 1
|
63,336
| 2.47578
| 1.48816
| 1.17345
| 1.906
| 73.61
| -0.2565
| -0.0402
| 0.2163
| 1,111.0012
| 0.145507
| -439.137888
| -439.128795
| -439.127851
| -439.172232
| 33.589
|
CC1(C)OC(=N)CC1=O
|
CC1(C)OC(=N)CC1=O
| true
|
CC1CC(C)C(C)(C)C1
|
N=C1CC(=O)CO1
| 127.143
| 32.5147
| 0.73167
| 3
| 1
|
126,221
| 3.04833
| 1.19332
| 0.90929
| 3.7378
| 80.16
| -0.2068
| 0.0069
| 0.2137
| 1,324.7826
| 0.15861
| -419.216138
| -419.206408
| -419.205463
| -419.251148
| 34.905
|
CCC1=C(N)C(C)=NO1
|
CCc1onc(C)c1N
| false
|
CCC1CCC(C)C1C
|
c1cnoc1
| 126.159
| 35.0304
| 1.12762
| 3
| 1
|
44,171
| 5.42282
| 1.02552
| 0.94026
| 2.0365
| 76.88
| -0.2611
| 0.0175
| 0.2786
| 1,218.0297
| 0.124112
| -400.69566
| -400.687891
| -400.686947
| -400.728265
| 29.698
|
N=C1OC2C(CC12)C#C
|
C#CC1CC2C(=N)OC12
| false
|
CCC1CC2C(C)CC12
|
N=C1OC2CCC12
| 121.139
| 33.0297
| 0.63177
| 2
| 1
|
80,846
| 2.03253
| 1.67974
| 1.54173
| 1.6344
| 83.51
| -0.2235
| 0.0122
| 0.2357
| 1,061.3161
| 0.182259
| -387.074148
| -387.065456
| -387.064512
| -387.106701
| 34.772
|
CC1=CC2CC1(C)C2O
|
CC1=CC2CC1(C)C2O
| true
|
CC1CC2CC1(C)C2C
|
C1=CC2CC1C2
| 124.183
| 35.9778
| 1.3334
| 1
| 1
|
99,123
| 3.92821
| 0.80741
| 0.71426
| 1.7955
| 76.97
| -0.2457
| 0.0147
| 0.2604
| 1,627.0228
| 0.16933
| -440.29855
| -440.288223
| -440.287279
| -440.33582
| 36.057
|
CC1CC1OC(=O)CN
|
CC1CC1OC(=O)CN
| true
|
CCC(C)CC1CC1C
|
C1CC1
| 129.159
| 32.7154
| -0.1033
| 3
| 1
|
19,606
| 3.39498
| 2.43272
| 1.84571
| 2.7845
| 64.33
| -0.2134
| 0.0022
| 0.2155
| 746.7792
| 0.118964
| -362.604365
| -362.597909
| -362.596965
| -362.634726
| 25.282
|
CN1C2C3C2C(=O)C13
|
CN1C2C(=O)C3C2C31
| false
|
CC1C2C(C)C3C1C23
|
O=C1C2NC3C1C23
| 109.128
| 27.326
| -0.5023
| 2
| 0
|
92,418
| 2.32964
| 1.50438
| 1.23209
| 1.3623
| 76.24
| -0.2522
| -0.0345
| 0.2177
| 1,104.1359
| 0.158122
| -423.008129
| -422.999585
| -422.998641
| -423.041526
| 32.017
|
CC1OC2CCC12C=O
|
CC1OC2CCC12C=O
| true
|
CCC12CCC1CC2C
|
C1CC2OCC12
| 126.155
| 32.066
| 0.7528
| 2
| 0
|
100,924
| 1.92908
| 1.18775
| 0.81117
| 2.5653
| 75.81
| -0.245
| -0.0234
| 0.2215
| 1,458.6631
| 0.178521
| -461.354575
| -461.3434
| -461.342456
| -461.391696
| 38.655
|
COC(C)C(CO)C=O
|
COC(C)C(C=O)CO
| false
|
CCC(C)C(CC)CC
| 132.159
| 33.1108
| -0.1713
| 3
| 1
|
|
36,496
| 4.15107
| 1.07436
| 0.93686
| 6.6252
| 72.87
| -0.2579
| 0.042
| 0.2999
| 1,227.2889
| 0.137626
| -417.997315
| -417.989489
| -417.988544
| -418.030298
| 29.161
|
N#CCC1OCC2NC12
|
N#CCC1OCC2NC21
| false
|
CCCC1CCC2CC12
|
C1OCC2NC12
| 124.143
| 30.6817
| -0.36072
