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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
125,840
| 3.20397
| 1.26274
| 0.91093
| 6.5098
| 66.75
| -0.2658
| -0.0456
| 0.2202
| 1,191.2459
| 0.100199
| -469.988783
| -469.980574
| -469.97963
| -470.022638
| 28.647
|
CC1=NON=C1NC=O
|
Cc1nonc1NC=O
| false
|
CCCC1CCCC1C
|
c1cnon1
| 127.103
| 28.7217
| -0.05368
| 4
| 1
|
127,213
| 3.48019
| 1.38549
| 0.99725
| 2.9121
| 63
| -0.2799
| -0.0844
| 0.1955
| 1,065.2916
| 0.077557
| -468.827092
| -468.819251
| -468.818306
| -468.860163
| 26.879
|
CN1C(=O)ON=C1C#N
|
Cn1c(C#N)noc1=O
| false
|
CCC1CCC(C)C1C
|
O=c1[nH]cno1
| 125.087
| 26.459
| -0.75502
| 5
| 0
|
119,213
| 2.33115
| 1.21699
| 0.92295
| 2.5427
| 79.93
| -0.2247
| 0.0457
| 0.2703
| 1,320.5074
| 0.156343
| -422.96025
| -422.950361
| -422.949417
| -422.994911
| 36.481
|
COCC1(CC1O)C#C
|
C#CC1(COC)CC1O
| false
|
CCCC1(CC)CC1C
|
C1CC1
| 126.155
| 33.7658
| 0.017
| 2
| 1
|
122,662
| 4.94381
| 0.66607
| 0.61917
| 2.4469
| 81.64
| -0.2309
| 0.0172
| 0.2481
| 1,811.0358
| 0.181879
| -424.22324
| -424.213572
| -424.212628
| -424.259019
| 34.556
|
OCCCC1OCC=C1
|
OCCCC1C=CCO1
| false
|
CCCCC1CCCC1
|
C1=CCOC1
| 128.171
| 35.1998
| 0.7139
| 2
| 1
|
80,868
| 2.13517
| 1.72696
| 1.45709
| 1.5282
| 77.42
| -0.241
| 0.0825
| 0.3235
| 1,052.1089
| 0.182651
| -424.217169
| -424.208576
| -424.207632
| -424.249586
| 34.413
|
CC1OC2CC1(C)C2O
|
CC1OC2CC1(C)C2O
| true
|
CC1CC2CC1(C)C2C
|
C1OC2CC1C2
| 128.171
| 33.0658
| 0.5446
| 2
| 1
|
31,287
| 1.92855
| 1.65379
| 0.94583
| 1.495
| 90.49
| -0.197
| 0.0034
| 0.2004
| 1,251.3992
| 0.14756
| -364.830966
| -364.821909
| -364.820965
| -364.865664
| 33.804
|
CCC1=C(NC=C1)C#C
|
C#Cc1[nH]ccc1CC
| false
|
CCC1CCCC1CC
|
c1cc[nH]c1
| 119.167
| 38.1057
| 1.5584
| 0
| 1
|
50,922
| 1.78285
| 1.5151
| 0.91702
| 3.2558
| 74.21
| -0.2734
| 0.0024
| 0.2758
| 1,265.1435
| 0.135689
| -418.028342
| -418.019185
| -418.018241
| -418.063303
| 32.312
|
O=CNC(C#N)C1CC1
|
N#CC(NC=O)C1CC1
| false
|
CCCC(CC)C1CC1
|
C1CC1
| 124.143
| 31.3247
| 0.03458
| 2
| 1
|
42,910
| 2.85505
| 1.30045
| 0.99889
| 3.1
| 80.28
| -0.2308
| -0.0085
| 0.2223
| 1,219.0597
| 0.159548
| -385.864814
| -385.856744
| -385.855799
| -385.898035
| 31.04
|
O=C1C2CC2C1C1CC1
|
O=C1C2CC2C1C1CC1
| true
|
CC1C2CC2C1C1CC1
|
O=C1C2CC2C1C1CC1
| 122.167
| 32.818
| 1.2314
| 1
| 0
|
133,690
| 2.4846
| 1.16475
| 1.01955
| 3.2853
| 55.69
| -0.2656
| 0.0166
| 0.2822
| 1,173.6947
| 0.107909
| -585.487044
| -585.477842
| -585.476898
| -585.52221
| 32.064
|
CC(NC=O)C(F)(F)F
|
CC(NC=O)C(F)(F)F
| true
|
CCCC(C)C(C)(C)C
| 141.092
| 24.7167
| 0.6832
| 1
| 1
|
|
113,530
| 3.56248
| 0.99114
| 0.87152
| 3.1303
| 70.76
| -0.2484
| -0.044
| 0.2045
| 1,329.0707
| 0.133753
| -458.939488
| -458.930642
| -458.929697
| -458.973846
| 31.949
|
OCC1OC11CCC1=O
|
O=C1CCC12OC2CO
| false
|
CCC1CC12CCC2C
|
O=C1CCC12CO2
| 128.127
| 28.9308
| -0.5208
| 3
| 1
|
115,058
| 2.29577
| 1.37089
| 0.94569
| 1.5062
| 81.51
| -0.2422
| 0.0106
| 0.2528
| 1,313.2105
| 0.181367
| -424.206733
| -424.197123
| -424.196179
| -424.241682
| 34.701
|
COC1CC=CC1OC
|
COC1C=CCC1OC
| false
|
CCC1CCCC1CC
|
C1=CCCC1
| 128.171
| 35.351
| 0.9763
| 2
| 0
|
110,478
| 4.12702
| 1.35221
| 1.33618
| 0.9741
| 77.88
| -0.2322
| 0.0843
| 0.3165
| 1,036.7824
| 0.160307
| -385.80231
| -385.795126
| -385.794182
| -385.834169
| 28.669
|
COC1C2C3C4C3C2C14
|
COC1C2C3C1C1C2C31
| false
|
CCC1C2C3C1C1C2C31
|
C1C2C3C1C1C2C31
| 122.167
| 31.737
| 0.753
| 1
| 0
|
2,417
| 4.14045
| 3.34442
| 2.4372
| 0.2121
| 68.53
| -0.28
