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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
17,822
| 3.94815
| 1.60461
| 1.37922
| 1.6129
| 68.02
| -0.2479
| 0.075
| 0.3229
| 958.9999
| 0.153285
| -384.900161
| -384.892162
| -384.891217
| -384.93318
| 28.865
|
CC1OC1C1CCO1
|
CC1OC1C1CCO1
| true
|
CC1CC1C1CCC1
|
C1CC(C2CO2)O1
| 114.144
| 28.692
| 0.5626
| 2
| 0
|
35,940
| 2.52242
| 1.55372
| 1.3253
| 2.6105
| 65.96
| -0.2675
| -0.0083
| 0.2593
| 992.1592
| 0.114191
| -453.946042
| -453.938364
| -453.93742
| -453.978651
| 27.895
|
N#CC1CN=COCO1
|
N#CC1CN=COCO1
| true
|
CCC1CCCCCC1
|
C1=NCCOCO1
| 126.115
| 29.797
| -0.08882
| 4
| 0
|
59,396
| 2.86461
| 0.95751
| 0.94066
| 4.372
| 80.71
| -0.2909
| 0.0079
| 0.2988
| 1,397.8539
| 0.167867
| -403.155412
| -403.145114
| -403.14417
| -403.190732
| 37.1
|
CC(C)C1OC1(C)C#N
|
CC(C)C1OC1(C)C#N
| true
|
CCC1(C)CC1C(C)C
|
C1CO1
| 125.171
| 33.729
| 1.32348
| 2
| 0
|
51,330
| 4.05931
| 1.15512
| 1.06115
| 3.7448
| 75.25
| -0.2328
| -0.0191
| 0.2137
| 1,152.1538
| 0.147771
| -401.872531
| -401.864897
| -401.863953
| -401.90573
| 29.036
|
O=CCC1C2C3CN1C23
|
O=CCC1C2C3CN1C32
| false
|
CCCC1C2CC3C1C23
|
C1C2C3CN1C23
| 123.155
| 31.943
| -0.1122
| 2
| 0
|
67,599
| 2.66687
| 1.86111
| 1.76521
| 1.3492
| 76.48
| -0.2342
| 0.0834
| 0.3176
| 901.733
| 0.162596
| -385.889713
| -385.883115
| -385.882171
| -385.920102
| 28.644
|
OC12C3CC4C(CC13)C24
|
OC12C3CC4C(CC31)C42
| false
|
CC12C3CC4C(CC31)C42
|
C1C2C3CC4C1C4C23
| 122.167
| 31.6338
| 0.6331
| 1
| 1
|
108,106
| 3.36146
| 1.38683
| 1.35626
| 1.1057
| 80.92
| -0.2331
| 0.0899
| 0.323
| 1,071.3781
| 0.185043
| -387.09215
| -387.084576
| -387.083631
| -387.124034
| 30.885
|
COC12CC3CC1C2C3
|
COC12CC3CC1C2C3
| true
|
CCC12CC3CC1C2C3
|
C1C2CC3C1C3C2
| 124.183
| 34.061
| 1.4313
| 1
| 0
|
117,656
| 2.52818
| 0.9003
| 0.81027
| 1.4141
| 92.15
| -0.2579
| 0.0699
| 0.3278
| 1,641.5366
| 0.249132
| -390.704812
| -390.692816
| -390.691872
| -390.741473
| 45.015
|
CCCC(C)(C)C(C)O
|
CCCC(C)(C)C(C)O
| true
|
CCCC(C)(C)C(C)C
| 130.231
| 40.3698
| 2.1935
| 1
| 1
|
|
119
| 20.50649
| 2.07478
| 1.95249
| 0.078
| 53.93
| -0.2401
| 0.0631
| 0.3033
| 652.4812
| 0.112761
| -195.196751
| -195.18988
| -195.188936
| -195.228146
| 22.115
|
CCC#CC
|
CC#CCC
| false
|
CCCCC
| 68.119
| 23.741
| 1.4197
| 0
| 0
|
|
128,016
| 2.72108
| 1.60542
| 1.01882
| 0.7747
| 68.82
| -0.2803
| -0.0689
| 0.2113
| 1,081.5411
| 0.085915
| -485.957745
| -485.949385
| -485.94844
| -485.992333
| 28.594
|
CN=C1ON=NOC1=N
|
CN=c1onnoc1=N
| false
|
CCC1CCCCC1C
|
N=c1onnoc1=N
| 128.091
| 23.9057
| -1.32743
| 6
| 1
|
13,073
| 3.78901
| 1.2384
| 1.0371
| 2.1914
| 70.14
| -0.2405
| 0.0301
| 0.2706
| 1,161.3163
| 0.128189
| -383.683571
| -383.67451
| -383.673566
| -383.719233
| 30.368
|
CC#CC1OCC1O
|
CC#CC1OCC1O
| true
|
CCCC1CCC1C
|
C1COC1
| 112.128
| 29.1968
| -0.2306
| 2
| 1
|
47,243
| 2.34892
| 1.68934
| 1.10102
| 2.7773
| 83.46
| -0.2151
| -0.0267
| 0.1883
| 1,105.021
| 0.150502
| -401.992425
| -401.984603
| -401.983659
| -402.024895
| 30.291
|
O=C1CCC=CC=CN1
|
O=C1CCC=CC=CN1
| true
|
CC1CCCCCCC1
|
O=C1CCC=CC=CN1
| 123.155
| 35.6567
| 0.9663
| 1
| 1
|
89,573
| 4.21772
| 1.07261
| 1.00174
| 1.5707
| 85.03
| -0.2347
| 0.0163
| 0.251
| 1,287.1291
| 0.18307
| -387.098071
| -387.089598
| -387.088654
| -387.131552
| 32.843
|
CC1CC2(CCC=C2)O1
|
CC1CC2(C=CCC2)O1
| false
|
CC1CC2(CCCC2)C1
|
C1=CC2(CC1)CCO2
| 124.183
| 36.269
| 1.884
| 1
| 0
|
132,211
| 1.89508
| 1.82523
| 0.93162
| 4.9643
| 70.82
| -0.2052
| -0.0063
| 0.1988
| 1,138.8353
| 0.101361