| 3
| 1
|
69,473
| 4.28036
| 0.8619
| 0.81111
| 3.199
| 83.18
| -0.249
| 0.0257
| 0.2747
| 1,484.437
| 0.169941
| -403.120798
| -403.111684
| -403.11074
| -403.155861
| 33.641
|
CC12CC1C(C2)OC=N
|
CC12CC(OC=N)C1C2
| false
|
CCCC1CC2(C)CC12
|
C1CC2CC12
| 125.171
| 34.4877
| 1.40857
| 2
| 1
|
113,250
| 3.90817
| 0.85137
| 0.82841
| 1.1369
| 85.24
| -0.2392
| 0.0514
| 0.2905
| 1,485.7955
| 0.178893
| -387.034071
| -387.02362
| -387.022676
| -387.069529
| 38.26
|
COC1CC1(C)CC#C
|
C#CCC1(C)CC1OC
| false
|
CCCC1(C)CC1CC
|
C1CC1
| 124.183
| 36.971
| 1.4347
| 1
| 0
|
69,913
| 2.78202
| 1.75282
| 1.41846
| 1.0338
| 71.32
| -0.2485
| -0.0074
| 0.2411
| 952.8246
| 0.136177
| -421.804323
| -421.797088
| -421.796144
| -421.835779
| 28.94
|
CC12OC1C1CC2C1=O
|
CC12OC1C1CC2C1=O
| true
|
CC1C2CC1C1(C)CC21
|
O=C1C2CC1C1OC21
| 124.139
| 29.882
| 0.3627
| 2
| 0
|
101,378
| 3.64424
| 0.99755
| 0.88105
| 2.5776
| 74.35
| -0.244
| 0.0612
| 0.3052
| 1,346.2725
| 0.171085
| -440.224914
| -440.215967
| -440.215023
| -440.258818
| 33.908
|
OCC(O)C1CC2CN12
|
OCC(O)C1CC2CN21
| false
|
CCC(C)C1CC2CC21
|
C1CN2CC12
| 129.159
| 31.9916
| -1.2039
| 3
| 2
|
71,070
| 3.38305
| 1.62451
| 1.29709
| 1.0358
| 82.05
| -0.2244
| -0.0145
| 0.2099
| 1,016.6154
| 0.160018
| -385.814436
| -385.807027
| -385.806083
| -385.845713
| 30.384
|
CC12CC3=CCOC1C23
|
CC12CC3=CCOC1C32
| false
|
CC12CC3CCCC1C32
|
C1=C2CC3C(OC1)C23
| 122.167
| 34.037
| 1.3514
| 1
| 0
|
123,945
| 3.45815
| 1.58734
| 1.12955
| 0.6696
| 74.1
| -0.2041
| 0.0246
| 0.2287
| 1,041.4733
| 0.140379
| -418.035122
| -418.028228
| -418.027284
| -418.066312
| 27.612
|
C1COC2=CNN=C2C1
|
c1[nH]nc2c1OCCC2
| false
|
C1CCC2CCCC2C1
|
c1[nH]nc2c1OCCC2
| 124.143
| 32.4037
| 0.7347
| 2
| 1
|
54,939
| 4.88969
| 0.84825
| 0.7798
| 1.8876
| 66.04
| -0.2464
| -0.0449
| 0.2015
| 1,401.4143
| 0.122671
| -475.042163
| -475.033133
| -475.032189
| -475.07746
| 31.525
|
NC(=O)C1CC(O1)C=O
|
NC(=O)C1CC(C=O)O1
| false
|
CCC1CC(C(C)C)C1
|
C1COC1
| 129.115
| 28.5364
| -1.1719
| 3
| 1
|
40,595
| 5.62662
| 0.98901
| 0.97604
| 1.8241
| 80.43
| -0.2587
| 0.0918
| 0.3505
| 1,261.0763
| 0.160116
| -385.784494
| -385.777308
| -385.776364
| -385.816555
| 28.515
|
C1OC1C1C2C3CC2C13
|
C1OC1C1C2C3CC2C31
| false
|
C1CC1C1C2C3CC2C31
|
C1OC1C1C2C3CC2C31
| 122.167
| 31.807
| 0.8971
| 1
| 0
|
53,521
| 5.57503
| 0.56136
| 0.54535
| 3.1856
| 86.4
| -0.2289
| -0.0262
| 0.2027
| 2,040.1344
| 0.166658
| -403.112966
| -403.101811
| -403.100867
| -403.151649
| 37.437
|
CC#CCN(C)CC=O
|
CC#CCN(C)CC=O
| true
|
CCCCC(C)CCC
| 125.171