| 0.106
| 0.386
| 633.3115
| 0.149302
| -272.514099
| -272.508173
| -272.507229
| -272.543288
| 24.129
|
CC12CC3C1CC23
|
CC12CC3C1CC32
| false
|
CC12CC3C1CC32
|
C1C2C3CC2C13
| 94.157
| 27.811
| 1.6623
| 0
| 0
|
126,884
| 3.06959
| 1.17985
| 0.92035
| 1.1242
| 77.47
| -0.2075
| -0.0125
| 0.195
| 1,295.4122
| 0.147178
| -431.417973
| -431.408336
| -431.407391
| -431.453753
| 33.011
|
CCN=C1NN=NN1C
|
CCN=c1[nH]nnn1C
| false
|
CCCC1CCCC1C
|
N=c1[nH]nn[nH]1
| 127.151
| 31.4577
| -0.9362
| 4
| 1
|
24,460
| 3.66739
| 1.63964
| 1.16977
| 4.5483
| 66.59
| -0.2042
| 0.0226
| 0.2268
| 977.6215
| 0.11675
| -453.971462
| -453.964886
| -453.963942
| -454.002456
| 25.632
|
C1OCC2=C(O1)N=CN2
|
c1nc2c([nH]1)COCO2
| false
|
C1CCC2CCCC2C1
|
c1nc2c([nH]1)COCO2
| 126.115
| 28.8717
| 0.2762
| 3
| 1
|
100,241
| 2.84288
| 1.07261
| 0.95197
| 2.1175
| 72.36
| -0.2712
| -0.0517
| 0.2195
| 1,269.5095
| 0.145093
| -439.107907
| -439.097997
| -439.097053
| -439.142827
| 35.341
|
CC(CO)(CC#N)C=O
|
CC(C=O)(CO)CC#N
| false
|
CCCC(C)(CC)CC
| 127.143
| 31.4868
| 0.09758
| 3
| 1
|
|
3,537
| 6.50575
| 3.16807
| 2.81985
| 1.637
| 60.89
| -0.2151
| -0.0065
| 0.2086
| 535.6776
| 0.116054
| -287.35146
| -287.346773
| -287.345829
| -287.379462
| 19.769
|
C1C2C3C=CC2N13
|
C1=CC2C3CN2C13
| false
|
C1CC2C3CC2C13
|
C1=CC2C3CN2C13
| 93.129
| 26.912
| 0.2388
| 1
| 0
|
47,703
| 2.10283
| 1.70979
| 1.05596
| 5.5074
| 73.15
| -0.2407
| -0.0256
| 0.2152
| 1,132.554
| 0.149418
| -439.148667
| -439.140442
| -439.139498
| -439.181939
| 30.998
|
O=C1CCCNC(=O)C1
|
O=C1CCCNC(=O)C1
| true
|
CC1CCCCC(C)C1
|
O=C1CCCNC(=O)C1
| 127.143
| 31.8677
| -0.1444
| 2
| 1
|
73,249
| 2.34213
| 1.94385
| 1.40442
| 1.4543
| 65.22
| -0.2658
| 0.0031
| 0.2689
| 943.3002
| 0.125303
| -475.015747
| -475.00826
| -475.007316
| -475.047774
| 28.678
|
OC12COC1COC2=N
|
N=C1OCC2OCC12O
| false
|
CC1CCC2CCC12C
|
N=C1OCC2OCC12
| 129.115
| 28.3685
| -0.87623
| 4
| 2
|
63,904
| 2.45852
| 1.68111
| 1.36937
| 2.2666
| 71.6
| -0.2483
| -0.0363
| 0.2119
| 1,007.3293
| 0.147184
| -439.081175
| -439.072893
| -439.071948
| -439.113722
| 32.163
|
CC1(O)CN2CC2C1=O
|
CC1(O)CN2CC2C1=O
| true
|
CC1C2CC2CC1(C)C
|
O=C1CCN2CC12
| 127.143
| 30.9918
| -0.9957
| 3
| 1
|
11,726
| 5.24668
| 1.4101
| 1.24568
| 2.4485
| 63.87
| -0.2565
| -0.036
| 0.2204
| 943.8627
| 0.118562
| -399.760767
| -399.753557
| -399.752612
| -399.792309
| 27.037
|
OC1CC2(NC12)C=O
|
O=CC12CC(O)C1N2
| false
|
CCC12CC(C)C1C2
|
C1CC2NC12
| 113.116
| 26.3425
| -1.3395
| 3
| 2
|
19,965
| 3.61372
| 1.41204
| 1.15418
| 0.0637
| 82.14
| -0.2601
| 0.0847
| 0.3447
| 1,131.8606
| 0.201008
| -313.050303
| -313.041881
| -313.040937
| -313.083252
| 32.422
|
CC1CCC1C1CC1
|
CC1CCC1C1CC1
| true
|
CC1CCC1C1CC1
|
C1CC(C2CC2)C1
| 110.2
| 34.612
| 2.4425
| 0
| 0
|
96,522
| 2.49462
| 1.52172
| 1.05996
| 3.7078
| 79.77
| -0.2247
| 0.0608
| 0.2855
| 1,187.2151
| 0.185491
| -420.45301
| -420.444011
| -420.443067
| -420.486859
| 33.676
|
CN1CCCCNC1=O
|
CN1CCCCNC1=O
| true
|
CC1CCCCCC1C
|
O=C1NCCCCN1
| 128.175
| 35.2627
| 0.4216
| 1
| 1
|
109,460
| 2.5512
| 1.33687
| 0.97641
| 3.3597
| 76.06
| -0.249
| -0.0315
| 0.2175
| 1,226.6975
| 0.158121
| -423.013558
| -423.004764
| -423.00382
| -423.047399
| 33.232
|
OCC1C(=O)CC11CC1
|
O=C1CC2(CC2)C1CO
| false
|
CCC1C(C)CC12CC2
|
O=C1CC2(CC2)C1
| 126.155
| 31.8668
| 0.3479
| 2
| 1
|
111,230
| 3.20831
| 1.22345
| 1.12797
| 1.4869
| 82.95
| -0.2281
| 0.0249
| 0.253
| 1,182.5944
| 0.184724
| -387.079426
| -387.071387
| -387.070443
| -387.11188
| 32.201
|
OCC1C2CC1C=CC2
|
OCC1C2C=CCC1C2
| false
|
