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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
6,919
| 3.95578
| 1.19989
| 1.13386
| 3.9786
| 69.62
| -0.2693
| 0.0031
| 0.2724
| 1,123.5464
| 0.151132
| -384.954629
| -384.945685
| -384.944741
| -384.988387
| 31.988
|
CC1(C)CC1OC=O
|
CC1(C)CC1OC=O
| true
|
CCCC1CC1(C)C
|
C1CC1
| 114.144
| 29.335
| 0.9579
| 2
| 0
|
52,670
| 3.46001
| 0.8091
| 0.6781
| 3.0328
| 75.13
| -0.2515
| -0.0393
| 0.2122
| 1,619.1764
| 0.131403
| -458.93646
| -458.925716
| -458.924772
| -458.975224
| 36.172
|
CC#CC(O)C(O)C=O
|
CC#CC(O)C(O)C=O
| true
|
CCCC(C)C(C)CC
| 128.127
| 31.5276
| -1.0696
| 3
| 2
|
|
22,382
| 4.03157
| 1.07402
| 0.95454
| 1.1071
| 78.86
| -0.2427
| 0.0027
| 0.2454
| 1,263.8108
| 0.159501
| -419.165418
| -419.156922
| -419.155978
| -419.198324
| 33.031
|
CC12CC(CC1N2)=NO
|
CC12CC(=NO)CC1N2
| false
|
CCC1CC2CC2(C)C1
|
N=C1CC2NC2C1
| 126.159
| 33.7842
| 0.3409
| 3
| 2
|
41,402
| 2.55457
| 1.95683
| 1.41076
| 2.2499
| 73.9
| -0.2473
| 0.0715
| 0.3188
| 965.3996
| 0.161478
| -422.999035
| -422.991965
| -422.99102
| -423.030407
| 28.458
|
C1CC23COC2COC13
|
C1CC23COC2COC13
| true
|
C1CC2CCC23CCC13
|
C1CC23COC2COC13
| 126.155
| 31.147
| 0.5642
| 2
| 0
|
85,000
| 2.29862
| 1.54713
| 0.97179
| 4.4268
| 78.33
| -0.2182
| -0.0178
| 0.2004
| 1,193.1346
| 0.147386
| -439.139322
| -439.130012
| -439.129068
| -439.173618
| 34.461
|
CC1=C(N)C(O)CC1=O
|
CC1=C(N)C(O)CC1=O
| true
|
CC1CC(C)C(C)C1C
|
O=C1C=CCC1
| 127.143
| 32.5182
| -0.4472
| 3
| 2
|
22,588
| 3.50838
| 0.97761
| 0.83247
| 0.9052
| 86.31
| -0.237
| 0.015
| 0.252
| 1,441.6607
| 0.195163
| -404.342142
| -404.333041
| -404.332097
| -404.375738
| 35.551
|
CC1CCC(CC1)=NO
|
CC1CCC(=NO)CC1
| false
|
CCC1CCC(C)CC1
|
N=C1CCCCC1
| 127.187
| 36.8535
| 2.0267
| 2
| 1
|
36,022
| 1.91546
| 1.38226
| 0.95029
| 0.7114
| 86.15
| -0.2593
| 0.0485
| 0.3078
| 1,295.8796
| 0.15598
| -348.675507
| -348.665771
| -348.664826
| -348.710344
| 36.638
|
C#CCC1(CC#C)CC1
|
C#CCC1(CC#C)CC1
| true
|
CCCC1(CCC)CC1
|
C1CC1
| 118.179
| 38.567
| 1.8132
| 0
| 0
|
49,627
| 5.01368
| 1.00216
| 0.9259
| 3.9552
| 72.29
| -0.2463
| -0.0021
| 0.2442
| 1,239.7145
| 0.123143
| -437.826516
| -437.818793
| -437.817849
| -437.859114
| 28.846
|
O=CN1C2CC3(CO3)C12
|
O=CN1C2CC3(CO3)C21
| false
|
CCC1C2CC3(CC3)C12
|
C1OC12CC1NC12
| 125.127
| 28.779
| -0.6317
| 2
| 0
|
80,478
| 2.0335
| 1.66936
| 1.50148
| 2.355
| 81.28
| -0.213
| 0.0639
| 0.2769
| 1,073.1384
| 0.195013
| -404.329105
| -404.320119
| -404.319175
| -404.361976
| 35.476
|
CC1C2CC(O)C(C)N12
|
CC1C(O)CC2C(C)N12
| false
|
CC1CC2C(C)C2C1C
|
C1CC2CN2C1
| 127.187
| 35.1748
| 0.2122
| 2
| 1
|
45,417
| 2.63625
| 1.76623
| 1.74689
| 4.5194
| 71.01
| -0.2476
| -0.0135
| 0.2341
| 895.7899
| 0.139606
| -421.880963
| -421.87439
| -421.873445
| -421.911727
| 26.965
|
O=C1OC2CCC1C=C2
|
O=C1OC2C=CC1CC2
| false
|
CC1CC2CCC1CC2
|
O=C1OC2C=CC1CC2
| 124.139
| 31.744
| 0.878
| 2
| 0
|
20,484
| 5.23598
| 2.19599
| 1.56378
| 3.5441
| 52.15
| -0.2374
| -0.0071
| 0.2303
| 718.7169
| 0.073792
| -434.491703
| -434.486033
| -434.485089
| -434.522208
| 20.563
|
C1OC2=CON=C2O1
|
c1onc2c1OCO2
| false
|
C1CC2CCCC2C1
|
c1onc2c1OCO2
| 113.072
| 22.626
| 0.4033
| 4
| 0
|
52,863
| 2.17979
| 0.91021
| 0.67618
| 2.1366
| 88.82
| -0.2417
| 0.0099
| 0.2516
| 1,698.0901
| 0.131584
| -384.615697
| -384.604974
| -384.60403
| -384.658601
| 35.435
|
CC#CC1(CO1)C#CC
|
CC#CC1(C#CC)CO1
| false
|
CCCC1(CCC)CC1
|
C1CO1
| 120.151
| 35.583
| 0.802
| 1
| 0
|
84,268
| 3.07537
| 1.51426
| 1.07973
| 4.6518
| 72.49