| -478.000132
| -477.992546
| -477.991602
| -478.032103
| 29.304
|
OC1=CC(=N)C=C(F)N1
|
N=c1cc(O)[nH]c(F)c1
| false
|
CC1CC(C)CC(C)C1
|
N=c1cc[nH]cc1
| 128.106
| 28.2702
| 0.33887
| 2
| 3
|
110,196
| 2.96363
| 1.1286
| 0.90738
| 2.6302
| 67.83
| -0.2696
| -0.0467
| 0.2228
| 1,252.5419
| 0.12292
| -475.016112
| -475.00741
| -475.006466
| -475.050336
| 30.761
|
OCC1C(OC1=N)C=O
|
N=C1OC(C=O)C1CO
| false
|
CCC1CC(C)C1CC
|
N=C1CCO1
| 129.115
| 29.2395
| -0.83013
| 4
| 2
|
126,624
| 3.15414
| 1.0762
| 0.85785
| 2.6524
| 78.35
| -0.2133
| 0.0411
| 0.2545
| 1,381.1794
| 0.159947
| -419.232911
| -419.223682
| -419.222737
| -419.268361
| 33.299
|
CCCN1N=CC=C1O
|
CCCn1nccc1O
| false
|
CCCC1CCCC1C
|
c1cn[nH]c1
| 126.159
| 34.1828
| 0.9987
| 3
| 1
|
107,329
| 2.6291
| 1.53011
| 1.19242
| 2.4649
| 78.91
| -0.232
| 0.0026
| 0.2346
| 1,112.2081
| 0.171717
| -403.132115
| -403.123567
| -403.122623
| -403.165075
| 33.387
|
CCC12NC1C=CC2O
|
CCC12NC1C=CC2O
| true
|
CCC12CC1CCC2C
|
C1=CC2NC2C1
| 125.171
| 35.0925
| 0.0377
| 2
| 2
|
14,391
| 4.04368
| 1.86338
| 1.57991
| 1.665
| 74.79
| -0.2166
| 0.0645
| 0.2812
| 884.0899
| 0.165248
| -327.829445
| -327.821944
| -327.820999
| -327.860581
| 30.08
|
CC1(C)C2C3CN3C12
|
CC1(C)C2C3CN3C21
| false
|
CC1(C)C2C3CC3C21
|
C1C2C1N1CC21
| 109.172
| 31.553
| 0.7088
| 1
| 0
|
108,580
| 2.43089
| 1.33557
| 1.1637
| 1.5667
| 85.21
| -0.2418
| 0.0811
| 0.3229
| 1,229.4306
| 0.206262
| -388.292771
| -388.283427
| -388.282482
| -388.326597
| 35.67
|
CCC12COCC1C2C
|
CCC12COCC1C2C
| true
|
CCC12CCCC1C2C
|
C1OCC2CC12
| 126.199
| 36.197
| 1.6789
| 1
| 0
|
4,774
| 5.84834
| 1.21695
| 1.08105
| 1.4957
| 72.19
| -0.1873
| 0.0318
| 0.219
| 1,120.7969
| 0.142881
| -363.893707
| -363.88558
| -363.884636
| -363.926441
| 30.085
|
CCC1=CC(N)=CO1
|
CCc1cc(N)co1
| false
|
CCC1CCC(C)C1
|
c1ccoc1
| 111.144
| 32.4984
| 1.4242
| 2
| 1
|
7,295
| 3.73738
| 1.30869
| 1.09499
| 3.3925
| 71.91
| -0.2432
| 0.0256
| 0.2688
| 1,110.3775
| 0.139334
| -363.855986
| -363.846488
| -363.845544
| -363.890959
| 32.932
|
CN(CC#C)C(C)=O
|
C#CCN(C)C(C)=O
| false
|
CCCC(C)C(C)C
| 111.144
| 32.144
| 0.0979
| 1
| 0
|
|
50,717
| 2.78631
| 1.30031
| 0.9986
| 3.9901
| 82.14
| -0.2383
| 0.0068
| 0.2451
| 1,224.3845
| 0.173338
| -403.184184
| -403.175805
| -403.174861
| -403.217869
| 31.694
|
O=CN1CCCC=CC1
|
O=CN1CC=CCCC1
| false
|
CCC1CCCCCC1
|
C1=CCNCCC1
| 125.171
| 36.011
| 0.7948
| 1
| 0
|
133,777
| 3.11992
| 0.99539
| 0.91929
| 2.8914
| 61.92
| -0.2683
| 0.0603
| 0.3286
| 1,306.0487
| 0.132034
| -549.496316
| -549.487278
| -549.486333
| -549.531296
| 32.458
|
CCC1NC1C(F)(F)F
|
CCC1NC1C(F)(F)F
| true
|
CCC1CC1C(C)(C)C
|
C1CN1
| 139.12
| 27.0577
| 1.2991
| 1
| 1
|
99,919
| 2.15326
| 1.35129
| 1.12919
| 3.8205
| 71.58
| -0.2573
| 0.022
| 0.2794
| 1,169.6688
| 0.147646
| -435.232238
| -435.222636
| -435.221692
| -435.266767
| 34.981
|
NCC(N)(C#N)C1CO1
|
N#CC(N)(CN)C1CO1
| false
|
CCC(C)(CC)C1CC1
|
C1CO1
| 127.147
| 31.3258
| -1.43502
| 4
| 2
|
112,187
| 2.60004
| 1.23451
| 1.02914
| 2.2191
| 72.75
| -0.2409
| -0.0312
| 0.2097
| 1,234.2432
| 0.155014
| -460.157151
| -460.146919
| -460.145975
| -460.192646
| 36.353
|
COC1CC(=O)C1(C)O
|
COC1CC(=O)C1(C)O
| true
|
CCC1CC(C)C1(C)C
|
O=C1CCC1
| 130.143
| 31.0448
| -0.2748
| 3
| 1
|
128,847
| 5.77143
| 0.6798
| 0.6515
| 3.1756
| 74.85
| -0.2588
| -0.0097
| 0.2491
| 1,714.6611
| 0.147285
| -439.069548
| -439.060653
| -439.059709
| -439.104723
| 31.073
|
COCCC1=NOC=C1
|
COCCc1ccon1
| false
|
CCCCC1CCCC1
|
c1cnoc1
| 127.143
| 32.083
| 0.8635
| 3
| 0
|
42,389
| 4.97235