CCC1C2CCCC1C2
|
C1=CC2CC(C1)C2
| 124.183
| 35.9298
| 1.1909
| 1
| 1
|
83,159
| 2.76679
| 1.37034
| 1.17815
| 3.7708
| 79.09
| -0.2324
| 0.0348
| 0.2671
| 1,134.9628
| 0.173423
| -403.188681
| -403.180433
| -403.179489
| -403.221547
| 32.156
|
CC1C2CCC(=O)NC12
|
CC1C2CCC(=O)NC12
| true
|
CC1CCC2C(C)C2C1
|
O=C1CCC2CC2N1
| 125.171
| 33.8187
| 0.5309
| 1
| 1
|
74,529
| 3.64031
| 1.34537
| 1.28032
| 1.8372
| 80.53
| -0.2198
| 0.0147
| 0.2345
| 1,076.3464
| 0.159898
| -385.846368
| -385.838768
| -385.837824
| -385.878015
| 30.664
|
CC1=CC23CC2(C1)OC3
|
CC1=CC23COC2(C1)C3
| false
|
CC1CC23CCC2(C1)C3
|
C1=CC23COC2(C1)C3
| 122.167
| 34.107
| 1.4955
| 1
| 0
|
13,945
| 3.23579
| 1.92795
| 1.52245
| 2.2294
| 67.7
| -0.239
| 0.0619
| 0.3009
| 892.9797
| 0.153484
| -384.907711
| -384.899919
| -384.898975
| -384.940015
| 29.257
|
OC1COC11CCC1
|
OC1COC12CCC2
| false
|
CC1CCC12CCC2
|
C1CC2(C1)CCO2
| 114.144
| 28.5408
| 0.3002
| 2
| 1
|
31,854
| 5.16638
| 1.04643
| 0.87503
| 3.6591
| 71.72
| -0.2265
| -0.0412
| 0.1853
| 1,254.7361
| 0.114268
| -453.99639
| -453.988768
| -453.987824
| -454.028821
| 28.346
|
COC1=CN=C(O)N=C1
|
COc1cnc(O)nc1
| false
|
CCC1CCC(C)CC1
|
c1cncnc1
| 126.115
| 30.2488
| 0.1908
| 4
| 1
|
9,976
| 2.72147
| 1.55841
| 1.03915
| 2.4274
| 64.33
| -0.2772
| -0.0596
| 0.2177
| 1,054.9235
| 0.092475
| -361.445134
| -361.436685
| -361.435741
| -361.47895
| 28.754
|
O=CC(CC#C)C#N
|
C#CCC(C#N)C=O
| false
|
CCCC(CC)CC
| 107.112
| 28.617
| 0.34838
| 2
| 0
|
|
121,864
| 3.55756
| 0.64516
| 0.56771
| 25.2022
| 104.14
| -0.1198
| -0.0716
| 0.0483
| 1,940.075
| 0.192808
| -441.411297
| -441.400245
| -441.399301
| -441.449424
| 38.36
|
CC(CCC[NH3+])C([O-])=O
|
CC(CCC[NH3+])C(=O)[O-]
| false
|
CCCCC(C)C(C)C
| 131.175
| 31.1601
| -1.6055
| 2
| 1
|
|
109,386
| 2.99787
| 1.13034
| 0.91622
| 1.2851
| 87.78
| -0.214
| -0.0079
| 0.2061
| 1,337.0212
| 0.183791
| -387.097706
| -387.088759
| -387.087815
| -387.131321
| 34.167
|
OCC1=CCCCC=C1
|
OCC1=CCCCC=C1
| true
|
CCC1CCCCCC1
|
C1=CCCCC=C1
| 124.183
| 38.1598
| 1.6452
| 1
| 1
|
110,107
| 1.76365
| 1.50298
| 1.03492
| 0.2386
| 76.5
| -0.2296
| 0.0747
| 0.3043
| 1,284.53
| 0.17821
| -461.314383
| -461.303512
| -461.302568
| -461.349963
| 38.78
|
COC1C(OC)C1(C)O
|
COC1C(OC)C1(C)O
| true
|
CCC1C(CC)C1(C)C
|
C1CC1
| 132.159
| 32.2178
| -0.219
| 3
| 1
|
14,856
| 3.0239
| 1.63657
| 1.19067
| 4.5749
| 65.07
| -0.2501
| 0.0215
| 0.2716
| 994.7059
| 0.131833
| -379.902219
| -379.894242
| -379.893298
| -379.935455
| 28.364
|
OCC1NCC1C#N
|
N#CC1CNC1CO
| false
|
CCC1CCC1CC
|
C1CNC1
| 112.132
| 27.9795
| -0.90972
| 3
| 2
|
17,285
| 4.46281
| 1.24118
| 1.16086
| 2.4225
| 68.05
| -0.2364
| 0.074
| 0.3104
| 1,090.5898
| 0.152095
| -384.885758
| -384.877465
| -384.876521
| -384.919787
| 30.743
|
OC1CC1OC1CC1
|
OC1CC1OC1CC1
| true
|
CC1CC1CC1CC1
|
C1CC1OC1CC1
| 114.144
| 28.5188
| 0.2986
| 2
| 1
|
117,007
| 4.87146
| 0.52869
| 0.48436
| 3.2956
| 91.85
| -0.251
| -0.0419
| 0.2091
| 2,340.9737
| 0.179221
| -387.096166
| -387.084895
| -387.083951
| -387.134795
| 38.273
|
CCCC(=O)C#CCC
|
CCC#CC(=O)CCC
| false
|
CCCCC(C)CCC
| 124.183
| 37.982
| 1.769
| 1
| 0
|
|
82,261
| 3.13069
| 1.4036
| 1.07453
| 3.5635
| 80.96
| -0.2423
| -0.0518
| 0.1905
| 1,107.4345
| 0.137192
| -380.871653
| -380.863815
| -380.862871
| -380.903945
| 30.002
|
CC1N2CC2C=C1C#N
|
CC1C(C#N)=CC2CN21
| false
|
CCC1CC2CC2C1C
|
C1=CC2CN2C1
| 120.155
| 33.652
| 0.52268
| 2
| 0
|
43,622
| 5.02538
| 0.86889
| 0.78845
| 3.0075
| 81.56
| -0.2572
| 0.0316
| 0.2888
| 1,472.5303
| 0.171943
| -403.142111