| -0.2195
| -0.0182
| 0.2013
| 1,078.7531
| 0.124887
| -437.886321
| -437.87844
| -437.877496
| -437.918986
| 29.361
|
OC1C=C2CCN2C1=O
|
O=C1C(O)C=C2CCN12
| false
|
CC1CC2CCC2C1C
|
O=C1CC=C2CCN12
| 125.127
| 30.4198
| -0.5229
| 2
| 1
|
77,811
| 2.4878
| 1.52384
| 1.34765
| 4.2617
| 68.16
| -0.2574
| 0.0001
| 0.2576
| 1,029.7875
| 0.136028
| -458.992167
| -458.984056
| -458.983112
| -459.024559
| 30.982
|
CC12COC(=O)C1C2O
|
CC12COC(=O)C1C2O
| true
|
CC1CCC2(C)C(C)C12
|
O=C1OCC2CC12
| 128.127
| 28.5628
| -0.4598
| 3
| 1
|
19,927
| 4.54025
| 2.20566
| 1.79184
| 2.4246
| 62.44
| -0.2504
| -0.0193
| 0.231
| 726.3652
| 0.108476
| -382.46671
| -382.460975
| -382.46003
| -382.496414
| 22.679
|
C1OC2C3OC3C=C12
|
C1=C2COC2C2OC12
| false
|
C1CC2C1CC1CC12
|
C1=C2COC2C2OC12
| 110.112
| 26.484
| 0.0926
| 2
| 0
|
70,511
| 2.35603
| 1.95149
| 1.25037
| 3.1277
| 78.89
| -0.2323
| -0.0518
| 0.1805
| 1,023.8291
| 0.148191
| -401.958474
| -401.950519
| -401.949574
| -401.990693
| 30.908
|
CC12CN1CC=CC2=O
|
CC12CN1CC=CC2=O
| true
|
CC1CCCC2CC12C
|
O=C1C=CCN2CC12
| 123.155
| 34.125
| 0.1996
| 2
| 0
|
41,466
| 3.27536
| 1.60299
| 1.2581
| 1.647
| 81.69
| -0.2269
| 0.0128
| 0.2397
| 1,027.8762
| 0.161036
| -385.84971
| -385.842533
| -385.841589
| -385.881212
| 28.981
|
C1OC2CC3=CCCC123
|
C1=C2CC3OCC23CC1
| false
|
C1CC2CC3CCC23C1
|
C1=C2CC3OCC23CC1
| 122.167
| 34.107
| 1.4955
| 1
| 0
|
57,017
| 2.46386
| 1.3408
| 0.90916
| 2.7045
| 78.64
| -0.2589
| 0.0234
| 0.2823
| 1,263.1989
| 0.146046
| -401.912187
| -401.902971
| -401.902026
| -401.94656
| 33.767
|
CC(C#C)C1COC1=N
|
C#CC(C)C1COC1=N
| false
|
CCC(C)C1CCC1C
|
N=C1CCO1
| 123.155
| 35.1657
| 0.87937
| 2
| 1
|
24,682
| 3.8358
| 1.72162
| 1.21227
| 4.3494
| 73.53
| -0.2053
| -0.0183
| 0.1871
| 958.1688
| 0.116176
| -416.8446
| -416.838092
| -416.837148
| -416.875531
| 25.601
|
C1OC2=NC=CN2C=C1
|
C1=Cn2ccnc2OC1
| false
|
C1CCC2CCCC2C1
|
C1=Cn2ccnc2OC1
| 122.127
| 33.052
| 0.7462
| 3
| 0
|
27,399
| 2.03377
| 1.87817
| 0.97644
| 4.3624
| 69.01
| -0.2037
| 0.0087
| 0.2124
| 1,108.4711
| 0.103043
| -470.060082
| -470.052466
| -470.051522
| -470.092103
| 29.371
|
OC1=CC(=N)N=C(O)N1
|
N=c1cc(O)[nH]c(O)n1
| false
|
CC1CC(C)CC(C)C1
|
N=c1cc[nH]cn1
| 127.103
| 27.772
| -0.69963
| 4
| 4
|
95,644
| 2.18272
| 1.74524
| 1.02446
| 3.0048
| 81.08
| -0.2248
| 0.0231
| 0.2479
| 1,193.0504
| 0.183643
| -420.411919
| -420.402943
| -420.401999
| -420.445658
| 34.135
|
CC1N(C)CCOC1=N
|
CC1C(=N)OCCN1C
| false
|
CC1CCCC(C)C1C
|
N=C1CNCCO1
| 128.175
| 35.7707
| 0.31417
| 3
| 1
|
4,123
| 3.81425
| 1.66419
| 1.30462
| 0.9404
| 69.67
| -0.2287
| 0.0058
| 0.2345
| 943.9272
| 0.129493
| -379.835651
| -379.827879
| -379.826935
| -379.867524
| 29.116
|
CC12CN1CC2=NO
|
CC12CN1CC2=NO
| true
|
CCC1CC2CC12C
|
N=C1CN2CC12
| 112.132
| 29.1995
| -0.0955
| 3
| 1
|
57,615
| 3.55529
| 1.0144
| 0.95076
| 4.931
| 72
| -0.2835
| 0.0294
| 0.3129
| 1,271.0584
| 0.145453
| -439.079917
| -439.070543
| -439.069599
| -439.114143
| 34.473
|
CC(O)(CC#N)C1CO1
|
CC(O)(CC#N)C1CO1
| true
|
CCCC(C)(C)C1CC1
|
C1CO1
| 127.143
| 30.5938
| 0.04988
| 3
| 1
|
27,106
| 3.1503
| 1.18853
| 0.88994
| 2.9982
| 75.24
| -0.2157
| 0.007
| 0.2227
| 1,269.9537
| 0.123629
| -437.909687
| -437.901074
| -437.90013
| -437.944056
| 30.486
|
CC1=C(OC=N)OC=C1
|
Cc1ccoc1OC=N
| false
|
CCCC1CCCC1C
|
c1ccoc1
| 125.127
| 32.8567
| 1.57389
| 3
| 1
|
32,848
| 6.33478
| 0.77018
| 0.69958
| 2.114
| 81.86
| -0.1652
| 0.0527
| 0.2179
| 1,630.1908
| 0.159768
| -419.224664
| -419.215201
| -419.214257
| -419.259507
| 34.88
|
CCNC1=CC(N)=CO1
|