| 0.74822
| 0.7259
| 2.4246
| 84.34
| -0.2395
| -0.0069
| 0.2326
| 1,653.7813
| 0.181699
| -387.087743
| -387.078387
| -387.077442
| -387.123307
| 34.396
|
O=C(CC1CC1)C1CC1
|
O=C(CC1CC1)C1CC1
| true
|
CC(CC1CC1)C1CC1
|
O=C(CC1CC1)C1CC1
| 124.183
| 35.072
| 1.7656
| 1
| 0
|
53,667
| 4.60879
| 0.55398
| 0.52044
| 1.8201
| 89.02
| -0.2418
| 0.0626
| 0.3045
| 2,167.3488
| 0.179495
| -387.055925
| -387.04497
| -387.044026
| -387.09488
| 37.448
|
CC#CCCC1OC1C
|
CC#CCCC1OC1C
| true
|
CCCCCC1CC1C
|
C1CO1
| 124.183
| 37.019
| 1.5772
| 1
| 0
|
78,043
| 2.75055
| 1.24274
| 1.10417
| 3.3034
| 84.19
| -0.2329
| -0.0077
| 0.2252
| 1,237.0394
| 0.180616
| -387.09452
| -387.085066
| -387.084121
| -387.128147
| 36.048
|
CC1C2C(C1=O)C2(C)C
|
CC1C(=O)C2C1C2(C)C
| false
|
CC1C(C)C2C1C2(C)C
|
O=C1CC2CC12
| 124.183
| 34.932
| 1.4774
| 1
| 0
|
94,694
| 2.94897
| 1.41291
| 1.27577
| 1.5851
| 84.49
| -0.2329
| 0.0799
| 0.3128
| 1,140.5864
| 0.207071
| -388.302447
| -388.293884
| -388.29294
| -388.334859
| 34.761
|
CC1CCC2(C)CC1O2
|
CC1CCC2(C)CC1O2
| true
|
CC1CCC2(C)CC1C2
|
C1CC2CC(C1)O2
| 126.199
| 36.293
| 1.9639
| 1
| 0
|
92,862
| 2.90803
| 1.53544
| 1.16202
| 1.8589
| 76.67
| -0.2416
| 0.0069
| 0.2485
| 1,077.2865
| 0.161415
| -423.02978
| -423.022116
| -423.021172
| -423.061924
| 30.19
|
OC1CC=C2COCC12
|
OC1CC=C2COCC21
| false
|
CC1CCC2CCCC12
|
C1=C2COCC2CC1
| 126.155
| 33.0158
| 0.3238
| 2
| 1
|
54,027
| 2.11228
| 1.29019
| 0.93508
| 1.8778
| 77.04
| -0.2489
| -0.0499
| 0.199
| 1,310.3276
| 0.155871
| -423.041178
| -423.03125
| -423.030306
| -423.077162
| 34.818
|
CC(=O)C(C=O)C1CC1
|
CC(=O)C(C=O)C1CC1
| true
|
CCC(C(C)C)C1CC1
|
C1CC1
| 126.155
| 32.959
| 0.8005
| 2
| 0
|
53,116
| 2.03067
| 1.2342
| 0.87369
| 1.811
| 87.62
| -0.2422
| 0.0464
| 0.2886
| 1,421.7138
| 0.180672
| -387.063926
| -387.053597
| -387.052653
| -387.100153
| 37.292
|
CC#CC1C(C)CC1O
|
CC#CC1C(C)CC1O
| true
|
CCCC1C(C)CC1C
|
C1CCC1
| 124.183
| 36.7278
| 1.0266
| 1
| 1
|
130,537
| 3.89331
| 1.34102
| 0.99745
| 1.4009
| 79.86
| -0.2237
| -0.1104
| 0.1133
| 1,065.5592
| 0.076953
| -431.659322
| -431.651941
| -431.650997
| -431.69146
| 26.736
|
O1N=NC=C2N=CC=C12
|
c1cc2onncc-2n1
| false
|
C1CCC2CCCC2C1
|
c1cc2onncc-2n1
| 121.099
| 28.715
| 0.5694
| 4
| 0
|
107,633
| 2.09585
| 1.5813
| 1.23194
| 1.2299
| 84.78
| -0.2362
| 0.0825
| 0.3187
| 1,178.3193
| 0.206047
| -388.288122
| -388.278855
| -388.277911
| -388.321821
| 35.833
|
COC12CC1CCC2C
|
COC12CC1CCC2C
| true
|
CCC12CC1CCC2C
|
C1CC2CC2C1
| 126.199
| 36.245
| 1.8214
| 1
| 0
|
76,790
| 1.94279
| 1.87786
| 1.20258
| 2.0282
| 77.88
| -0.2535
| 0.0633
| 0.3168
| 1,122.9586
| 0.18094
| -424.198428
| -424.18897
| -424.188026
| -424.232205
| 35.99
|
CC1C(C)C2(CO2)C1O
|
CC1C(C)C2(CO2)C1O
| true
|
CC1C(C)C2(CC2)C1C
|
C1CC2(C1)CO2
| 128.171
| 33.0178
| 0.4021
| 2
| 1
|
30,631
| 4.54025
| 0.97017
| 0.80338
| 3.6699
| 68.9
| -0.244
| -0.0414
| 0.2026
| 1,329.7407
| 0.112046
| -457.793056
| -457.78474
| -457.783796
| -457.82696
| 29.454
|
OCC(=O)C1=COC=C1
|
O=C(CO)c1ccoc1
| false
|
CCC(C)C1CCCC1
|
c1ccoc1
| 126.111
| 30.1243
| 0.4546
| 3
| 1
|
103,675
| 4.07845
| 0.87543
| 0.83731
| 2.7932
| 78.7
| -0.2484
| 0.05
| 0.2984
| 1,414.4413
| 0.156934
| -422.977315
| -422.967799
| -422.966855
| -423.011469
| 36.223
|
OCC1(O)CC(C1)C#C
|
C#CC1CC(O)(CO)C1
| false
|
CCC1CC(C)(CC)C1
|
C1CCC1
| 126.155
| 33.5926
| -0.247
| 2
| 2
|
79,125
| 4.027
| 1.35253
| 1.15238
| 3.1356
| 68.94
| -0.2245
| -0.0178
| 0.2068
| 1,033.9745
| 0.125251
| -437.831006
| -437.824102
| -437.823158
| -437.862193
| 27.609