| -403.133724
| -403.13278
| -403.175994
| 31.647
|
N=C1CC(O1)C1CCC1
|
N=C1CC(C2CCC2)O1
| false
|
CC1CC(C2CCC2)C1
|
N=C1CC(C2CCC2)O1
| 125.171
| 34.5577
| 1.55267
| 2
| 1
|
23,561
| 2.42846
| 1.59082
| 1.08618
| 1.1675
| 74.49
| -0.2369
| -0.0053
| 0.2317
| 1,095.694
| 0.124439
| -433.932674
| -433.924821
| -433.923877
| -433.965047
| 30.096
|
ON=C1C2NC2C11CN1
|
ON=C1C2NC2C12CN2
| false
|
CCC1C2CC2C12CC2
|
N=C1C2NC2C12CN2
| 125.131
| 30.6669
| -1.4874
| 4
| 3
|
69,634
| 3.51989
| 1.21437
| 1.17547
| 3.7793
| 77.91
| -0.2321
| -0.0402
| 0.1919
| 1,128.0744
| 0.145809
| -401.874839
| -401.866548
| -401.865604
| -401.907531
| 31.833
|
CC12CC1C1(CN21)C=O
|
CC12CC1C1(C=O)CN21
| false
|
CCC12CC1C1(C)CC12
|
C1C2C1N1CC21
| 123.155
| 32.013
| 0.0319
| 2
| 0
|
35,095
| 3.07069
| 1.55752
| 1.20128
| 4.6077
| 72.95
| -0.2466
| -0.0107
| 0.2358
| 1,014.218
| 0.127318
| -396.927013
| -396.919807
| -396.918863
| -396.959125
| 27.061
|
N#CC1N=CN2CCC12
|
N#CC1N=CN2CCC12
| true
|
CCC1CCC2CCC12
|
C1=NCC2CCN12
| 121.143
| 33.004
| -0.00522
| 3
| 0
|
44,304
| 3.94209
| 1.76639
| 1.56295
| 4.5771
| 66.15
| -0.2501
| 0.007
| 0.2571
| 841.6763
| 0.115689
| -420.61694
| -420.611311
| -420.610367
| -420.646841
| 23.745
|
O=C1OC2C3C4C3C1C24
|
O=C1OC2C3C1C1C2C31
| false
|
CC1CC2C3C1C1C2C31
|
O=C1OC2C3C1C1C2C31
| 122.123
| 27.33
| 0.0336
| 2
| 0
|
23,679
| 3.94616
| 1.99133
| 1.32347
| 2.5468
| 54.52
| -0.2693
| -0.0392
| 0.2301
| 808.5883
| 0.074216
| -438.759329
| -438.753602
| -438.752658
| -438.78931
| 21.676
|
OC1=NC(F)=NC=C1
|
Oc1ccnc(F)n1
| false
|
CC1CCCC(C)C1
|
c1cncnc1
| 114.079
| 23.6548
| 0.3213
| 3
| 1
|
48,492
| 2.10676
| 1.62626
| 1.18954
| 2.9138
| 69.36
| -0.2452
| -0.0545
| 0.1907
| 1,085.1546
| 0.134157
| -458.980842
| -458.972121
| -458.971177
| -459.015174
| 30.881
|
O=CC1(CCCO1)C=O
|
O=CC1(C=O)CCCO1
| false
|
CCC1(CC)CCCC1
|
C1CCOC1
| 128.127
| 30.045
| -0.0666
| 3
| 0
|
96,257
| 2.36215
| 1.54222
| 1.04421
| 0.8935
| 80
| -0.2349
| -0.0056
| 0.2293
| 1,195.619
| 0.183363
| -424.206654
| -424.198011
| -424.197067
| -424.23957
| 33.691
|
CC1COCC=CCO1
|
CC1COCC=CCO1
| true
|
CC1CCCCCCC1
|
C1=CCOCCOC1
| 128.171
| 35.373
| 0.9779
| 2
| 0
|
57,687
| 3.31309
| 0.96287
| 0.91933
| 2.033
| 76.25
| -0.2688
| 0.0026
| 0.2714
| 1,315.0349
| 0.146115
| -398.143726
| -398.133714
| -398.132769
| -398.179257
| 35.94
|
CC(C)(NCC#N)C#N
|
CC(C)(C#N)NCC#N
| false
|
CCCCC(C)(C)CC
| 123.159
| 33.3077
| 0.40176
| 3
| 1
|
|
102,920
| 2.59232
| 0.81526
| 0.64802
| 2.0118
| 79.88
| -0.2473
| -0.0362
| 0.2111
| 1,697.2086
| 0.154627
| -422.988724
| -422.978013
| -422.977069
| -423.025793
| 36.798
|
COC(CCC#C)C=O
|
C#CCCC(C=O)OC
| false
|
CCCCC(CC)CC
| 126.155
| 34.928
| 0.6137
| 2
| 0
|
|
58,092
| 2.17942
| 1.3724
| 1.23392
| 4.9404
| 70.29
| -0.2551
| 0.0202
| 0.2752
| 1,151.0227
| 0.169339
| -477.464236
| -477.454149
| -477.453205
| -477.498849
| 37.881
|
CC([NH3+])C(C)(O)C([O-])=O
|
CC([NH3+])C(C)(O)C(=O)[O-]
| false
|
CC(C)C(C)(C)C(C)C
| 133.147
| 27.9809
| -2.8823
| 3
| 2
|
|
110,427
| 3.52879
| 1.22779
| 1.03692
| 4.4737
| 75.18
| -0.2465
| 0.0038
| 0.2503
| 1,182.8313
| 0.147575
| -401.909521
| -401.901654
| -401.90071
| -401.942146
| 30.073
|
CCC1C2C3C1C(=O)N23
|
CCC1C2C(=O)N3C1C23
| false
|
CCC1C2C(C)C3C1C23
|
O=C1C2CC3C2N13
| 123.155
| 31.693
| 0.2354
| 1
| 0
|
51,671
| 4.11211
| 0.95519
| 0.8928
| 3.6752
| 80.82
| -0.2472
| 0.0304
| 0.2777
| 1,355.843
| 0.172413
| -403.148528
| -403.140113
| -403.139168
| -403.182903
| 31.656
|
O=CNC1CC2CCC12
|
O=CNC1CC2CCC21
| false
|
CCCC1CC2CCC12
|
C1CC2CCC12