CCNc1cc(N)co1
| false
|
CCCC1CCC(C)C1
|
c1ccoc1
| 126.159
| 37.2841
| 1.2936
| 3
| 2
|
94,370
| 2.91219
| 1.44244
| 1.24666
| 0.8213
| 74.38
| -0.2387
| 0.0713
| 0.31
| 1,078.7985
| 0.158413
| -422.967514
| -422.959378
| -422.958434
| -423.000529
| 31.165
|
CC1COC11CC2OC12
|
CC1COC12CC1OC12
| false
|
CC1CCC12CC1CC12
|
C1CC2(CC3OC32)O1
| 126.155
| 31.125
| 0.5626
| 2
| 0
|
126,419
| 2.93239
| 1.23768
| 0.93887
| 1.1041
| 79.51
| -0.2029
| 0.0294
| 0.2323
| 1,292.4025
| 0.158771
| -419.238992
| -419.229021
| -419.228077
| -419.274427
| 35.299
|
CCC1=NNC(C)=C1O
|
CCc1n[nH]c(C)c1O
| false
|
CCC1CCC(C)C1C
|
c1cn[nH]c1
| 126.159
| 34.3675
| 0.98612
| 2
| 2
|
10,675
| 2.49156
| 2.29252
| 1.32444
| 2.022
| 66.67
| -0.2512
| -0.0286
| 0.2226
| 920.7208
| 0.127993
| -383.763845
| -383.755531
| -383.754587
| -383.797308
| 29.779
|
CC(=O)C1(CC1)C=O
|
CC(=O)C1(C=O)CC1
| false
|
CCC1(C(C)C)CC1
|
C1CC1
| 112.128
| 28.412
| 0.5545
| 2
| 0
|
65,089
| 2.97926
| 1.29402
| 1.15516
| 0.2644
| 89.34
| -0.2368
| 0.0882
| 0.325
| 1,206.2316
| 0.206126
| -351.118586
| -351.109781
| -351.108837
| -351.15198
| 35.241
|
CC1(CC1)C12CC1CC2
|
CC1(C23CCC2C3)CC1
| false
|
CC1(C23CCC2C3)CC1
|
C1CC1C12CCC1C2
| 122.211
| 37.115
| 2.5866
| 0
| 0
|
98,889
| 3.78238
| 0.97433
| 0.80515
| 3.8109
| 83.94
| -0.2288
| 0.0398
| 0.2686
| 1,484.8521
| 0.195181
| -404.404262
| -404.394628
| -404.393684
| -404.439611
| 34.805
|
CCC(=O)N1CCCC1
|
CCC(=O)N1CCCC1
| true
|
CCC(C)C1CCCC1
|
C1CCNC1
| 127.187
| 36.105
| 1.0188
| 1
| 0
|
99,700
| 1.49247
| 1.25956
| 0.8122
| 1.7274
| 90.77
| -0.247
| 0.0505
| 0.2975
| 1,580.1799
| 0.202373
| -388.280531
| -388.268755
| -388.267811
| -388.318476
| 41.433
|
CCC(C#CC)C(C)O
|
CC#CC(CC)C(C)O
| false
|
CCCC(CC)C(C)C
| 126.199
| 38.9118
| 1.4167
| 1
| 1
|
|
83,431
| 2.9987
| 1.21882
| 1.07909
| 1.3036
| 82.96
| -0.2293
| 0.0767
| 0.306
| 1,222.4715
| 0.182842
| -387.041771
| -387.033135
| -387.032191
| -387.075117
| 33.809
|
OC1C2CCC12C1CC1
|
OC1C2CCC12C1CC1
| true
|
CC1C2CCC12C1CC1
|
C1CC1C12CCC1C2
| 124.183
| 33.8878
| 1.1673
| 1
| 1
|
67,354
| 3.00187
| 1.95084
| 1.36066
| 1.4968
| 66
| -0.2414
| 0.0052
| 0.2465
| 899.295
| 0.113624
| -453.877968
| -453.871131
| -453.870187
| -453.908916
| 27.648
|
NC12C3OC1C3OC2=N
|
N=C1OC2C3OC2C13N
| false
|
CC1CC2C3CC2C13C
|
N=C1OC2C3OC2C13
| 126.115
| 28.1791
| -1.15903
| 4
| 2
|
3,784
| 7.86683
| 2.00312
| 1.62499
| 4.0423
| 56.14
| -0.2023
| 0.007
| 0.2093
| 729.4535
| 0.10403
| -336.805704
| -336.799304
| -336.79836
| -336.836067
| 22.928
|
CNC1=CNN=N1
|
CNc1c[nH]nn1
| false
|
CCC1CCCC1
|
c1c[nH]nn1
| 98.109
| 25.9294
| -0.1536
| 3
| 2
|
115,187
| 3.15077
| 1.09439
| 0.97782
| 4.1646
| 82
| -0.2386
| -0.0319
| 0.2067
| 1,297.1991
| 0.172866
| -403.202637
| -403.193907
| -403.192963
| -403.236298
| 33.041
|
CCC1CNC(=O)C=C1
|
CCC1C=CC(=O)NC1
| false
|
CCC1CCC(C)CC1
|
O=C1C=CCCN1
| 125.171
| 35.9307
| 0.6986
| 1
| 1
|
131,988
| 4.74925
| 1.1624
| 0.93438
| 4.4807
| 58.18
| -0.2719
| -0.1165
| 0.1553
| 1,119.0153
| 0.065662
| -521.901921
| -521.894655
| -521.893711
| -521.934524
| 25.767
|
NC1=NOC(=N1)N(=O)=O
|
Nc1noc([N+](=O)[O-])n1
| false
|
CC1CCC(C(C)C)C1
|
c1ncon1
| 130.063
| 25.3648
| -0.44
| 6
| 1
|
101,597
| 4.67839
| 0.68895
| 0.62549
| 2.1311
| 73.19
| -0.2587
| 0.0281
| 0.2868
| 1,773.8232
| 0.169389
| -477.420225
| -477.409851
| -477.408907
| -477.456198
| 37.031
|
COC(=N)CC(O)CO
|
COC(=N)CC(O)CO
| true
|
CCC(C)CC(C)CC
| 133.147
| 32.4453
| -0.64663
| 4
| 3
|
|
38,117
| 2.49498
| 2.20697
| 1.59778
| 1.6233
| 79.31
| -0.2334
| 0.0041
| 0.2375