|
OC1C2C3C1N2CC3=O
|
O=C1CN2C3C(O)C2C13
| false
|
CC1CC2C3C(C)C2C13
|
O=C1CN2C3CC2C13
| 125.127
| 28.7858
| -1.3874
| 3
| 1
|
121,240
| 2.60745
| 0.97066
| 0.78327
| 1.3759
| 84.13
| -0.2361
| 0.0794
| 0.3155
| 1,583.6095
| 0.203574
| -425.395851
| -425.385392
| -425.384448
| -425.432181
| 37.286
|
CCOC1CCC1OC
|
CCOC1CCC1OC
| true
|
CCCC1CCC1CC
|
C1CCC1
| 130.187
| 35.445
| 1.2003
| 2
| 0
|
124,541
| 2.40089
| 1.30209
| 1.04061
| 2.0611
| 84.95
| -0.2281
| 0.0291
| 0.2572
| 1,277.4862
| 0.182894
| -383.310556
| -383.300753
| -383.299809
| -383.346474
| 35.784
|
CC(C)C1=NNC=C1C
|
Cc1c[nH]nc1C(C)C
| false
|
CC(C)C1CCCC1C
|
c1cn[nH]c1
| 124.187
| 37.4137
| 1.84152
| 1
| 1
|
128,230
| 2.19618
| 1.5985
| 0.93325
| 6.3389
| 76.04
| -0.212
| -0.0235
| 0.1885
| 1,187.005
| 0.114884
| -413.01401
| -413.005748
| -413.004804
| -413.047173
| 29.934
|
CNC1=CNN=C1C#N
|
CNc1c[nH]nc1C#N
| false
|
CCC1CCCC1CC
|
c1cn[nH]c1
| 122.131
| 32.8494
| 0.32308
| 3
| 2
|
25,410
| 2.88506
| 1.56974
| 1.01661
| 4.2492
| 68.01
| -0.2601
| -0.119
| 0.1411
| 1,047.9845
| 0.077178
| -472.664475
| -472.657272
| -472.656328
| -472.696813
| 25.66
|
O=CC1=NC=COC1=O
|
O=Cc1nccoc1=O
| false
|
CCC1CCCCC1C
|
O=c1cncco1
| 125.083
| 28.1605
| -0.1527
| 4
| 0
|
50,769
| 2.94006
| 1.21518
| 0.95198
| 3.95
| 72.81
| -0.2502
| -0.0254
| 0.2248
| 1,248.6439
| 0.159175
| -460.165269
| -460.156603
| -460.155658
| -460.199227
| 31.693
|
O=CC1OCCCCO1
|
O=CC1OCCCCO1
| true
|
CCC1CCCCCC1
|
C1CCOCOC1
| 130.143
| 30.99
| 0.3384
| 3
| 0
|
28,521
| 3.17431
| 1.40293
| 0.97403
| 1.5545
| 73.63
| -0.1863
| -0.0063
| 0.1799
| 1,128.5115
| 0.114808
| -454.024527
| -454.016818
| -454.015874
| -454.056288
| 30.517
|
NC1=CC=C(O)N=C1O
|
Nc1ccc(O)nc1O
| false
|
CC1CCC(C)C(C)C1
|
c1ccncc1
| 126.115
| 31.979
| 0.075
| 4
| 3
|
79,524
| 3.22259
| 1.55654
| 1.29349
| 2.4157
| 66.51
| -0.2309
| 0.0504
| 0.2813
| 977.9036
| 0.13685
| -458.890243
| -458.882999
| -458.882055
| -458.921966
| 28.871
|
OC1C2C3OC2C3C1O
|
OC1C(O)C2C3OC2C13
| false
|
CC1C(C)C2C3CC2C13
|
C1CC2C3OC2C13
| 128.127
| 27.6546
| -1.2648
| 3
| 2
|
103,588
| 2.92946
| 1.30603
| 1.16774
| 3.9864
| 70.68
| -0.2701
| -0.0494
| 0.2207
| 1,118.7042
| 0.134327
| -459.007936
| -458.999287
| -458.998343
| -459.041262
| 31.977
|
COC1(C)OC(=O)C=C1
|
COC1(C)C=CC(=O)O1
| false
|
CCC1(C)CCC(C)C1
|
O=C1C=CCO1
| 128.127
| 30.646
| 0.462
| 3
| 0
|
46,916
| 3.30426
| 1.3986
| 1.0859
| 4.6281
| 72.32
| -0.2389
| 0.018
| 0.2569
| 1,102.6159
| 0.150093
| -439.092301
| -439.084724
| -439.08378
| -439.12453
| 29.689
|
O=C1CNC2CC2CO1
|
O=C1CNC2CC2CO1
| true
|
CC1CCC2CC2CC1
|
O=C1CNC2CC2CO1
| 127.143
| 30.8567
| -0.4787
| 3
| 1
|
67,401
| 2.70566
| 1.52955
| 1.28103
| 4.5896
| 81.85
| -0.2581
| 0.0232
| 0.2813
| 1,052.4656
| 0.148741
| -364.790526
| -364.78272
| -364.781776
| -364.822644
| 30.377
|
CC12C3CC1CC23C#N
|
CC12C3CC1C2(C#N)C3
| false
|
CCC12CC3CC1C32C
|
C1C2CC3C1C23
| 119.167
| 32.367
| 1.55608
| 1
| 0
|
69,447
| 2.83211
| 1.25734
| 1.19364
| 5.1838
| 75.25
| -0.2695
| 0.035
| 0.3045
| 1,118.6392
| 0.148844
| -401.962717
| -401.954639
| -401.953695
| -401.995235
| 31.503
|
OC12CC1C(CC2)C#N
|
N#CC1CCC2(O)CC12
| false
|
CCC1CCC2(C)CC12
|
C1CC2CC2C1
| 123.155
| 31.3938
| 0.67098
| 2
| 1
|
15,184
| 8.30187
| 0.66821
| 0.65381
| 0.9898
| 80.16
| -0.2417
| 0.0913
| 0.333
| 1,805.219
| 0.198654
| -350.187981
| -350.178249
| -350.177305
| -350.223666
| 34.496
|
CCCCOC1CC1
|
CCCCOC1CC1
| true
|
CCCCCC1CC1
|
C1CC1
| 114.188
| 33.882
| 1.9655
| 1
| 0
|
130,696
| 3.29546
| 1.81034
| 1.17709
| 5.6068
| 69.19