| 125.171
| 33.8187
| 0.5309
| 1
| 1
|
77,405
| 2.25287
| 2.0415
| 1.27977
| 2.1019
| 60.21
| -0.2317
| 0.0542
| 0.2859
| 951.5978
| 0.110037
| -494.788153
| -494.78015
| -494.779205
| -494.820149
| 31.017
|
OC1C2(O)C3OC2C13O
|
OC1C2(O)C3OC2C13O
| true
|
CC1C2(C)C3CC2C13C
|
C1C2C3OC2C13
| 130.099
| 24.5674
| -2.3959
| 4
| 3
|
31,807
| 4.53526
| 0.96684
| 0.85499
| 1.8088
| 88.44
| -0.2049
| -0.0096
| 0.1953
| 1,395.7347
| 0.161557
| -382.147769
| -382.1392
| -382.138256
| -382.181333
| 32.745
|
CCC1=CN=C(N)C=C1
|
CCc1ccc(N)nc1
| false
|
CCC1CCC(C)CC1
|
c1ccncc1
| 122.171
| 38.0274
| 1.2262
| 2
| 1
|
1,222
| 7.28478
| 1.46278
| 1.28107
| 4.8085
| 56.94
| -0.2503
| -0.0292
| 0.221
| 914.0963
| 0.110889
| -361.723581
| -361.715618
| -361.714674
| -361.756517
| 26.582
|
CC(=O)COC=N
|
CC(=O)COC=N
| true
|
CCCCC(C)C
| 101.105
| 25.4167
| 0.19907
| 3
| 1
|
|
75,480
| 2.94875
| 1.07924
| 0.83033
| 4.095
| 80.24
| -0.2487
| 0.0074
| 0.2561
| 1,378.5409
| 0.158499
| -423.072311
| -423.063204
| -423.06226
| -423.107178
| 32.632
|
CC1=CCCC1OC=O
|
CC1=CCCC1OC=O
| true
|
CCCC1CCCC1C
|
C1=CCCC1
| 126.155
| 33.928
| 1.2681
| 2
| 0
|
67,905
| 2.4853
| 1.97443
| 1.39553
| 3.9623
| 69.26
| -0.2604
| 0.0204
| 0.2807
| 945.2908
| 0.123453
| -437.831299
| -437.823965
| -437.823021
| -437.862817
| 28.883
|
CC12OC(=N)C1C1OC21
|
CC12OC(=N)C1C1OC12
| false
|
CC1CC2(C)C3CC3C12
|
N=C1OC2C3OC3C12
| 125.127
| 29.3677
| 0.14977
| 3
| 1
|
110,928
| 2.61529
| 1.02577
| 0.88822
| 1.2037
| 86.01
| -0.2464
| 0.0766
| 0.323
| 1,445.422
| 0.205701
| -388.254713
| -388.244992
| -388.244048
| -388.289626
| 36.54
|
CCC1C2CC(CO)C12
|
CCC1C2CC(CO)C12
| true
|
CCC1CC2C(CC)C12
|
C1CC2CC12
| 126.199
| 35.9538
| 1.2708
| 1
| 1
|
11,790
| 3.99291
| 1.61933
| 1.50283
| 1.8083
| 73.93
| -0.2343
| 0.0783
| 0.3125
| 946.0883
| 0.178518
| -348.98922
| -348.981833
| -348.980889
| -349.020724
| 29.361
|
CCC12CC(C1)OC2
|
CCC12COC(C1)C2
| false
|
CCC12CCC(C1)C2
|
C1OC2CC1C2
| 112.172
| 31.698
| 1.5754
| 1
| 0
|
13,557
| 2.61588
| 1.63435
| 1.12977
| 2.6093
| 75.79
| -0.2414
| -0.017
| 0.2244
| 1,110.5698
| 0.174759
| -349.007595
| -348.99818
| -348.997236
| -349.042274
| 33.589
|
CC(C=O)C1CC1C
|
CC(C=O)C1CC1C
| true
|
CCC(C)C1CC1C
|
C1CC1
| 112.172
| 32.499
| 1.4774
| 1
| 0
|
118,735
| 2.93677
| 0.94253
| 0.83738
| 3.0331
| 84.39
| -0.2564
| 0.0329
| 0.2892
| 1,504.7579
| 0.192737
| -404.369769
| -404.359839
| -404.358895
| -404.404921
| 37.01
|
CCCC1(C)CC(=N)O1
|
CCCC1(C)CC(=N)O1
| true
|
CCCC1(C)CC(C)C1
|
N=C1CCO1
| 127.187
| 36.7417
| 1.94277
| 2
| 1
|
44,962
| 2.46717
| 1.7414
| 1.54572
| 3.7323
| 77.15
| -0.2327
| 0.0336
| 0.2663
| 979.4683
| 0.175904
| -403.21757
| -403.210446
| -403.209502
| -403.248768
| 29.635
|
O=C1NC2CC1CCC2
|
O=C1NC2CCCC1C2
| false
|
CC1CC2CCCC1C2
|
O=C1NC2CCCC1C2
| 125.171
| 33.8887
| 0.675
| 1
| 1
|
3,282
| 5.44722
| 2.57433
| 2.09719
| 3.725
| 57.35
| -0.2428
| 0.0286
| 0.2714
| 635.9149
| 0.115405
| -324.582824
| -324.577036
| -324.576092
| -324.612389
| 22.089
|
O=C1NC2CCC12
|
O=C1NC2CCC12
| true
|
CC1CC2CCC12
|
O=C1NC2CCC12
| 97.117
| 24.6547
| -0.1052
| 1
| 1
|
37,386
| 3.05576
| 2.11627
| 1.9026
| 2.1453
| 65.21
| -0.2295
| 0.0685
| 0.2979
| 790.2116
| 0.128167
| -437.835351
| -437.829746
| -437.828802
| -437.864998
| 24.425
|
N1C2C1C1OC3C(O1)C23
|
N1C2C3OC4C(O3)C4C12
| false
|
C1C2C3CC4C(C3)C4C12
|
N1C2C3OC4C(O3)C4C12
| 125.127
| 27.7357
| -0.9197
| 3
| 1
|
127,952
| 3.9358
| 1.14062
| 0.89419
| 0.4105
| 83.78
| -0.2236
| -0.0636
| 0.16
| 1,290.903
| 0.135929
| -414.173315
| -414.164675