| 37.011
| 0.1404
| 2
| 0
|
|
117,869
| 4.25577
| 0.58599
| 0.52954
| 5.1155
| 88.37
| -0.2749
| -0.0383
| 0.2365
| 2,010.9382
| 0.145525
| -401.930859
| -401.920516
| -401.919572
| -401.96723
| 35.285
|
COCC(C)C#CC#N
|
COCC(C)C#CC#N
| true
|
CCCCC(C)CCC
| 123.155
| 34.429
| 0.79588
| 2
| 0
|
|
122,707
| 4.34151
| 0.61719
| 0.57216
| 1.5672
| 73.53
| -0.2756
| -0.0037
| 0.2719
| 1,881.6007
| 0.134189
| -455.140487
| -455.130522
| -455.129578
| -455.177523
| 33.619
|
OCCOC=NCC#N
|
N#CCN=COCCO
| false
|
CCCCCCCCC
| 128.131
| 32.0098
| -0.45282
| 4
| 1
|
|
110,850
| 2.17545
| 1.30907
| 1.14255
| 1.6385
| 79.33
| -0.2445
| 0.0714
| 0.3159
| 1,222.2503
| 0.181202
| -424.189222
| -424.179461
| -424.178517
| -424.223751
| 36.526
|
CC12C(CO)C1CC2O
|
CC12C(O)CC1C2CO
| false
|
CCC1C2CC(C)C12C
|
C1CC2CC12
| 128.171
| 32.7966
| -0.0044
| 2
| 2
|
5,230
| 7.09838
| 1.14263
| 0.99651
| 1.4371
| 71.52
| -0.1787
| 0.0635
| 0.2422
| 1,171.39
| 0.142953
| -363.893269
| -363.885314
| -363.88437
| -363.925972
| 29.253
|
CCOC1=CC=CN1
|
CCOc1ccc[nH]1
| false
|
CCCC1CCCC1
|
c1cc[nH]c1
| 111.144
| 31.9617
| 1.4134
| 1
| 1
|
24,347
| 3.35827
| 1.46324
| 1.06339
| 1.1959
| 80.61
| -0.2103
| 0.0223
| 0.2326
| 1,123.7011
| 0.16327
| -385.942982
| -385.935879
| -385.934935
| -385.974434
| 28.865
|
C1CCC2=COC=C2C1
|
c1occ2c1CCCC2
| false
|
C1CCC2CCCC2C1
|
c1occ2c1CCCC2
| 122.167
| 35.35
| 2.1584
| 1
| 0
|
60,570
| 2.8816
| 1.01067
| 0.8602
| 1.4609
| 85.88
| -0.2527
| 0.0735
| 0.3262
| 1,460.2582
| 0.204371
| -388.261937
| -388.251687
| -388.250743
| -388.297736
| 37.993
|
CC1CC1C(O)C1CC1
|
CC1CC1C(O)C1CC1
| true
|
CC1CC1C(C)C1CC1
|
C1CC1CC1CC1
| 126.199
| 36.0018
| 1.4133
| 1
| 1
|
61,529
| 3.21442
| 0.96179
| 0.83051
| 2.781
| 77.91
| -0.262
| 0.03
| 0.292
| 1,414.2312
| 0.155651
| -422.967527
| -422.957547
| -422.956602
| -423.002654
| 36.81
|
CC1(CC(O)C#C)CO1
|
C#CC(O)CC1(C)CO1
| false
|
CCC(C)CC1(C)CC1
|
C1CO1
| 126.155
| 33.8138
| 0.1595
| 2
| 1
|
35,680
| 4.91116
| 1.03317
| 0.97218
| 1.5744
| 62.53
| -0.3234
| -0.021
| 0.3024
| 1,150.6319
| 0.089649
| -452.748276
| -452.740486
| -452.739542
| -452.781684
| 27.053
|
N#CC1COC(O1)C#N
|
N#CC1COC(C#N)O1
| false
|
CCC1CCC(CC)C1
|
C1COCO1
| 124.099
| 25.839
| -0.22494
| 4
| 0
|
87,214
| 4.27583
| 0.83572
| 0.77583
| 2.5725
| 79.1
| -0.2577
| 0.0807
| 0.3383
| 1,532.9412
| 0.1796
| -424.19302
| -424.18303
| -424.182086
| -424.228478
| 36.171
|
CC1OC1(C)CC1CO1
|
CC1OC1(C)CC1CO1
| true
|
CC1CC1(C)CC1CC1
|
C1OC1CC1CO1
| 128.171
| 33.309
| 0.9527
| 2
| 0
|
85,474
| 3.17807
| 1.21279