| 904.0414
| 0.162881
| -385.861199
| -385.854695
| -385.853751
| -385.891538
| 28.14
|
C1C2C=CC3CC12CO3
|
C1=CC2CC23COC1C3
| false
|
C1CC2CC23CCC1C3
|
C1=CC2CC23COC1C3
| 122.167
| 34.037
| 1.3514
| 1
| 0
|
13,287
| 7.04245
| 0.77782
| 0.73845
| 2.1389
| 72.11
| -0.244
| 0.0763
| 0.3204
| 1,548.4527
| 0.176155
| -386.10375
| -386.094591
| -386.093647
| -386.138986
| 31.271
|
COCCC1COC1
|
COCCC1COC1
| true
|
CCCCC1CCC1
|
C1COC1
| 116.16
| 30.802
| 0.6693
| 2
| 0
|
106,304
| 3.6154
| 1.16263
| 1.0961
| 1.1683
| 78.26
| -0.2382
| 0.0631
| 0.3012
| 1,209.8102
| 0.182124
| -424.212827
| -424.204099
| -424.203155
| -424.245767
| 34.568
|
CCC12CC(O)(C1)CO2
|
CCC12CC(O)(CO1)C2
| false
|
CCC12CCC(C)(C1)C2
|
C1OC2CC1C2
| 128.171
| 33.1578
| 0.6903
| 2
| 1
|
54,019
| 2.16944
| 1.55454
| 1.04697
| 2.0771
| 68.98
| -0.253
| -0.0367
| 0.2163
| 1,148.714
| 0.122842
| -471.256191
| -471.246758
| -471.245814
| -471.291027
| 33.522
|
CC(=O)N(C=O)C(N)=N
|
CC(=O)N(C=O)C(=N)N
| false
|
CCC(C(C)C)C(C)C
| 129.119
| 30.4981
| -1.11523
| 3
| 2
|
|
45,750
| 2.79705
| 1.41727
| 1.08993
| 2.875
| 73.36
| -0.2442
| -0.0218
| 0.2224
| 1,120.1062
| 0.135489
| -421.827475
| -421.819502
| -421.818557
| -421.861152
| 29.479
|
O=C1CC=CC1C1CO1
|
O=C1CC=CC1C1CO1
| true
|
CC1CCCC1C1CC1
|
O=C1CC=CC1C1CO1
| 124.139
| 31.994
| 0.5304
| 2
| 0
|
87,389
| 2.05762
| 1.46432
| 1.0516
| 1.4835
| 85.85
| -0.2415
| 0.0692
| 0.3107
| 1,270.3416
| 0.204172
| -388.269541
| -388.259639
| -388.258695
| -388.304027
| 37.96
|
CC1CC(C)C11CC1O
|
CC1CC(C)C12CC2O
| false
|
CC1CC(C)C12CC2C
|
C1CC2(C1)CC2
| 126.199
| 36.0018
| 1.4133
| 1
| 1
|
39,852
| 3.06406
| 1.85504
| 1.5074
| 1.5848
| 78.16
| -0.2364
| 0.0807
| 0.3171
| 932.3824
| 0.161622
| -385.827495
| -385.820968
| -385.820024
| -385.858045
| 28.003
|
C1CC11C2CC3C2OC13
|
C1C2C3OC2C2(CC2)C13
| false
|
C1C2C3CC2C2(CC2)C13
|
C1C2C3OC2C2(CC2)C13
| 122.167
| 31.925
| 1.1837
| 1
| 0
|
100,802
| 3.88563
| 0.72752
| 0.70197
| 0.8584
| 81.05
| -0.2555
| 0.0489
| 0.3044
| 1,666.613
| 0.178474
| -424.185049
| -424.173746
| -424.172802
| -424.221749
| 40.425
|
CC(CO)C(O)CC#C
|
C#CCC(O)C(C)CO
| false
|
CCCC(C)C(C)CC
| 128.171
| 35.7066
| -0.001
| 2
| 2
|
|
42,084
| 3.78468
| 1.28259
| 1.24409
| 0.9962
| 76.05
| -0.2394
| 0.0289
| 0.2683
| 1,088.3696
| 0.160406
| -423.041857
| -423.034105
| -423.033161
| -423.075113
| 29.766
|
C1COC2(CC=CC2)O1
|
C1=CCC2(C1)OCCO2
| false
|
C1CCC2(C1)CCCC2
|
C1=CCC2(C1)OCCO2
| 126.155
| 33.009
| 1.0795
| 2
| 0
|
3,305
| 6.16472
| 2.18423
| 1.93699
| 5.0994
| 54.15
| -0.2789
| 0.0204
| 0.2993
| 652.1015
| 0.090689
| -323.344889
| -323.339112
| -323.338168
| -323.374574
| 21.132
|
N#CC1CC2OC12
|
N#CC1CC2OC12
| true
|
CCC1CC2CC12
|
C1CC2OC12
| 95.101
| 22.381
| 0.29728
| 2
| 0
|
69,465
| 5.19094
| 0.80969
| 0.76194
| 3.3338
| 77.26
| -0.2458
| -0.0191
| 0.2266
| 1,500.649
| 0.156692
| -423.004368
| -422.995265
| -422.994321
| -423.039024
| 33.102
|
CC12CC(CC=O)C1O2
|
CC12CC(CC=O)C1O2
| true
|
CCCC1CC2(C)CC12
|
C1CC2OC12
| 126.155
| 32.066
| 0.7528
| 2
| 0
|
49,176
| 4.00568
| 1.13148
| 0.94828
| 2.8175
| 82.33
| -0.2321
| -0.0592
| 0.1729
| 1,221.9171
| 0.14903
| -401.945286
| -401.937603
| -401.936659
| -401.977643
| 29.562
|
O=CC1=CC2CN2CC1
|
O=CC1=CC2CN2CC1
| true
|
CCC1CCC2CC2C1
|
C1=CC2CN2CC1
| 123.155
| 34.125
| 0.1996
| 2
| 0
|
17,524
| 4.48274
| 1.68314
| 1.56428
| 1.5407
| 71.01
| -0.2421
| 0.0676
| 0.3097
| 875.6924
| 0.1547
| -347.745262
| -347.738171
| -347.737227
| -347.776485
| 27.938
|
OCC12CC3C(C1)C23
|
OCC12CC3C(C1)C32
| false
|
CCC12CC3C(C1)C32