| -414.16373
| -414.206681
| 31.491
|
CN=C1NN=NC(C)=C1
|
CN=c1cc(C)nn[nH]1
| false
|
CCC1CCCC(C)C1
|
N=c1ccnn[nH]1
| 124.147
| 32.6067
| -0.35638
| 3
| 1
|
88,628
| 3.57562
| 1.10505
| 1.03935
| 1.4447
| 85.76
| -0.2178
| 0.0842
| 0.302
| 1,271.9606
| 0.194972
| -367.142124
| -367.133554
| -367.13261
| -367.175683
| 33.419
|
CN1CC1C1C2CCC12
|
CN1CC1C1C2CCC21
| false
|
CC1CC1C1C2CCC21
|
C1NC1C1C2CCC21
| 123.199
| 36.122
| 0.9564
| 1
| 0
|
105,442
| 2.41225
| 1.49294
| 1.18559
| 2.4657
| 69.43
| -0.2457
| 0.0059
| 0.2516
| 1,065.6077
| 0.125705
| -434.080843
| -434.072561
| -434.071616
| -434.113902
| 30.511
|
OCC1(CN=CN1)C#N
|
N#CC1(CO)CN=CN1
| false
|
CCC1(CC)CCCC1
|
C1=NCCN1
| 125.131
| 31.9245
| -1.12742
| 4
| 2
|
64,024
| 2.112
| 1.84343
| 1.36905
| 1.2393
| 84.17
| -0.22
| 0.026
| 0.2461
| 1,061.1242
| 0.181966
| -387.091935
| -387.08318
| -387.082235
| -387.124602
| 35.298
|
CC1(O)CC=CC11CC1
|
CC1(O)CC=CC12CC2
| false
|
CC1(C)CCCC12CC2
|
C1=CC2(CC1)CC2
| 124.183
| 36.0478
| 1.4775
| 1
| 1
|
9,160
| 8.06586
| 0.78033
| 0.71466
| 4.307
| 75.98
| -0.2645
| -0.0789
| 0.1856
| 1,450.4435
| 0.080169
| -381.282937
| -381.274299
| -381.273355
| -381.31677
| 29.291
|
OCC(=O)C#CC#C
|
C#CC#CC(=O)CO
| false
|
CCCCC(C)CC
| 108.096
| 28.7018
| -0.8156
| 2
| 1
|
|
121,892
| 2.58824
| 1.00203
| 0.77526
| 6.2384
| 79.85
| -0.2389
| 0.0354
| 0.2743
| 1,529.3305
| 0.193928
| -441.523949
| -441.51373
| -441.512786
| -441.559639
| 37.034
|
C[NH2+]CCC(C)C([O-])=O
|
C[NH2+]CCC(C)C(=O)[O-]
| false
|
CCCCC(C)C(C)C
| 131.175
| 31.5044
| -2.0443
| 2
| 1
|
|
126,314
| 2.95197
| 1.41565
| 1.03089
| 4.9275
| 74.71
| -0.265
| -0.0819
| 0.1831
| 1,139.8516
| 0.124183
| -437.902177
| -437.894129
| -437.893185
| -437.935155
| 29.629
|
CCC1=CC=NOC1=O
|
CCc1ccnoc1=O
| false
|
CCC1CCCCC1C
|
O=c1cccno1
| 125.127
| 32.151
| 0.5972
| 3
| 0
|
86,700
| 1.9434
| 1.68612
| 1.24896
| 4.5829
| 76.34
| -0.2395
| -0.0351
| 0.2043
| 1,100.1855
| 0.156957
| -423.034133
| -423.024941
| -423.023997
| -423.068362
| 33.277
|
CC1CC(C=O)C1C=O
|
CC1CC(C=O)C1C=O
| true
|
CCC1CC(C)C1CC
|
C1CCC1
| 126.155
| 32.889
| 0.6564
| 2
| 0
|
3,928
| 8.67861
| 2.15306
| 1.72509
| 3.4428
| 49.35
| -0.2798
| -0.0717
| 0.2081
| 642.5149
| 0.068393
| -355.518342
| -355.512942
| -355.511998
| -355.54774
| 18.643
|
O=CN1C=NN=C1
|
O=Cn1cnnc1
| false
|
CCC1CCCC1
|
c1nnc[nH]1
| 97.077
| 22.1705
| -0.6836
| 4
| 0
|
16,506
| 3.72757
| 2.38675
| 1.83049
| 0.3732
| 75.59
| -0.2166
| 0.0207
| 0.2373
| 787.0143
| 0.155489
| -310.644202
| -310.637765
| -310.636821
| -310.674154
| 26.963
|
CC12C=CC3CC1C23
|
CC12C=CC3CC1C32
| false
|
CC12CCC3CC1C32
|
C1=CC2C3CC1C23
| 106.168
| 32.334
| 1.8284
| 0
| 0
|
121,902
| 3.91114
| 0.63458
| 0.56333
| 4.4338
| 71.82
| -0.2507
| 0.0175
| 0.2681
| 1,898.4057
| 0.170116
| -477.45104
| -477.440623
| -477.439679
| -477.487708
| 36.689
|
[NH3+]C(CCCO)C([O-])=O
|
[NH3+]C(CCCO)C(=O)[O-]
| false
|
CCCCC(C)C(C)C
| 133.147
| 28.0029
| -2.8807
| 3
| 2
|
|
80,663
| 2.71971
| 1.80647
| 1.31409
| 5.044
| 72
| -0.2356
| 0.0533
| 0.2889
| 994.5534
| 0.149513
| -439.114994
| -439.107306
| -439.106362
| -439.147631
| 29.363
|
CN1C2CC(C2)OC1=O
|
CN1C(=O)OC2CC1C2
| false
|
CC1CC2CC(C2)C1C
|
O=C1NC2CC(C2)O1
| 127.143
| 31.054
| 0.5994
| 2
| 0
|
29,162
| 3.18281
| 1.47428
| 1.0088
| 3.1473
| 71.31
| -0.1937
| -0.047
| 0.1467
| 1,088.225
| 0.101978
| -470.061511
| -470.053432
| -470.052488
| -470.093869
| 30.606
|
NC1=COC(=O)C(N)=N1
|
Nc1coc(=O)c(N)n1
| false
|
CC1CCC(C)C(C)C1
|
O=c1cncco1
| 127.103
| 31.5978
| -0.8008
| 5
| 2
|
119,189