| 0.97224
| 2.8056
| 79.35
| -0.2593
| 0.0223
| 0.2815
| 1,217.5277
| 0.147137
| -401.944203
| -401.935462
| -401.934518
| -401.977628
| 33.098
|
CC1OC(=N)CC1C#C
|
C#CC1CC(=N)OC1C
| false
|
CCC1CC(C)CC1C
|
N=C1CCCO1
| 123.155
| 35.2137
| 1.02187
| 2
| 1
|
47,713
| 2.45314
| 1.72554
| 1.15326
| 3.1292
| 80.58
| -0.245
| 0.0253
| 0.2703
| 1,103.0092
| 0.173311
| -403.161531
| -403.153535
| -403.152591
| -403.194217
| 31.548
|
N=C1OCCCC11CC1
|
N=C1OCCCC12CC2
| false
|
CC1CCCCC12CC2
|
N=C1OCCCC12CC2
| 125.171
| 34.5797
| 1.55427
| 2
| 1
|
68,940
| 2.34975
| 1.70009
| 1.21087
| 2.8032
| 69.64
| -0.2464
| -0.0424
| 0.204
| 1,012.8337
| 0.110315
| -457.761452
| -457.753143
| -457.752199
| -457.795003
| 30.471
|
OC12CC1(C=O)C(=O)C2
|
O=CC12CC1(O)CC2=O
| false
|
CCC12CC1(C)CC2C
|
O=C1CC2CC12
| 126.111
| 27.6878
| -0.7207
| 3
| 1
|
119,640
| 4.48523
| 1.03068
| 0.98621
| 2.0678
| 78.68
| -0.2237
| 0.0764
| 0.3001
| 1,288.9305
| 0.170742
| -403.072888
| -403.064582
| -403.063637
| -403.106412
| 31.74
|
CCOC12CC3C1N3C2
|
CCOC12CC3C1N3C2
| true
|
CCCC12CC3C(C1)C32
|
C1C2CN3C1C23
| 125.171
| 33.256
| 0.2318
| 2
| 0
|
115,188
| 4.42701
| 0.94903
| 0.81576
| 5.1619
| 79.04
| -0.2613
| -0.0453
| 0.216
| 1,409.3729
| 0.159967
| -423.076904
| -423.068292
| -423.067348
| -423.110526
| 32.046
|
CCC1COC(=O)C=C1
|
CCC1C=CC(=O)OC1
| false
|
CCC1CCC(C)CC1
|
O=C1C=CCCO1
| 126.155
| 33.88
| 1.1256
| 2
| 0
|
424
| 5.12788
| 3.90547
| 2.45414
| 0.9705
| 46.89
| -0.2575
| -0.0323
| 0.2252
| 525.6219
| 0.094977
| -306.365166
| -306.359174
| -306.35823
| -306.394728
| 20.774
|
CC1OCC1=O
|
CC1OCC1=O
| true
|
CC1CCC1C
|
O=C1COC1
| 86.09
| 20.421
| -0.0258
| 2
| 0
|
81,929
| 2.2394
| 1.95291
| 1.17302
| 4.0349
| 72.35
| -0.2401
| 0.0074
| 0.2475
| 1,056.981
| 0.147713
| -439.10817
| -439.09973
| -439.098786
| -439.141105
| 31.404
|
CC1C2OC2C(=O)N1C
|
CC1C2OC2C(=O)N1C
| true
|
CC1C(C)C2CC2C1C
|
O=C1NCC2OC12
| 127.143
| 30.893
| -0.3857
| 2
| 0
|
65,100
| 2.98779
| 1.37154
| 1.27221
| 1.0295
| 74.81
| -0.2351
| 0.0727
| 0.3077
| 1,088.1483
| 0.157722
| -422.96176
| -422.953305
| -422.952361
| -422.994947
| 32.253
|
CC1(CO1)C12CC1CO2
|
CC1(C23CC2CO3)CO1
| false
|
CC1(C23CCC2C3)CC1
|
C1OC2(C3CO3)CC12
| 126.155
| 31.147
| 0.5642
| 2
| 0
|
88,652
| 4.25596
| 0.85587
| 0.77164
| 4.2484
| 76.87
| -0.2348
| -0.0132
| 0.2216
| 1,463.5083
| 0.157541
| -423.012837
| -423.003929
| -423.002985
| -423.047337
| 33.419
|
OC1CC1C1CC(=O)C1
|
O=C1CC(C2CC2O)C1
| false
|
CC1CC(C2CC2C)C1
|
O=C1CC(C2CC2)C1
| 126.155
| 31.8448
| 0.3463
| 2
| 1
|
27,641
| 3.22148