| -0.255
| -0.0186
| 0.2364
| 956.8107
| 0.104757
| -432.927753
| -432.920924
| -432.91998
| -432.959892
| 25.206
|
O=C1NCC2=CC=NN12
|
O=C1NCc2ccnn21
| false
|
CC1CCC2CCCC12
|
O=C1NCc2ccnn21
| 123.115
| 29.8607
| -0.0456
| 3
| 1
|
53,766
| 5.21285
| 0.54304
| 0.51945
| 2.601
| 74.68
| -0.2573
| -0.028
| 0.2292
| 2,019.2748
| 0.111171
| -453.967412
| -453.957317
| -453.956373
| -454.005369
| 33.352
|
NC(=O)C#CCNC=O
|
NC(=O)C#CCNC=O
| true
|
CCCCCCC(C)C
| 126.115
| 31.0371
| -1.7789
| 2
| 2
|
|
46,791
| 2.78165
| 1.62453
| 1.27344
| 4.4256
| 74.63
| -0.2581
| 0.0085
| 0.2666
| 1,031.2807
| 0.16177
| -423.054308
| -423.046969
| -423.046025
| -423.086128
| 29.444
|
O=C1CCC2CC(C2)O1
|
O=C1CCC2CC(C2)O1
| true
|
CC1CCC2CC(C1)C2
|
O=C1CCC2CC(C2)O1
| 126.155
| 31.838
| 1.102
| 2
| 0
|
124,744
| 2.48847
| 1.40071
| 0.95031
| 3.4229
| 77.54
| -0.2268
| 0.0237
| 0.2505
| 1,240.0188
| 0.159572
| -419.233421
| -419.224005
| -419.22306
| -419.268977
| 34.278
|
CC(O)C1=C(C)NN=C1
|
Cc1[nH]ncc1C(C)O
| false
|
CC(C)C1CCCC1C
|
c1cn[nH]c1
| 126.159
| 33.9585
| 0.77142
| 2
| 2
|
8,459
| 3.94353
| 1.77184
| 1.58523
| 0.6886
| 70.47
| -0.2257
| 0.0683
| 0.294
| 887.0205
| 0.167128
| -365.030785
| -365.0236
| -365.022656
| -365.061545
| 29.412
|
CC1CC2(O)CN1C2
|
CC1CC2(O)CN1C2
| true
|
CC1CC2(C)CC1C2
|
C1CN2CC1C2
| 113.16
| 30.6018
| -0.1747
| 2
| 1
|
129,586
| 3.7558
| 1.29752
| 1.04922
| 2.0281
| 66.97
| -0.2661
| -0.0716
| 0.1945
| 1,096.8548
| 0.112747
| -450.05151
| -450.043808
| -450.042864
| -450.084897
| 28.592
|
NC1(CC1)C1=NON=N1
|
NC1(c2nnon2)CC1
| false
|
CC1(C2CCCC2)CC1
|
C1CC1c1nnon1
| 126.119
| 27.1924
| -0.5876
| 5
| 1
|
77,304
| 3.40672
| 0.96319
| 0.81643
| 1.7227
| 67.6
| -0.2571
| -0.0317
| 0.2254
| 1,354.4838
| 0.121957
| -475.018984
| -475.009793
| -475.008849
| -475.054396
| 31.641
|
OC1C(CC=O)OC1=N
|
N=C1OC(CC=O)C1O
| false
|
CCCC1CC(C)C1C
|
N=C1CCO1
| 129.115
| 29.2875
| -0.68763
| 4
| 2
|
121,396
| 4.08948
| 0.81766
| 0.71847
| 0.2443
| 83.08
| -0.2322
| 0.0921
| 0.3243
| 1,652.3501
| 0.206439
| -425.433217
| -425.423785
| -425.422841
| -425.467913
| 35.287
|
CCCC1COCCO1
|
CCCC1COCCO1
| true
|
CCCC1CCCCC1
|
C1COCCO1
| 130.187
| 35.467
| 1.2019
| 2
| 0
|
128,062
| 4.56985
| 1.06498
| 0.8686
| 2.1754
| 69.48
| -0.2292
| -0.0503
| 0.1788
| 1,268.5854
| 0.113756
| -450.130554
| -450.122095
| -450.121151
| -450.164637
| 29.18
|
CNC(=N)C1=NOC=N1
|
CNC(=N)c1ncon1
| false
|
CCC(C)C1CCCC1
|
c1ncon1
| 126.119
| 30.1864
| -0.38563
| 4
| 2
|
17,106
| 4.93291
| 1.42808
| 1.34315
| 1.5242
| 73.39
| -0.2109
| 0.0265
| 0.2374
| 975.4394
| 0.155054
| -347.763645
| -347.756437
| -347.755493
| -347.795266
| 27.93
|
OCC1=CC2CC1C2
|
OCC1=CC2CC1C2
| true
|
CCC1CC2CC1C2
|
C1=CC2CC1C2
| 110.156
| 31.3828
| 0.9449
| 1
| 1
|
26,988
| 3.43656
| 1.30793
| 0.96854
| 3.0623
| 71.38
| -0.1941
| 0.0231
| 0.2172
| 1,137.7474
| 0.113611
| -416.858335
| -416.85017
| -416.849226
| -416.891639
| 30.353
|
OC1=C(CC#N)C=CN1
|
N#CCc1cc[nH]c1O
| false
|
CCCC1CCCC1C
|
c1cc[nH]c1
| 122.127
| 31.7745
| 0.78638
| 2
| 2
|
123,555
| 3.97069
| 1.54792
| 1.21985
| 3.5765
| 73.66
| -0.2324
| -0.0075
| 0.225
| 985.9469
| 0.127659
| -400.732375
| -400.726116
| -400.725172
| -400.762907
| 25.586
|
C1C2CC3=C(C=NO3)C12
|
c1noc2c1C1CC1C2
| false
|
C1CC2CC3CC3C2C1
|
c1noc2c1C1CC1C2
| 121.139
| 31.055
| 1.3342
| 2
| 0
|
20,073
| 4.45108
| 1.58274
| 1.45337
| 2.5848
| 63.42
| -0.2458
| 0.0709
| 0.3167
| 903.9672
| 0.144277
| -400.961812
| -400.954616
| -400.953672
| -400.993965
| 26.289
|
C1NC1C1COCO1
|
C1OCC(C2CN2)O1
| false
|