| 1.87686
| 1.17219
| 0.83625
| 0.8185
| 93.37
| -0.2355
| 0.0573
| 0.2928
| 1,520.0674
| 0.203019
| -351.122308
| -351.111514
| -351.11057
| -351.158158
| 40.032
|
CCCC1(CC1C)C#C
|
C#CC1(CCC)CC1C
| false
|
CCCC1(CC)CC1C
|
C1CC1
| 122.211
| 39.955
| 2.4459
| 0
| 0
|
16,116
| 3.9948
| 1.73106
| 1.47733
| 5.2403
| 69.01
| -0.245
| 0.0305
| 0.2755
| 878.028
| 0.13312
| -342.784442
| -342.777526
| -342.776582
| -342.815517
| 26.553
|
N#CC12CC1CCN2
|
N#CC12CC1CCN2
| true
|
CCC12CCCC1C2
|
C1CC2CC2N1
| 108.144
| 29.0707
| 0.26198
| 2
| 1
|
117,564
| 2.68576
| 1.0086
| 0.81134
| 3.2164
| 76.7
| -0.251
| 0.0263
| 0.2774
| 1,462.4436
| 0.158338
| -419.184309
| -419.174528
| -419.173584
| -419.219884
| 34.353
|
CCNC(C#N)C1CO1
|
CCNC(C#N)C1CO1
| true
|
CCCC(CC)C1CC1
|
C1CO1
| 126.159
| 32.8177
| -0.11312
| 3
| 1
|
57,898
| 3.0063
| 1.02062
| 0.96603
| 1.9315
| 77.96
| -0.2399
| -0.0398
| 0.2001
| 1,337.8356
| 0.168601
| -440.270484
| -440.260606
| -440.259662
| -440.305584
| 36.114
|
CC(O)C(=O)C1CN1C
|
CC(O)C(=O)C1CN1C
| true
|
CC(C)C(C)C1CC1C
|
C1CN1
| 129.159
| 33.1058
| -0.7497
| 3
| 1
|
64,961
| 3.14387
| 1.19071
| 0.99004
| 2.0363
| 69.85
| -0.2519
| -0.0455
| 0.2064
| 1,214.9636
| 0.133095
| -458.929271
| -458.920293
| -458.919349
| -458.963804
| 32.077
|
CC1(CO1)C(=O)C1CO1
|
CC1(C(=O)C2CO2)CO1
| false
|
CC(C1CC1)C1(C)CC1
|
O=C(C1CO1)C1CO1
| 128.127
| 29.104
| -0.2568
| 3
| 0
|
77,985
| 2.80162
| 1.28819
| 1.04504
| 3.9657
| 82.38
| -0.2346
| 0.0095
| 0.2441
| 1,203.8641
| 0.159453
| -382.044842
| -382.035979
| -382.035035
| -382.078031
| 33.646
|
CC1C2C(C)NC12C#N
|
CC1NC2(C#N)C(C)C12
| false
|
CCC12CC(C)C1C2C
|
C1NC2CC12
| 122.171
| 33.5957
| 0.50638
| 2
| 1
|
40,188
| 3.29105
| 1.42646
| 1.20079
| 2.4425
| 78.21
| -0.2203
| 0.0822
| 0.3024
| 1,086.2913
| 0.172906
| -403.10813
| -403.100539
| -403.099595
| -403.140086
| 30.63
|
C1OC11CCC2CN2C1
|
C1CC2(CO2)CN2CC12
| false
|
C1CC2(CC2)CC2CC12
|
C1CC2(CO2)CN2CC12
| 125.171
| 33.278
| 0.2334
| 2
| 0
|
133,409
| 3.29185
| 1.36891
| 0.96685
| 0.574
| 58.65
| -0.2573
| -0.0697
| 0.1876
| 1,045.7098
| 0.064567
| -537.900762
| -537.893987
| -537.893043
| -537.932321
| 25.258
|
FC1=CC(=N)C(F)=NO1
|
N=c1cc(F)onc1F
| false
|
CC1CCC(C)C(C)C1
|
N=c1cconc1
| 132.069
| 22.2737
| 0.43227
| 3
| 1
|
109,617
| 2.5237
| 1.06191
| 0.9745
| 5.184
| 84.84
| -0.2416
| 0.0296
| 0.2712
| 1,366.5382
| 0.180158
| -383.260146
| -383.249551
| -383.248607
| -383.295811
| 37.935
|
CCC1N(C)C1(C)C#N
|
CCC1N(C)C1(C)C#N
| true
|
CCC1C(C)C1(C)CC
|
C1CN1
| 124.187
| 35.86
| 0.99268
| 2
| 0
|
92,141
| 2.74397
| 1.75123
| 1.54731
| 2.3288
| 76.66
| -0.2239
| 0.0698
| 0.2937
| 957.1484
| 0.174976
| -403.144529
| -403.137378
| -403.136434
| -403.17624
| 29.459
|
OC1CC2CC3C1N3C2
|
OC1CC2CC3C1N3C2
| true
|
CC1CC2CC3C(C2)C13
|
C1CC2C3CC1CN23
| 125.171
| 33.0128
| -0.1763
| 2
| 1
|
112,386
| 2.17398
| 1.58266
| 1.00708
| 2.3504
| 67.45
| -0.2626
| -0.0467
| 0.2159
| 1,162.9882
| 0.122921
| -475.046752
| -475.038119
| -475.037175
| -475.081067
| 30.563
|
COC1OC(=N)CC1=O
|
COC1OC(=N)CC1=O
| true
|
CCC1CC(C)CC1C
|
N=C1CC(=O)CO1
| 129.115
| 29.2327
| -0.07443
| 4
| 1
|
40,735
| 3.61635
| 1.09215
| 1.02441
| 1.8183
| 81.34
| -0.2614
| 0.079
| 0.3404
| 1,253.8501
| 0.18432
| -387.065954
| -387.057908
| -387.056964
| -387.099006
| 31.464
|
C1OC1C1CC2CC2C1
|
C1C2CC(C3CO3)CC12
| false
|
C1CC1C1CC2CC2C1
|
C1C2CC(C3CO3)CC12
| 124.183
| 34.061
| 1.4313
| 1
| 0
|
64,178
| 2.1972
| 1.49205
| 1.38159
| 4.7911
| 75.44
| -0.2496
| 0.0271
| 0.2767
| 1,075.268
| 0.157923
| -419.206081