| 1.21201
| 0.88554
| 5.4437
| 76.95
| -0.2061
| 0.0104
| 0.2166
| 1,244.2146
| 0.113442
| -416.87399
| -416.8655
| -416.864556
| -416.907088
| 31.15
|
CC1=CC(C#N)=C(O)N1
|
Cc1cc(C#N)c(O)[nH]1
| false
|
CCC1CC(C)CC1C
|
c1cc[nH]c1
| 122.127
| 31.9095
| 0.9004
| 2
| 2
|
93,775
| 2.41904
| 1.48637
| 1.11882
| 1.4178
| 76.64
| -0.2405
| 0.0213
| 0.2617
| 1,172.1576
| 0.170256
| -440.311136
| -440.301606
| -440.300662
| -440.346067
| 34.976
|
CC1N=C(C)OCC1O
|
CC1=NC(C)C(O)CO1
| false
|
CC1CCC(C)C(C)C1
|
C1=NCCCO1
| 129.159
| 34.5298
| 0.1844
| 3
| 1
|
121,635
| 2.88981
| 0.90175
| 0.78879
| 2.9218
| 77.76
| -0.2252
| 0.0632
| 0.2884
| 1,544.3512
| 0.181251
| -457.571255
| -457.560081
| -457.559137
| -457.60888
| 38.298
|
CN(C)C(=O)NCCO
|
CN(C)C(=O)NCCO
| true
|
CCCCC(C)C(C)C
| 132.163
| 34.1715
| -0.7501
| 2
| 2
|
|
31,457
| 5.35728
| 0.86845
| 0.78499
| 6.5855
| 80.78
| -0.2112
| -0.002
| 0.2091
| 1,418.3872
| 0.126428
| -396.976444
| -396.96793
| -396.966986
| -397.010364
| 30.844
|
CNC1=CC(=CN1)C#N
|
CNc1cc(C#N)c[nH]1
| false
|
CCC1CCC(CC)C1
|
c1cc[nH]c1
| 121.143
| 35.0544
| 0.92808
| 2
| 2
|
18,579
| 3.74863
| 2.19222
| 1.72605
| 0.9417
| 59.7
| -0.2557
| 0.0082
| 0.2639
| 761.6695
| 0.120782
| -399.794577
| -399.788157
| -399.787213
| -399.825351
| 24.727
|
OC1CC2N=COC12
|
OC1CC2N=COC12
| true
|
CC1CC2CCCC12
|
C1=NC2CCC2O1
| 113.116
| 27.7768
| -0.4533
| 3
| 1
|
126,096
| 3.17196
| 1.56157
| 1.10992
| 2.9652
| 74.43
| -0.2323
| 0.0128
| 0.2451
| 1,068.9617
| 0.138694
| -418.023466
| -418.015924
| -418.014979
| -418.05581
| 28.646
|
CC1OCC2=NNC=C12
|
CC1OCc2n[nH]cc21
| false
|
CC1CCC2CCCC12
|
c1[nH]nc2c1COC2
| 124.143
| 31.7917
| 1.0009
| 2
| 1
|
60,623
| 2.72008
| 1.09864
| 0.90145
| 2.5343
| 76.78
| -0.2504
| -0.0224
| 0.2281
| 1,354.4708
| 0.168507
| -440.281811
| -440.271702
| -440.270757
| -440.31746
| 36.471
|
CC1NC1C(O)C(C)=O
|
CC(=O)C(O)C1NC1C
| false
|
CC(C)C(C)C1CC1C
|
C1CN1
| 129.159
| 33.0735
| -0.7034
| 3
| 2
|
120,200
| 3.47819
| 0.89292
| 0.80411
| 0.8374
| 88.13
| -0.2492
| 0.0902
| 0.3394
| 1,555.6919
| 0.205577
| -388.224773
| -388.215347
| -388.214402
| -388.259568
| 35.289
|
COCC1C2CC1C2C
|
COCC1C2CC1C2C
| true
|
CCCC1C2CC1C2C
|
C1C2CC1C2
| 126.199
| 36.127
| 1.5348
| 1
| 0
|
91,891
| 2.38739
| 1.65272
| 1.09124
| 3.3525
| 76.55
| -0.2155
| -0.0156
| 0.2
| 1,128.5408
| 0.160816
| -419.191163
| -419.183048
| -419.182104
| -419.223846
| 31.172
|
CN1CC2NC2C(=O)C1
|
CN1CC(=O)C2NC2C1
| false
|
CC1CC(C)C2CC2C1
|
O=C1CNCC2NC12
| 126.159
| 33.2157
| -1.1587
| 3
| 1
|
58,666
| 1.91111