|
C1C2CC3C1C23
| 110.156
| 29.2228
| 0.6347
| 1
| 1
|
108,477
| 2.13019
| 1.57987
| 1.24198
| 1.5237
| 84.91
| -0.237
| 0.0684
| 0.3053
| 1,177.4975
| 0.205221
| -388.272408
| -388.263004
| -388.26206
| -388.306515
| 35.866
|
CCC12OCC1CC2C
|
CCC12OCC1CC2C
| true
|
CCC12CCC1CC2C
|
C1CC2OCC12
| 126.199
| 36.245
| 1.8214
| 1
| 0
|
84,333
| 3.13992
| 1.4674
| 1.02536
| 1.5852
| 67.47
| -0.2767
| -0.0632
| 0.2135
| 1,074.9033
| 0.101115
| -473.867803
| -473.860253
| -473.859309
| -473.900187
| 28.324
|
OC1C=CC(=N)OC1=O
|
N=C1C=CC(O)C(=O)O1
| false
|
CC1CCC(C)C(C)C1
|
N=C1C=CCC(=O)O1
| 127.099
| 28.9655
| -0.56243
| 4
| 2
|
6,368
| 4.7194
| 1.04943
| 0.95805
| 3.1553
| 65.38
| -0.2675
| 0.0072
| 0.2746
| 1,259.0924
| 0.150967
| -422.119421
| -422.109898
| -422.108954
| -422.154209
| 33.229
|
CC(C)OC(=O)CO
|
CC(C)OC(=O)CO
| true
|
CCC(C)CC(C)C
| 118.132
| 28.3138
| -0.0697
| 3
| 1
|
|
10,013
| 4.27891
| 1.17842
| 0.92925
| 0.2063
| 72.53
| -0.2401
| -0.0857
| 0.1544
| 1,187.1744
| 0.117128
| -395.986255
| -395.977365
| -395.976421
| -396.020416
| 30.043
|
CN=C(NC=N)C=O
|
CN=C(C=O)NC=N
| false
|
CCCC(CC)CC
| 113.12
| 31.3424
| -0.58973
| 3
| 2
|
|
21,589
| 3.58517
| 2.35315
| 1.42101
| 3.0296
| 61.84
| -0.2283
| -0.0527
| 0.1756
| 784.6617
| 0.086015
| -410.853965
| -410.847396
| -410.846451
| -410.884528
| 24.603
|
NC1=CN=NNC1=O
|
Nc1cnn[nH]c1=O
| false
|
CC1CCCCC1C
|
O=c1ccnn[nH]1
| 112.092
| 27.0651
| -1.2529
| 4
| 2
|
20,302
| 4.14723
| 1.71867
| 1.58427
| 2.5294
| 70.95
| -0.2182
| 0.069
| 0.2873
| 880.6339
| 0.15604
| -343.895816
| -343.888773
| -343.887829
| -343.927434
| 27.134
|
C1NC1C1C2CCN12
|
C1NC1C1C2CCN21
| false
|
C1CC1C1C2CCC21
|
C1NC1C1C2CCN21
| 110.16
| 30.6897
| -0.5853
| 2
| 1
|
9,303
| 5.86629
| 0.89607
| 0.8386
| 5.0998
| 74.26
| -0.2566
| -0.0387
| 0.2179
| 1,374.0942
| 0.141318
| -360.058962
| -360.049657
| -360.048713
| -360.0934
| 32.618
|
CCCN=C(N)C#N
|
CCCN=C(N)C#N
| true
|
CCCCC(C)CC
| 111.148
| 32.3934
| 0.27718
| 2
| 1
|
|
21,086
| 3.82751
| 2.04651
| 1.34486
| 3.4023
| 63.09
| -0.284
| -0.0597
| 0.2243
| 832.6318
| 0.086123
| -373.737491
| -373.730662
| -373.729718
| -373.769051
| 23.442
|
CN1N=CN=C1C#N
|
Cn1ncnc1C#N
| false
|
CCC1CCCC1C
|
c1nc[nH]n1
| 108.104
| 25.718
| -0.31322
| 4
| 0
|
24,926
| 5.26149
| 1.36857
| 1.08737
| 2.747
| 66.94
| -0.1913
| 0.01
| 0.2013
| 1,010.665
| 0.091369
| -452.757133
| -452.750481
| -452.749537
| -452.788163
| 25.895
|
N=C1NC2=C(OC=C2)O1
|
N=c1[nH]c2ccoc2o1
| false
|
CC1CC2CCCC2C1
|
N=c1[nH]c2ccoc2o1
| 124.099
| 28.6854
| 0.83337
| 3
| 2
|
92,510
| 2.7006
| 1.4407
| 1.03353
| 1.9788
| 86.15
| -0.2251
| 0.0128
| 0.2379
| 1,212.972
| 0.182493
| -387.068313
| -387.059562
| -387.058617
| -387.101459
| 33.647
|
CC1CC2OCC2=C1C
|
CC1=C2COC2CC1C
| false
|
CC1CC2CCC2C1C
|
C1=C2COC2CC1
| 124.183
| 36.221
| 1.7415
| 1
| 0
|
56,766
| 2.69451
| 1.30518
| 1.079
| 2.1935
| 75.48
| -0.2665
| 0.0295
| 0.2959
| 1,170.7999
| 0.146778
| -401.930819
| -401.922116
| -401.921172
| -401.964584
| 32.139
|
CC(C#N)C12CCC1O2
|
CC(C#N)C12CCC1O2
| true
|
CCC(C)C12CCC1C2
|
C1CC2OC12
| 123.155
| 31.615
| 1.07748
| 2
| 0
|
97,210
| 2.41103
| 1.6011
| 1.06137
| 2.7715
| 75.6
| -0.2456
| 0.0084
| 0.254
| 1,153.6072
| 0.147334
| -439.077254
| -439.068591
| -439.067647
| -439.111443
| 31.198
|
CN=C1OCCC11CO1
|
CN=C1OCCC12CO2
| false
|
CCC1CCCC12CC2
|
N=C1OCCC12CO2
| 127.143
| 32.611
| 0.204
| 3
| 0
|
20,754
| 5.5925
| 1.60094
| 1.25435
| 5.4891
| 63.74
| -0.2665
| -0.0844
| 0.1821
| 907.1501
| 0.095186
| -398.613502
| -398.606682
| -398.605738
| -398.644577