C1CCC(C2CC2)C1
|
C1OCC(C2CN2)O1
| 115.132
| 27.4827
| -0.6689
| 3
| 1
|
52,708
| 3.33154
| 0.64889
| 0.61367
| 3.1355
| 84.9
| -0.2442
| 0.0404
| 0.2846
| 1,932.0193
| 0.178515
| -424.201626
| -424.190009
| -424.189065
| -424.240108
| 40.395
|
CC#CC(O)CC(C)O
|
CC#CC(O)CC(C)O
| true
|
CCCC(C)CC(C)C
| 128.171
| 35.7546
| 0.1415
| 2
| 2
|
|
118,998
| 3.20409
| 0.86966
| 0.85932
| 1.4798
| 88.28
| -0.2445
| 0.0766
| 0.3211
| 1,553.1567
| 0.229054
| -389.507031
| -389.496757
| -389.495813
| -389.543142
| 38.171
|
CCCC1(C)CCOC1
|
CCCC1(C)CCOC1
| true
|
CCCC1(C)CCCC1
|
C1CCOC1
| 128.215
| 38.451
| 2.2131
| 1
| 0
|
125,024
| 3.22802
| 1.34626
| 0.95691
| 3.1762
| 72.54
| -0.219
| -0.0677
| 0.1513
| 1,160.6767
| 0.112129
| -453.955363
| -453.946841
| -453.945897
| -453.988694
| 30.6
|
CC1=C(N)C(C=O)=NO1
|
Cc1onc(C=O)c1N
| false
|
CCC1CCC(C)C1C
|
c1cnoc1
| 126.115
| 31.0399
| 0.37772
| 4
| 1
|
38,264
| 3.07037
| 1.78552
| 1.43436
| 0.3052
| 74.81
| -0.2351
| 0.098
| 0.3331
| 954.2039
| 0.162184
| -422.964083
| -422.95749
| -422.956546
| -422.994658
| 28.095
|
C1C2CC11OCCOC21
|
C1COC23CC(C2)C3O1
| false
|
C1CCC23CC(C2)C3C1
|
C1COC23CC(C2)C3O1
| 126.155
| 31.147
| 0.5642
| 2
| 0
|
66,926
| 2.26054
| 1.97741
| 1.54832
| 1.986
| 66.54
| -0.2245
| 0.0576
| 0.2821
| 927.9765
| 0.133759
| -458.883481
| -458.875383
| -458.874439
| -458.915355
| 32.229
|
CC1(O)C2OC3C2C13O
|
CC1(O)C2OC3C2C31O
| false
|
CC1(C)C2CC3C2C31C
|
C1C2OC3C1C23
| 128.127
| 27.7246
| -1.1207
| 3
| 2
|
5,744
| 4.67824
| 1.82861
| 1.41306
| 2.2364
| 75.73
| -0.1943
| 0.0549
| 0.2493
| 895.5697
| 0.144192
| -326.735993
| -326.729042
| -326.728098
| -326.767288
| 26.81
|
CC1CC2=CC=CN12
|
CC1Cc2cccn21
| false
|
CC1CC2CCCC12
|
c1cc2n(c1)CC2
| 107.156
| 32.847
| 1.6052
| 1
| 0
|
89,754
| 2.45585
| 1.53684
| 1.13776
| 1.2483
| 79.49
| -0.2391
| 0.0699
| 0.309
| 1,134.3003
| 0.170969
| -403.091166
| -403.082611
| -403.081667
| -403.12417
| 33.589
|
OC1CC2(CC2)C11CN1
|
OC1CC2(CC2)C12CN2
| false
|
CC1CC2(CC2)C12CC2
|
C1CC12CCC21CN1
| 125.171
| 33.0245
| -0.1268
| 2
| 2
|
15,984
| 3.28768
| 1.49418
| 1.17636
| 0.1384
| 82.42
| -0.2597
| 0.09
| 0.3496
| 1,125.819
| 0.200251
| -313.052685
| -313.044058
| -313.043113
| -313.085816
| 33.003
|
CCC1CCC11CC1
|
CCC1CCC12CC2
| false
|
CCC1CCC12CC2
|
C1CC2(C1)CC2
| 110.2
| 34.682
| 2.5866
| 0
| 0
|
89,620
| 3.70133
| 1.19072
| 0.99687
| 2.9274
| 73.34
| -0.2392
| 0.0192
| 0.2583
| 1,205.5963
| 0.146674
| -439.088119
| -439.079234
| -439.078289
| -439.121617
| 33.38
|
CC1OC2(CC12)C(N)=O
|
CC1OC2(C(N)=O)CC12
| false
|
CC1CC2(C(C)C)CC12
|
C1OC2CC12
| 127.143
| 30.5794
| -0.3509
| 2
| 1
|
35,078
| 4.07222
| 1.36849
| 1.29327
| 6.6629
| 71.61
| -0.2534
| -0.0818
| 0.1716
| 965.6798
| 0.10129
| -395.589652
| -395.583036
| -395.582092
| -395.620744
| 26.101
|
N#CC1N=C2NC3C1C23
|
N#CC1N=C2NC3C2C13
| false
|
CCC1CC2CC3C1C23
|
C1N=C2NC3C1C23
| 119.127
| 30.7397
| -0.49152
| 3
| 1
|
79,140
| 2.36234
| 1.91703
| 1.45234
| 1.4432
| 80.79
| -0.222
| 0.0844
| 0.3064
| 1,012.0203
| 0.18389
| -387.064923
| -387.057123
| -387.056179
| -387.096623
| 32.004
|
CC1C2C3OC(C)C1C23
|
CC1OC2C3C(C)C1C23
| false
|
CC1CC2C3C(C)C1C23
|
C1OC2C3CC1C32
| 124.183
| 33.969
| 1.2856
| 1
| 0
|
123,912
| 3.5748
| 1.59875
| 1.15317
| 6.2156
| 74.3
| -0.2044
| 0.0215
| 0.2259
| 1,025.2982
| 0.140571
| -414.19524
| -414.188131
| -414.187186
| -414.226905
| 27.539
|
C1CNC2=CN=NN2C1
|
c1nnn2c1NCCC2
| false
|
C1CCC2CCCC2C1
|
c1nnn2c1NCCC2
| 124.147
| 33.1287
| 0.0937
| 4
| 1
|
129,483
| 4.62034
| 1.06001
| 0.93116
| 3.4262
| 64.01
| -0.2645