| 1.53119
| 1.18376
| 3.905
| 76.88
| -0.2549
| 0.0171
| 0.272
| 1,166.5857
| 0.156947
| -419.186278
| -419.176291
| -419.175346
| -419.220929
| 36.311
|
CC(O)C1(CN1C)C#N
|
CC(O)C1(C#N)CN1C
| false
|
CCC1(C(C)C)CC1C
|
C1CN1
| 126.159
| 32.6548
| -0.42502
| 3
| 1
|
121,927
| 2.57827
| 0.91661
| 0.71498
| 2.3037
| 83.15
| -0.2556
| 0.0809
| 0.3365
| 1,639.8331
| 0.203919
| -425.404046
| -425.39351
| -425.392566
| -425.440848
| 38.216
|
CC(OCCO)C1CC1
|
CC(OCCO)C1CC1
| true
|
CCCCC(C)C1CC1
|
C1CC1
| 130.187
| 35.2238
| 0.7938
| 2
| 1
|
44,071
| 3.45468
| 1.53447
| 1.42112
| 2.7511
| 65.86
| -0.2438
| -0.0302
| 0.2136
| 923.9057
| 0.111853
| -457.630537
| -457.623884
| -457.62294
| -457.661452
| 26.882
|
O=C1CC23COC2C1O3
|
O=C1CC23COC2C1O3
| true
|
CC1CC23CCC2C1C3
|
O=C1CC23COC2C1O3
| 126.111
| 26.968
| -0.5044
| 3
| 0
|
68,447
| 2.83114
| 1.69559
| 1.29438
| 2.2207
| 79
| -0.2397
| 0.034
| 0.2736
| 1,032.2895
| 0.172782
| -403.153256
| -403.145535
| -403.144591
| -403.184883
| 31.296
|
CC12CC(C1)OC=NC2
|
CC12CN=COC(C1)C2
| false
|
CC12CCCCC(C1)C2
|
C1=NCC2CC(C2)O1
| 125.171
| 35.573
| 1.2136
| 2
| 0
|
69,872
| 2.76351
| 1.65393
| 1.19145
| 3.4987
| 76.28
| -0.2222
| 0.0106
| 0.2327
| 1,033.4272
| 0.121464
| -400.613259
| -400.605159
| -400.604215
| -400.645517
| 31.642
|
CC12NC1C1OC21C#C
|
C#CC12OC1C1NC12C
| false
|
CCC12CC1C1CC12C
|
N1C2C1C1OC21
| 121.139
| 31.7657
| -0.4987
| 2
| 1
|
73,783
| 2.50234
| 1.68664
| 1.01018
| 2.5222
| 70.37
| -0.2025
| -0.0642
| 0.1383
| 1,077.5341
| 0.10235
| -470.091758
| -470.083334
| -470.08239
| -470.124627
| 31.189
|
NC1=C(N)C(=O)NC1=O
|
NC1=C(N)C(=O)NC1=O
| true
|
CC1CC(C)C(C)C1C
|
O=C1C=CC(=O)N1
| 127.103
| 28.5505
| -2.2282
| 4
| 3
|
5,404
| 5.34171
| 1.71868
| 1.31102
| 1.9838
| 66.49
| -0.2495
| -0.0371
| 0.2124
| 890.4108
| 0.10966
| -378.777438
| -378.770812
| -378.769867
| -378.808371
| 24.159
|
COC1=NC=CC=N1
|
COc1ncccn1
| false
|
CCC1CCCCC1
|
c1cncnc1
| 110.116
| 28.584
| 0.4852
| 3
| 0
|
95,896
| 2.97992
| 1.10004
| 0.84221
| 2.9742
| 80.64
| -0.2496
| -0.055
| 0.1946
| 1,344.8745
| 0.159583
| -423.058873
| -423.05021
| -423.049266
| -423.092325
| 32.603
|
OC1CCCC(C=O)=C1
|
O=CC1=CC(O)CCC1
| false
|
CCC1CCCC(C)C1
|
C1=CCCCC1
| 126.155
| 34.0048
| 0.6565
| 2
| 1
|
105,893
| 2.55158
| 1.62363
| 1.18285
| 1.5896
| 78.98
| -0.2318
| 0.0628
| 0.2946
| 1,102.8642
| 0.170988
| -403.046223
| -403.037874
| -403.03693
| -403.079235
| 32.414
|
CC1C2C3CN2C13CO
|
CC1C2C3CN2C13CO
| true
|
CCC12C(C)C3C1CC32
|
C1C2C3CN2C13
| 125.171
| 32.9648
| -0.3188
| 2
| 1
|
103,836