| 25.096
|
CC1=NOC(=O)C=C1
|
Cc1ccc(=O)on1
| false
|
CC1CCC(C)CC1
|
O=c1cccno1
| 111.1
| 27.51
| 0.34322
| 3
| 0
|
23,203
| 2.12713
| 1.54101
| 0.99293
| 1.8995
| 76.74
| -0.2386
| 0.0075
| 0.246
| 1,195.2351
| 0.146837
| -439.008117
| -438.999324
| -438.99838
| -439.041768
| 33.115
|
OCC12CC1CC2=NO
|
OCC12CC1CC2=NO
| true
|
CCC1CC2CC12CC
|
N=C1CC2CC12
| 127.143
| 31.4643
| 0.2189
| 3
| 2
|
71,652
| 3.10273
| 1.9225
| 1.64044
| 2.7197
| 72.83
| -0.2267
| 0.0693
| 0.2961
| 873.5261
| 0.150066
| -401.896401
| -401.889861
| -401.888917
| -401.926785
| 27.931
|
OC12CC3C4C(C1)N4C23
|
OC12CC3C4C(C1)N4C32
| false
|
CC12CC3C4C(C1)C2C34
|
C1C2CC3C4C1C2N34
| 123.155
| 30.8768
| -0.4239
| 2
| 1
|
108,570
| 2.33249
| 1.32689
| 1.14584
| 1.2674
| 85.41
| -0.2525
| 0.0762
| 0.3287
| 1,233.5694
| 0.206624
| -388.290682
| -388.28112
| -388.280176
| -388.32496
| 36.127
|
CC1C2CCCC12CO
|
CC1C2CCCC12CO
| true
|
CCC12CCCC1C2C
|
C1CC2CC2C1
| 126.199
| 36.0238
| 1.4149
| 1
| 1
|
63,446
| 1.85073
| 1.79856
| 1.09124
| 5.2518
| 78.72
| -0.2964
| -0.0115
| 0.285
| 1,136.6513
| 0.134267
| -380.893545
| -380.884169
| -380.883225
| -380.92731
| 34.231
|
CC1(C)CC1(C#N)C#N
|
CC1(C)CC1(C#N)C#N
| true
|
CCC1(CC)CC1(C)C
|
C1CC1
| 120.155
| 32.057
| 1.44986
| 2
| 0
|
79,660
| 2.80712
| 1.5387
| 1.2309
| 5.0607
| 74.68
| -0.2297
| -0.0012
| 0.2285
| 1,030.011
| 0.123736
| -396.822839
| -396.814934
| -396.813989
| -396.855245
| 30.016
|
CN1C2C3NC3C12C#N
|
CN1C2C3NC3C21C#N
| false
|
CCC12C(C)C1C1CC12
|
N1C2C1C1NC21
| 121.143
| 30.6067
| -1.08322
| 3
| 1
|
3,726
| 6.97654
| 1.88583
| 1.6273
| 2.8569
| 58.67
| -0.2611
| -0.0058
| 0.2552
| 767.4371
| 0.114278
| -324.579943
| -324.573481
| -324.572537
| -324.610824
| 23.126
|
CCC1=NOC=C1
|
CCc1ccon1
| false
|
CCC1CCCC1
|
c1cnoc1
| 97.117
| 25.881
| 1.237
| 2
| 0
|
123,039
| 4.95691
| 0.49772
| 0.47644
| 2.3868
| 83.36
| -0.2525
| 0.0815
| 0.334
| 2,303.1986
| 0.203965
| -425.403001
| -425.392107
| -425.391162
| -425.44031
| 38.912
|
OCCCCC1CC1O
|
OCCCCC1CC1O
| true
|
CCCCCC1CC1C
|
C1CC1
| 130.187
| 35.0506
| 0.5298
| 2
| 2
|
37,180
| 3.85321
| 1.66953
| 1.52331
| 1.5233
| 74.14
| -0.2187
| 0.069
| 0.2877
| 908.8018
| 0.14995
| -401.83421
| -401.82808
| -401.827135
| -401.86421
| 27.022
|
C1CC23CC(C4OC24)N13
|
C1CC23CC(C4OC42)N13
| false
|
C1CC23CC(C4CC42)C13
|
C1CC23CC(C4OC42)N13
| 123.155
| 31.12
| -0.0158
| 2
| 0
|
49,453
| 3.35783
| 1.28618
| 1.13992
| 2.3721
| 71.48
| -0.2428
| -0.0375
| 0.2054
| 1,061.91
| 0.112185
| -420.613319
| -420.605953
| -420.605009
| -420.64563
| 27.771
|
O=CC1C2C=CC1C2=O
|
O=CC1C2C=CC1C2=O
| true
|
CCC1C2CCC1C2C
|
O=C1C2C=CC1C2
| 122.123
| 30.681
| 0.1864
| 2
| 0
|
84,661
| 2.41439
| 1.82765
| 1.39345
| 3.2552
| 71.76
| -0.241
| -0.0087
| 0.2324
| 974.4191
| 0.150541
| -439.067034
| -439.059669
| -439.058725
| -439.09839
| 30.299
|
OC1C=CC2NC2C1O
|
OC1C=CC2NC2C1O
| true
|
CC1CCC2CC2C1C
|
C1=CC2NC2CC1
| 127.143
| 31.8653
| -1.3816
| 3
| 3
|
98,796
| 2.88003
| 1.12924
| 0.89784
| 2.164
| 77.8
| -0.2445
| -0.0384
| 0.206
| 1,342.5931
| 0.156603
| -423.063559
| -423.053967
| -423.053023
| -423.099315
| 33.984
|
CCC(=O)C1CCC1=O
|
CCC(=O)C1CCC1=O
| true
|
CCC(C)C1CCC1C
|
O=C1CCC1
| 126.155
| 33.029
| 0.9446
| 2
| 0
|
41,660
| 3.28897
| 1.87964
| 1.85835
| 1.6041
| 79.55
| -0.2327
| 0.0916
| 0.3243
| 869.3972
| 0.176996
| -366.027044
| -366.02115
| -366.020206
| -366.056876
| 26.273
|
C1CC2C3CC4C(C13)N24
|
C1CC2C3CC4C(C13)N24
| true
|
C1CC2C3CC4C(C13)C24
|
C1CC2C3CC4C(C13)N24
| 121.183
| 34.034
| 0.8513
| 1
| 0
|
83,552
| 2.86203
| 1.33595