| -0.0419
| 0.2226
| 1,185.6511
| 0.102818
| -466.199914
| -466.192164
| -466.19122
| -466.233558
| 27.433
|
NC(=O)CN1N=CN=N1
|
NC(=O)Cn1ncnn1
| false
|
CC(C)CC1CCCC1
|
c1nn[nH]n1
| 127.107
| 27.0114
| -1.8416
| 5
| 1
|
78,452
| 2.86612
| 1.59854
| 1.30035
| 1.5379
| 78.25
| -0.2142
| 0.0698
| 0.284
| 1,043.0805
| 0.172651
| -403.071664
| -403.063896
| -403.062952
| -403.103468
| 31.635
|
CC1C2C3CC(C3O)N12
|
CC1C2C3CC(C3O)N12
| true
|
CC1C2CC1C1C(C)C21
|
C1C2CC1N1CC21
| 125.171
| 32.9908
| -0.1779
| 2
| 1
|
81,146
| 2.51286
| 1.62944
| 1.21767
| 3.0509
| 79.66
| -0.2476
| 0.0197
| 0.2673
| 1,070.7012
| 0.16171
| -382.057491
| -382.049609
| -382.048665
| -382.089651
| 30.985
|
CC1N2CC1(CC2)C#N
|
CC1N2CCC1(C#N)C2
| false
|
CCC12CCC(C1)C2C
|
C1CN2CC1C2
| 122.171
| 33.698
| 0.60418
| 2
| 0
|
47,981
| 6.37284
| 0.63229
| 0.5829
| 4.5443
| 96.55
| -0.243
| -0.0736
| 0.1694
| 1,839.4222
| 0.135789
| -384.692564
| -384.683748
| -384.682804
| -384.72751
| 30.788
|
O=CC#CC1=CCCC1
|
O=CC#CC1=CCCC1
| true
|
CCCCC1CCCC1
|
C1=CCCC1
| 120.151
| 35.774
| 1.299
| 1
| 0
|
115,600
| 3.16809
| 0.98073
| 0.90396
| 2.3981
| 82.08
| -0.2428
| 0.0565
| 0.2993
| 1,452.2639
| 0.20331
| -425.41736
| -425.406731
| -425.405787
| -425.45313
| 38.837
|
CCC1OCC1(O)CC
|
CCC1OCC1(O)CC
| true
|
CCC1CCC1(C)CC
|
C1COC1
| 130.187
| 35.2718
| 0.9363
| 2
| 1
|
122,315
| 4.65745
| 0.7005
| 0.67251
| 2.5443
| 79.78
| -0.2295
| 0.0777
| 0.3072
| 1,721.5995
| 0.181458
| -424.17762
| -424.168129
| -424.167185
| -424.212885
| 34.725
|
OCCCC12CC1CO2
|
OCCCC12CC1CO2
| true
|
CCCCC12CCC1C2
|
C1OC2CC12
| 128.171
| 33.1098
| 0.5478
| 2
| 1
|
24,600
| 4.9866
| 1.02295
| 0.9688
| 0.6745
| 70.78
| -0.2435
| -0.0066
| 0.2369
| 1,207.6071
| 0.126413
| -437.889368
| -437.882026
| -437.881082
| -437.922347
| 26.502
|
C1OCC1C1=CN=CO1
|
c1ncc(C2COC2)o1
| false
|
C1CCC(C2CCC2)C1
|
c1ncc(C2COC2)o1
| 125.127
| 30.063
| 0.7884
| 3
| 0
|
127,163
| 4.29421
| 1.10173
| 0.88169
| 2.3474
| 72.66
| -0.2251
| -0.0456
| 0.1795
| 1,231.6518
| 0.112862
| -450.096739
| -450.088581
| -450.087637
| -450.130233
| 28.98
|
CN(C=N)C1=CON=N1
|
CN(C=N)c1conn1
| false
|
CCC(C)C1CCCC1
|
c1conn1
| 126.119
| 31.4847
| 0.11287
| 4
| 1
|
35,227
| 3.12364
| 1.15606
| 0.98332
| 0.9525
| 89.49
| -0.2368
| 0.048
| 0.2848
| 1,282.1491
| 0.183028
| -349.929621
| -349.920893
| -349.919949
| -349.963624
| 34.167
|
C#CC1CC11CCCC1
|
C#CC1CC12CCCC2
| false
|
CCC1CC12CCCC2
|
C1CCC2(C1)CC2
| 120.195
| 37.841
| 2.1999
| 0
| 0
|
105,486
| 1.83528
| 1.63049
| 1.23542
| 2.0956
| 78.08
| -0.2317
| -0.0158
| 0.2159
| 1,172.8698
| 0.17972
| -424.236738
| -424.226552
| -424.225608
| -424.272845
| 36.386
|
CCC1(CCO1)C(C)=O
|
CCC1(C(C)=O)CCO1
| false
|
CCC1(C(C)C)CCC1
|
C1COC1
| 128.171
| 34.272
| 1.1445
| 2
| 0
|
51,109
| 4.38724
| 1.05516
| 0.98818
| 2.6503
| 74.44
| -0.2229
| 0.0198
| 0.2427
| 1,217.9912
| 0.135552
| -417.904307
| -417.896514
| -417.895569
| -417.937143
| 29.966
|
N=COC12CC1C1NC21
|
N=COC12CC1C1NC12
| false
|
CCCC12CC1C1CC12
|
C1C2C1C1NC21
| 124.143
| 31.4184
| -0.27723
| 3
| 2
|
35,175
| 3.67572
| 1.26743
| 1.12204
| 3.441
| 78.25
| -0.2533
| 0.026
| 0.2793
| 1,099.4731
| 0.137233
| -380.78377
| -380.776435
| -380.77549
| -380.815696
| 28.71
|
N#CC1CC11C2CN1C2
|
N#CC1CC12C1CN2C1
| false
|
CCC1CC12C1CC2C1
|
C1C2CN1C21CC1
| 120.155
| 31.514
| 0.21408
| 2
| 0
|
29,348
| 2.04489
| 1.8724
| 0.97979
| 2.7357
| 78.71
| -0.1783
| 0.0217
| 0.2
| 1,129.0693
| 0.112321
| -416.808297
| -416.799355
| -416.798411
| -416.841372
| 33.778
|
NC1=C(C#C)C(O)=CN1
|
C#Cc1c(O)c[nH]c1N