| 2.5839
| 0.93863
| 0.88337
| 1.3264
| 89.7
| -0.2481
| 0.0737
| 0.3218
| 1,544.1282
| 0.226055
| -389.490107
| -389.478898
| -389.477954
| -389.526086
| 42.043
|
CCC1(O)CC1C(C)C
|
CCC1(O)CC1C(C)C
| true
|
CCC1(C)CC1C(C)C
|
C1CC1
| 128.215
| 38.1858
| 1.8034
| 1
| 1
|
23,733
| 5.87607
| 1.60403
| 1.26006
| 1.7159
| 53.31
| -0.256
| -0.0994
| 0.1566
| 825.7037
| 0.060185
| -458.594439
| -458.588582
| -458.587638
| -458.624703
| 21.573
|
FC1=COC(=O)C=N1
|
O=c1cnc(F)co1
| false
|
CC1CCC(C)CC1
|
O=c1cncco1
| 115.063
| 22.731
| 0.1739
| 3
| 0
|
25,119
| 3.39399
| 1.3962
| 1.03949
| 2.8656
| 69.44
| -0.2672
| -0.0846
| 0.1827
| 1,056.4855
| 0.091313
| -452.807409
| -452.800311
| -452.799367
| -452.839539
| 26.135
|
O=C1NC=NC(=O)C=C1
|
O=c1ccc(=O)[nH]cn1
| false
|
CC1CCCC(C)CC1
|
O=c1ccc(=O)[nH]cn1
| 124.099
| 31.1277
| -0.8699
| 3
| 1
|
10,473
| 3.2974
| 1.27364
| 0.99622
| 0.9147
| 81.26
| -0.227
| 0.0351
| 0.2621
| 1,200.9999
| 0.127562
| -309.397361
| -309.388319
| -309.387375
| -309.432264
| 32.09
|
CC#CC1(CC1)C#C
|
C#CC1(C#CC)CC1
| false
|
CCCC1(CC)CC1
|
C1CC1
| 104.152
| 33.95
| 1.4231
| 0
| 0
|
104,994
| 2.94923
| 1.1403
| 0.97975
| 2.7636
| 71.38
| -0.2787
| 0.0259
| 0.3046
| 1,237.5426
| 0.14607
| -439.074209
| -439.064773
| -439.063829
| -439.108765
| 34.279
|
CC(C#N)C1(CO)CO1
|
CC(C#N)C1(CO)CO1
| true
|
CCC(C)C1(CC)CC1
|
C1CO1
| 127.143
| 30.5458
| -0.09262
| 3
| 1
|
62,257
| 4.38974
| 0.60236
| 0.54618
| 2.5604
| 73.94
| -0.2589
| -0.0316
| 0.2274
| 1,938.3742
| 0.154141
| -460.168563
| -460.157794
| -460.15685
| -460.206448
| 35.6
|
CC(COCC=O)C=O
|
CC(C=O)COCC=O
| false
|
CCCCCC(C)CC
| 130.143
| 32.111
| 0.0369
| 3
| 0
|
|
20,529
| 5.04452
| 1.68033
| 1.27046
| 4.6246
| 59.77
| -0.2713
| -0.0617
| 0.2097
| 883.7574
| 0.096292
| -394.819561
| -394.812677
| -394.811732
| -394.851063
| 24.364
|
CC(=O)N1C=NN=C1
|
CC(=O)n1cnnc1
| false
|
CC(C)C1CCCC1
|
c1nnc[nH]1
| 111.104
| 26.3225
| -0.0618
| 4
| 0
|
124,186
| 5.11529
| 0.77862
| 0.68144
| 4.1891
| 74.39
| -0.2599
| -0.0379
| 0.222
| 1,577.2139
| 0.111022
| -416.763251
| -416.75444
| -416.753496
| -416.79914
| 29.915
|
CC#CCC1=CON=N1
|
CC#CCc1conn1
| false
|
CCCCC1CCCC1
|
c1conn1
| 122.127
| 31.452
| 0.6354
| 3
| 0
|
26,094
| 3.2037
| 1.21265
| 1.07812
| 2.5822
| 77.01
| -0.2192
| 0.0298
| 0.249
| 1,186.7511
| 0.159557
| -419.253411
| -419.244439
| -419.243494
| -419.286992
| 34.213
|
CC(C)(O)C1=CN=CN1
|
CC(C)(O)c1cnc[nH]1
| false
|
CC(C)(C)C1CCCC1
|
c1c[nH]cn1
| 126.159
| 33.8325
| 0.6371
| 2
| 2
|
42,931
| 2.65036
| 1.45378
| 1.16825
| 3.7767