| 1.1417
| 0.7964
| 88.8
| -0.2474
| 0.0552
| 0.3026
| 1,174.3076
| 0.183742
| -349.917798
| -349.909528
| -349.908584
| -349.950106
| 33.538
|
CC1C2CCC1C2C#C
|
C#CC1C2CCC1C2C
| false
|
CCC1C2CCC1C2C
|
C1CC2CC1C2
| 120.195
| 37.701
| 1.9117
| 0
| 0
|
51,246
| 5.25174
| 0.82502
| 0.71333
| 11.5814
| 105.83
| -0.1216
| -0.0476
| 0.074
| 1,495.1554
| 0.12391
| -434.057513
| -434.048571
| -434.047627
| -434.091047
| 33.724
|
[NH2+]=CNC1=CC(=O)N[CH-]1
|
[NH2+]=CNc1cc(=O)[nH][cH-]1
| false
|
CCCC1CCC(C)C1
|
O=c1cc[cH-][nH]1
| 125.131
| 34.2678
| -1.7069
| 1
| 3
|
37,131
| 3.22018
| 1.65893
| 1.60878
| 1.9826
| 76.91
| -0.2428
| 0.0865
| 0.3293
| 939.0659
| 0.1617
| -385.840924
| -385.834184
| -385.833239
| -385.871602
| 28.557
|
C1C2C1C13CCCC21O3
|
C1CC23OC2(C1)C1CC13
| false
|
C1CC23CC2(C1)C1CC13
|
C1CC23OC2(C1)C1CC13
| 122.167
| 31.995
| 1.3278
| 1
| 0
|
81,320
| 3.94275
| 1.14553
| 1.06241
| 1.3809
| 88.69
| -0.2123
| -0.0262
| 0.1861
| 1,192.097
| 0.147038
| -364.721696
| -364.71372
| -364.712776
| -364.753847
| 31.845
|
CN1C2CC1C(=C2)C#C
|
C#CC1=CC2CC1N2C
| false
|
CCC1CC2CC1C2C
|
C1=CC2CC1N2
| 119.167
| 36.872
| 0.6323
| 1
| 0
|
131,067
| 5.56553
| 1.02452
| 0.87167
| 2.3991
| 65
| -0.2595
| -0.0939
| 0.1656
| 1,199.4677
| 0.077966
| -468.826824
| -468.819733
| -468.818788
| -468.859226
| 24.745
|
O=COC1=CN=CN=N1
|
O=COc1cncnn1
| false
|
CCCC1CCCCC1
|
c1cnncn1
| 125.087
| 26.519
| -0.5932
| 5
| 0
|
103,651
| 2.50485
| 1.1793
| 1.08068
| 1.769
| 86.88
| -0.2486
| 0.0103
| 0.2589
| 1,294.9304
| 0.205166
| -388.307181
| -388.297306
| -388.296362
| -388.341906
| 37.881
|
CCC1(C)CC(O)C=C1
|
CCC1(C)C=CC(O)C1
| false
|
CCC1(C)CCC(C)C1
|
C1=CCCC1
| 126.199
| 38.1618
| 1.7235
| 1
| 1
|
115,536
| 2.51609
| 1.12117
| 1.01432
| 3.7472
| 80.2
| -0.2469
| 0.0256
| 0.2726
| 1,303.3193
| 0.171423
| -399.315147
| -399.305517
| -399.304572
| -399.349632
| 35.63
|
CCC1NCC1(N)C#N
|
CCC1NCC1(N)C#N
| true
|
CCC1CCC1(C)CC
|
C1CNC1
| 125.175
| 34.6131
| -0.41072
| 3
| 2
|
96,450
| 2.4016
| 1.63027
| 1.11689
| 1.0826
| 78.29
| -0.2457
| 0.0845
| 0.3302
| 1,149.4663
| 0.183966
| -424.216018
| -424.207661
| -424.206716
| -424.248789
| 32.593
|
CC1COCCC2OC12
|
CC1COCCC2OC12
| true
|
CC1CCCCC2CC12
|
C1CC2OC2CCO1
| 128.171
| 33.261
| 0.8102
| 2
| 0
|
1,501
| 6.93597
| 1.39092
| 1.17571
| 4.0629
| 53.34
| -0.2881
| -0.0882
| 0.1998
| 938.5369
| 0.087438
| -360.510716
| -360.502986
| -360.502042
| -360.543333
| 24.938
|
COCC(=O)C#N
|
COCC(=O)C#N
| true
|
CCCC(C)CC
| 99.089
| 22.496
| -0.27452
| 3
| 0
|
|
4,919
| 6.68392
| 1.21765
| 1.03923
| 0.8689
| 67.97
| -0.1616
| 0.071
| 0.2326
| 1,096.6561
| 0.130996
| -379.939887
| -379.931549
| -379.930605
| -379.972288
| 30.745
|
CNC1=CNC(O)=C1
|
CNc1c[nH]c(O)c1
| false
|
CCC1CCC(C)C1
|
c1cc[nH]c1
| 112.132
| 32.0042
| 0.762
| 2
| 3
|
29,889
| 3.26008
| 1.4734
| 1.02135
| 4.3462
| 73.8
| -0.2356
| -0.0417
| 0.1939
| 1,101.4859
| 0.113598
| -454.012308
| -454.004265
| -454.003321
| -454.045929
| 28.889
|
CN1C=CC(=N)OC1=O
|
Cn1ccc(=N)oc1=O
| false
|
CC1CCC(C)C(C)C1
|
N=c1cc[nH]c(=O)o1
| 126.115
| 29.8037
| -0.54223
| 4
| 1
|
82,795
| 2.54487
| 2.08391
| 1.68567
| 1.6453
| 74.31
| -0.2158
| -0.0013
| 0.2145
| 880.3078
| 0.150786
| -401.910818
| -401.904162
| -401.903218
| -401.941557
| 27.771
|
OC1C2CC3C=CC1N23
|
OC1C2C=CC3CC1N32
| false
|
CC1C2CCC3CC1C32
|
C1=CC2CC3CC1N23
| 123.155
| 32.9668
| -0.2578
| 2
| 1
|
39,803
| 2.99642
| 1.66072
| 1.607
| 1.9888
| 75.14
| -0.2447
| 0.0178
| 0.2625
| 932.4506
| 0.150272
| -401.92391
| -401.917072
| -401.916128
| -401.954833