| false
|
CCC1C(C)CCC1C
|
c1cc[nH]c1
| 122.127
| 34.8049
| 0.2838
| 2
| 3
|
113,824
| 4.09072
| 0.80481
| 0.7296
| 3.0419
| 80.43
| -0.2494
| 0.0752
| 0.3246
| 1,616.6259
| 0.180695
| -424.187998
| -424.178195
| -424.17725
| -424.223563
| 36.02
|
CCC1OC1C1CC1O
|
CCC1OC1C1CC1O
| true
|
CCC1CC1C1CC1C
|
C1CC1C1CO1
| 128.171
| 33.0658
| 0.5446
| 2
| 1
|
25,902
| 2.75568
| 1.55059
| 0.99432
| 4.8309
| 75.82
| -0.1849
| -0.0002
| 0.1848
| 1,122.7075
| 0.126723
| -434.118195
| -434.110244
| -434.1093
| -434.150484
| 31.378
|
NC(=[NH2+])C1=CNC=C1[O-]
|
NC(=[NH2+])c1c[nH]cc1[O-]
| false
|
CC(C)C1CCCC1C
|
c1cc[nH]c1
| 125.131
| 30.4605
| -2.4473
| 1
| 3
|
84,719
| 2.6492
| 1.41857
| 1.16077
| 1.7969
| 87.83
| -0.2207
| -0.0371
| 0.1835
| 1,144.2981
| 0.160132
| -385.909132
| -385.900571
| -385.899626
| -385.942128
| 33
|
CC1=CC=CC(O)C=C1
|
CC1=CC=CC(O)C=C1
| true
|
CC1CCCC(C)CC1
|
C1=CC=CCC=C1
| 122.167
| 38.0438
| 1.4196
| 1
| 1
|
8,038
| 3.40336
| 2.03175
| 1.57971
| 1.3422
| 67.59
| -0.2414
| 0.0627
| 0.3042
| 876.5899
| 0.152706
| -384.909667
| -384.901893
| -384.900949
| -384.941409
| 29.449
|
CC1OC2(C)COC12
|
CC1OC2(C)COC12
| true
|
CC1CC2(C)CCC12
|
C1OC2COC12
| 114.144
| 28.692
| 0.5626
| 2
| 0
|
13,518
| 3.00941
| 1.83101
| 1.54953
| 5.4656
| 64.35
| -0.2553
| 0.0175
| 0.2728
| 892.0431
| 0.143549
| -401.016892
| -401.009349
| -401.008405
| -401.048682
| 28.369
|
CC1[NH2+]CC1C([O-])=O
|
CC1[NH2+]CC1C(=O)[O-]
| false
|
CC(C)C1CCC1C
|
C1C[NH2+]C1
| 115.132
| 24.7514
| -2.682
| 2
| 1
|
70,577
| 2.51495
| 1.7106
| 1.36722
| 1.9803
| 81.59
| -0.2178
| 0.0716
| 0.2894
| 1,048.317
| 0.185178
| -383.229532
| -383.221727
| -383.220783
| -383.261219
| 32.128
|
CC12NC1CCN1CC21
|
CC12NC1CCN1CC12
| false
|
CC12CC1CCC1CC12
|
C1CN2CC2C2NC12
| 124.187
| 35.3067
| -0.1952
| 2
| 1
|
105,536
| 2.32052
| 1.49196
| 1.11232
| 1.6106
| 78.11
| -0.2494
| 0.0765
| 0.3259
| 1,183.1797
| 0.180978
| -424.177151
| -424.1678
| -424.166856
| -424.211876
| 34.555
|
COC1(CCC1)C1CO1
|
COC1(C2CO2)CCC1
| false
|
CCC1(C2CC2)CCC1
|
C1CC(C2CO2)C1
| 128.171
| 33.331
| 0.9543
| 2
| 0
|
37,665
| 3.78566
| 2.1011
| 2.07427
| 1.4498
| 67.5
| -0.2345
| 0.0729
| 0.3074
| 741.0188
| 0.128887
| -400.681418
| -400.676514
| -400.67557
| -400.710402
| 22.352
|
O1C2C3C4C5C2C(C13)N45
|
O1C2C3C1C1C2C2C3N12
| false
|
C1C2C3C1C1C2C2C3C12
|
O1C2C3C1C1C2C2C3N12
| 121.139
| 28.844
| -0.5516
| 2
| 0
|
32,863
| 6.35219
| 0.83901
| 0.74868
| 2.1982
| 72.59
| -0.1894
| 0.0393
| 0.2288
| 1,505.0439
| 0.135997
| -455.172718
| -455.163752
| -455.162808
| -455.206988
| 32.385
|
CCOC1=NC(N)=CO1
|
CCOc1nc(N)co1
| false
|
CCCC1CCC(C)C1
|
c1cocn1
| 128.131
| 32.0844
| 0.6555
| 4
| 1
|
64,670
| 3.04571
| 1.03683
| 0.92499
| 2.6434
| 81.33
| -0.2425
| -0.0216
| 0.2209
| 1,316.186
| 0.155676
| -385.8714
| -385.861945
| -385.861001
| -385.906051
| 35.674
|
CC1(CC#C)CC(=O)C1
|
C#CCC1(C)CC(=O)C1
| false
|
CCCC1(C)CC(C)C1
|
O=C1CCC1
| 122.167
| 35.798
| 1.3789
| 1
| 0
|
98,917
| 7.40474
| 0.52824
| 0.49816
| 4.7263
| 81.38
| -0.2619
| -0.0608
| 0.2012
| 2,128.3461
| 0.131359
| -421.82614
| -421.81548
| -421.814536
| -421.86513
| 34.699
|
CCC(=O)CC#CC=O
|
CCC(=O)CC#CC=O
| true
|
CCCCCC(C)CC
| 124.139
| 33.755
| 0.5579
| 2
| 0
|
|
22,679
| 3.05695
| 1.00721
| 0.80402
| 1.3845
| 76.5
| -0.2414
| -0.0362
| 0.2051
| 1,382.4488
| 0.121098
| -437.78034
| -437.771023
| -437.770079
| -437.815556
| 33.233
|
ON=C(CC1CO1)C#C
|
C#CC(CC1CO1)=NO
| false
|
CCC(CC)CC1CC1
|
C1CO1
| 125.127
| 32.4115
| 0.2387
| 3
| 1
|
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