| 69.58
| -0.2593
| -0.0113
| 0.2481
| 1,055.3753
| 0.11296
| -416.804301
| -416.79646
| -416.795516
| -416.837449
| 28.506
|
O=C1C2CC2N1CC#N
|
N#CCN1C(=O)C2CC21
| false
|
CCCC1C(C)C2CC12
|
O=C1NC2CC12
| 122.127
| 29.221
| -0.25932
| 2
| 0
|
104,261
| 2.18119
| 1.34067
| 1.12924
| 4.8957
| 79.99
| -0.2284
| 0.0161
| 0.2445
| 1,210.0951
| 0.170909
| -399.305822
| -399.296193
| -399.295249
| -399.34016
| 35.508
|
CNC1(C)CNC1C#N
|
CNC1(C)CNC1C#N
| true
|
CCC1CCC1(C)CC
|
C1CNC1
| 125.175
| 34.8684
| -0.54012
| 3
| 2
|
51,674
| 4.11386
| 0.98186
| 0.91676
| 3.8989
| 76.95
| -0.223
| 0.0227
| 0.2457
| 1,311.2334
| 0.160773
| -419.181454
| -419.173155
| -419.172211
| -419.215965
| 30.654
|
O=CNC1CN2CCC12
|
O=CNC1CN2CCC12
| true
|
CCCC1CC2CCC12
|
C1CN2CCC12
| 126.159
| 32.9657
| -0.8111
| 2
| 1
|
95,717
| 2.53696
| 1.29086
| 0.98904
| 2.9129
| 78.07
| -0.2379
| -0.0158
| 0.2221
| 1,244.4278
| 0.183908
| -424.256867
| -424.247926
| -424.246982
| -424.2907
| 34.025
|
OC1CCCC(=O)CC1
|
O=C1CCCC(O)CC1
| false
|
CC1CCCC(C)CC1
|
O=C1CCCCCC1
| 128.171
| 34.0988
| 0.8805
| 2
| 1
|
71,115
| 2.92226
| 1.86203
| 1.59517
| 1.3981
| 81.94
| -0.2238
| 0.014
| 0.2378
| 937.1186
| 0.174196
| -366.020806
| -366.013881
| -366.012937
| -366.051399
| 29.84
|
CC12CC3C(C=C1)N3C2
|
CC12C=CC3C(C1)N3C2
| false
|
CC12CCC3C(C1)C3C2
|
C1=CC2C3CC1CN23
| 121.183
| 36.146
| 1.019
| 1
| 0
|
54,265
| 2.36125
| 1.42451
| 1.34982
| 2.7865
| 74.29
| -0.2276
| 0.0363
| 0.2639
| 1,099.2805
| 0.171231
| -440.339632
| -440.330395
| -440.329451
| -440.373825
| 34.792
|
CC1(CCCO1)C(N)=O
|
CC1(C(N)=O)CCCO1
| false
|
CC(C)C1(C)CCCC1
|
C1CCOC1
| 129.159
| 32.7854
| 0.0408
| 2
| 1
|
97,848
| 2.87119
| 0.82412
| 0.76681
| 2.4112
| 80.87
| -0.2496
| 0.0229
| 0.2725
| 1,573.5087
| 0.158233
| -422.977349
| -422.967603
| -422.966659
| -423.013842
| 34.963
|
OCC#CC1CCC1O
|
OCC#CC1CCC1O
| true
|
CCCCC1CCC1C
|
C1CCC1
| 126.155
| 33.5926
| -0.247
| 2
| 2
|
30,443
| 3.81551
| 1.2157
| 0.93256
| 1.8743
| 78.18
| -0.2422
| -0.0681
| 0.1741
| 1,236.3382
| 0.123959
| -434.105559
| -434.09693
| -434.095986
| -434.139557
| 30.178
|
CN=C1OC(C)=NC=N1
|
CN=c1ncnc(C)o1
| false
|
CCC1CCCC(C)C1
|
N=c1ncnco1
| 125.131
| 30.522
| -0.09148
| 4
| 0
|
73,401
| 2.63349
| 2.0013
| 1.49822
| 1.5955
| 73.54
| -0.2196
| 0.0749
| 0.2945
| 934.8124
| 0.161238
| -423.004544
| -422.99747
| -422.996526
| -423.035567
| 29.036
|
CC12COC3C1COC23
|
CC12COC3C1COC32
| false
|
CC12CCC3C1CCC32
|
C1OC2C3COC2C13
| 126.155
| 31.077
| 0.4201
| 2
| 0
|
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