| 28.1
|
C1CC11C2CC1N=CO2
|
C1=NC2CC(O1)C21CC1
| false
|
C1CC2CC(C1)C21CC1
|
C1=NC2CC(O1)C21CC1
| 123.155
| 33.437
| 0.966
| 2
| 0
|
83,438
| 3.2219
| 1.19841
| 1.07134
| 1.849
| 75.07
| -0.2333
| 0.0581
| 0.2913
| 1,189.0919
| 0.159095
| -422.955162
| -422.946932
| -422.945988
| -422.988291
| 31.864
|
OC1C2OCC12C1CC1
|
OC1C2OCC12C1CC1
| true
|
CC1C2CCC12C1CC1
|
C1CC1C12COC1C2
| 126.155
| 30.9038
| 0.1561
| 2
| 1
|
576
| 12.33614
| 2.01791
| 1.85819
| 4.8091
| 46.97
| -0.2893
| 0.0256
| 0.3149
| 629.6714
| 0.084551
| -285.2779
| -285.272042
| -285.271098
| -285.307635
| 19.788
|
N#CCC1CO1
|
N#CCC1CO1
| true
|
CCCC1CC1
|
C1CO1
| 83.09
| 19.97
| 0.29888
| 2
| 0
|
131,843
| 2.81039
| 1.36179
| 1.10009
| 3.9412
| 59.39
| -0.2787
| -0.0454
| 0.2333
| 1,082.4105
| 0.100063
| -507.112597
| -507.104325
| -507.103381
| -507.147171
| 28.465
|
OCCN1N=NOC1=O
|
O=c1onnn1CCO
| false
|
CCCC1CCCC1C
|
O=c1[nH]nno1
| 131.091
| 25.6438
| -1.7764
| 6
| 1
|
117,579
| 2.22787
| 0.97301
| 0.71336
| 0.9359
| 84.93
| -0.2565
| 0.0513
| 0.3078
| 1,602.5957
| 0.180203
| -387.036121
| -387.025738
| -387.024794
| -387.072105
| 37.731
|
OCCC(C#C)C1CC1
|
C#CC(CCO)C1CC1
| false
|
CCCC(CC)C1CC1
|
C1CC1
| 124.183
| 36.7498
| 1.0282
| 1
| 1
|
38,993
| 2.99914
| 1.66116
| 1.23826
| 2.4928
| 78.35
| -0.2313
| 0.0853
| 0.3166
| 1,043.2484
| 0.173915
| -403.106231
| -403.099018
| -403.098074
| -403.137648
| 29.541
|
C1N2CC3CCOCC123
|
C1CC2CN3CC23CO1
| false
|
C1CCC23CC2CC3C1
|
C1CC2CN3CC23CO1
| 125.171
| 33.23
| 0.0909
| 2
| 0
|
113,601
| 3.48441
| 0.71894
| 0.62945
| 4.6895
| 85.5
| -0.2817
| -0.0575
| 0.2242
| 1,723.0139
| 0.122656
| -400.717165
| -400.707934
| -400.70699
| -400.752335
| 32.213
|
CCC1OC1C#CC#N
|
CCC1OC1C#CC#N
| true
|
CCCCC1CC1CC
|
C1CO1
| 121.139
| 32.341
| 0.69078
| 2
| 0
|
65,035
| 2.48249
| 1.44205
| 1.31097
| 3.0556
| 77.34
| -0.2409
| 0.0795
| 0.3204
| 1,116.5194
| 0.180315
| -424.194952
| -424.185507
| -424.184563
| -424.229155
| 35.482
|
CC1(CO1)C1(C)CCO1
|
CC1(C2(C)CO2)CCO1
| false
|
CC1(C2(C)CC2)CCC1
|
C1CC(C2CO2)O1
| 128.171
| 33.331
| 0.9543
| 2
| 0
|
9,524
| 2.79468
| 1.83621
| 1.5386
| 2.8779
| 63.7
| -0.2431
| 0.0073
| 0.2504
| 914.2378
| 0.142064
| -401.021617
| -401.013236
| -401.012292
| -401.054369
| 30.417
|
CCC1(N)COC1=O
|
CCC1(N)COC1=O
| true
|
CCC1(C)CCC1C
|
O=C1CCO1
| 115.132
| 28.1684
| -0.3493
| 3
| 1
|
85,152
| 1.92132
| 1.68033
| 1.09858
| 2.9993
| 73.58
| -0.2444
| -0.0234
| 0.221
| 1,151.4236
| 0.146303
| -439.131824
| -439.122503
| -439.121559
| -439.166476
| 34.152
|
CC1CC(=O)C1C(N)=O
|
CC1CC(=O)C1C(N)=O
| true
|
CC(C)C1C(C)CC1C
|
O=C1CCC1
| 127.143
| 31.4724
| -0.3032
| 2
| 1
|
51,743
| 3.07914
| 1.07327
| 0.88292
| 2.8023
| 70.65
| -0.2449
| -0.0014
| 0.2435
| 1,300.7078
| 0.134007
| -458.941448
| -458.932883
| -458.931939
| -458.975922
| 30.687
|
O=COC1COC11CC1
|
O=COC1COC12CC2
| false
|
CCCC1CCC12CC2
|
C1CC2(CC2)O1
| 128.127
| 28.854
| 0.0908
| 3
| 0
|
117,392
| 5.27899
| 0.64894
| 0.61325
| 2.0957
| 76.98
| -0.2408
| 0.0311
| 0.2719
| 1,836.7085
| 0.169594
| -440.294958
| -440.284652
| -440.283707
| -440.332413
| 35.964
|
OCCC(=O)NC1CC1
|
O=C(CCO)NC1CC1
| false
|
CCCC(C)CC1CC1
|
C1CC1
| 129.159
| 32.8675
| -0.3526
| 2
| 2
|
80,293
| 2.44826
| 1.49842
| 1.23143
| 3.5986
| 71.77
| -0.2366
| 0.0268
| 0.2634
| 1,076.438
| 0.147618
| -439.114603
| -439.10609
| -439.105145
| -439.147431
| 32.828
|
CC1C2NC(=O)CC12O
|
CC1C2NC(=O)CC12O
| true
|
CC1CC2C(C)C2(C)C1
|
O=C1CC2CC2N1
| 127.143
| 30.6615
| -0.7443
| 2
| 2
|
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