| -419.196515
| -419.195571
| -419.239619
| 36.545
|
CC1(O)CCC1(N)C#N
|
CC1(O)CCC1(N)C#N
| true
|
CCC1(C)CCC1(C)C
|
C1CCC1
| 126.159
| 32.3892
| -0.24772
| 3
| 2
|
31,327
| 2.90514
| 1.27391
| 0.89198
| 4.3918
| 75.88
| -0.2187
| -0.0496
| 0.1691
| 1,235.8106
| 0.112952
| -453.984046
| -453.97558
| -453.974635
| -454.017858
| 29.389
|
CNC1=C(OC=N1)C=O
|
CNc1ncoc1C=O
| false
|
CCC1CCCC1CC
|
c1cocn1
| 126.115
| 31.4372
| 0.5288
| 4
| 1
|
5,750
| 4.93564
| 1.77827
| 1.39367
| 1.4728
| 68.91
| -0.2081
| 0.0342
| 0.2422
| 861.0618
| 0.121047
| -362.657305
| -362.650705
| -362.64976
| -362.688177
| 25.322
|
OC1CN2C=CC=C12
|
OC1Cn2cccc21
| false
|
CC1CC2CCCC12
|
c1cc2n(c1)CC2
| 109.128
| 29.3918
| 0.5351
| 2
| 1
|
100,461
| 3.62865
| 0.58787
| 0.57505
| 1.5828
| 78.08
| -0.258
| 0.0199
| 0.2779
| 1,986.5557
| 0.156188
| -460.12103
| -460.110138
| -460.109193
| -460.1586
| 38.308
|
CC(O)C#CC(O)CO
|
CC(O)C#CC(O)CO
| true
|
CCC(C)CCC(C)C
| 130.143
| 32.5494
| -1.2762
| 3
| 3
|
|
11,793
| 4.14193
| 1.73113
| 1.60014
| 1.4736
| 67.06
| -0.24
| 0.0768
| 0.3168
| 873.2853
| 0.154611
| -384.903601
| -384.896447
| -384.895503
| -384.93497
| 27.813
|
COC12CC(C1)OC2
|
COC12COC(C1)C2
| false
|
CCC12CCC(C1)C2
|
C1OC2CC1C2
| 114.144
| 28.714
| 0.5642
| 2
| 0
|
23,202
| 2.403
| 1.4226
| 0.99429
| 0.9039
| 77.17
| -0.2306
| 0.0121
| 0.2428
| 1,207.0978
| 0.145744
| -438.99675
| -438.987792
| -438.986848
| -439.030524
| 33.265
|
COC12CC1CC2=NO
|
COC12CC1CC2=NO
| true
|
CCC1CC2CC12CC
|
N=C1CC2CC12
| 127.143
| 31.6855
| 0.6254
| 3
| 1
|
63,516
| 3.046
| 1.29858
| 1.2952
| 1.1998
| 84.01
| -0.2434
| 0.0761
| 0.3196
| 1,125.5275
| 0.181802
| -387.018499
| -387.009992
| -387.009048
| -387.051051
| 34.161
|
CC1(O)CC11C2CC1C2
|
CC1(O)CC12C1CC2C1
| false
|
CC1(C)CC12C1CC2C1
|
C1C2CC1C21CC1
| 124.183
| 33.8878
| 1.1673
| 1
| 1
|
86,351
| 2.57617
| 1.21421
| 0.9139
| 1.4183
| 84.28
| -0.2502
| 0.0517
| 0.3018
| 1,326.8844
| 0.180755
| -387.048815
| -387.039039
| -387.038095
| -387.083236
| 37.142
|
CC1CC(O)C1CC#C
|
C#CCC1C(C)CC1O
| false
|
CCCC1C(C)CC1C
|
C1CCC1
| 124.183
| 36.7278
| 1.0266
| 1
| 1
|
130,277
| 5.90085
| 0.99209
| 0.84994
| 4.0675
| 69.46
| -0.2257
| -0.0155
| 0.2101
| 1,274.5484
| 0.102978
| -466.191251
| -466.183276
| -466.182332
| -466.224281
| 29.005
|
NC1=NOC(NC=N)=N1
|
N=CNc1nc(N)no1
| false
|
CCCC1CCC(C)C1
|
c1ncon1
| 127.107
| 31.1168
| -0.32923
| 5
| 3
|
24,575
| 2.21771
| 2.10225
| 1.24804
| 0.5024
| 79.45
| -0.2104
| -0.0185
| 0.1919
| 977.7725
| 0.113638
| -416.803116
| -416.795677
| -416.794733
| -416.835209
| 27.886
|
O1C=NC=CC=CN=C1
|
c1ccncocnc1
| false
|
C1CCCCCCCC1
|
c1ccncocnc1
| 122.127
| 31.926
| 1.194
| 3
| 0
|
15,357
| 6.21132
| 0.911
| 0.87635
| 1.7713
| 70.69
| -0.2514
| 0.0512
| 0.3026
| 1,306.5132
| 0.141134
| -363.79256
| -363.783835
| -363.782891
| -363.826571
| 31.474
|
OCC1NC1CC#C
|
C#CCC1NC1CO
| false
|
CCCC1CC1CC
|
C1CN1
| 111.144
| 31.2475
| -0.6576
| 2
| 2
|
25,721
| 2.76634
| 1.57672
| 1.01102
| 1.7702
| 72.62
| -0.2159
| -0.043
| 0.1729
| 1,106.5693
| 0.112739
| -454.011409
| -454.002983
| -454.002039
| -454.044991
| 30.303
|
CC(=O)C1=C(N)N=CO1
|
CC(=O)c1ocnc1N
| false
|
CC(C)C1CCCC1C
|
c1cocn1
| 126.115
| 30.9199
| 0.4594
| 4
| 1
|
14,080
| 3.98273
| 1.62117
| 1.35976
| 4.3344
| 58.54
| -0.2736
| -0.0154
| 0.2582
| 908.6347
| 0.10601
| -419.677586
| -419.670296
| -419.669352
| -419.709286
| 26.196
|
CC1OC11COC1=O
|
CC1OC12COC2=O
| false
|
CC1CCC12CC2C
|
O=C1OCC12CO2
| 114.1
| 24.237
| -0.2993
| 3
| 0
|
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