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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
50,859
| 5.67943
| 0.69951
| 0.666
| 1.8908
| 68.93
| -0.2769
| -0.027
| 0.2499
| 1,647.8834
| 0.122142
| -475.026856
| -475.017729
| -475.016784
| -475.062738
| 30.987
|
N=COC(=O)CC1CO1
|
N=COC(=O)CC1CO1
| true
|
CCCC(C)CC1CC1
|
C1CO1
| 129.115
| 29.2327
| -0.07443
| 4
| 1
|
3,493
| 4.13968
| 3.94818
| 3.8817
| 1.7735
| 50.63
| -0.2414
| 0.0927
| 0.3341
| 483.0398
| 0.104828
| -344.437158
| -344.432761
| -344.431817
| -344.465055
| 18.385
|
C1C2C3OC1OC23
|
C1C2OC3C1C3O2
| false
|
C1C2CC3C1C3C2
|
C1C2OC3C1C3O2
| 98.101
| 21.641
| 0.13
| 2
| 0
|
129,603
| 2.60102
| 1.65187
| 1.01064
| 6.1377
| 64.82
| -0.2408
| -0.0523
| 0.1885
| 1,061.7381
| 0.08941
| -489.901948
| -489.894264
| -489.89332
| -489.933978
| 28.654
|
NC1=C(C=O)C(O)=NO1
|
Nc1onc(O)c1C=O
| false
|
CCC1C(C)CCC1C
|
c1cnoc1
| 128.087
| 27.9677
| -0.2251
| 5
| 2
|
37,893
| 3.22937
| 2.14064
| 1.73135
| 2.5007
| 70.21
| -0.2408
| 0.0885
| 0.3293
| 819.2316
| 0.139533
| -421.764882
| -421.759208
| -421.758264
| -421.794586
| 24.733
|
C1C2C3OC4OCC13C24
|
C1OC2OC3C4CC13C24
| false
|
C1CC23CC4C2CC1C43
|
C1OC2OC3C4CC13C24
| 124.139
| 28.643
| 0.3776
| 2
| 0
|
55,822
| 3.5597
| 1.1453
| 1.0825
| 2.5445
| 68.47
| -0.2411
| 0.0148
| 0.2559
| 1,176.5571
| 0.134272
| -458.944021
| -458.935461
| -458.934517
| -458.978712
| 30.447
|
CC(=O)OC1C2COC12
|
CC(=O)OC1C2COC21
| false
|
CC(C)CC1C2CCC21
|
C1OC2CC12
| 128.127
| 28.784
| -0.0533
| 3
| 0
|
102,058
| 2.19115
| 1.21477
| 0.82392
| 3.0087
| 77.88
| -0.2489
| -0.0226
| 0.2263
| 1,378.8512
| 0.154734
| -422.992605
| -422.98176
| -422.980816
| -423.02942
| 37.828
|
CC(C#C)C(CO)C=O
|
C#CC(C)C(C=O)CO
| false
|
CCC(C)C(CC)CC
| 126.155
| 34.6368
| 0.0631
| 2
| 1
|
|
87,315
| 1.96509
| 1.42266
| 0.9802
| 6.0844
| 70.35
| -0.301
| 0.0059
| 0.3069
| 1,192.8039
| 0.111388
| -416.813209
| -416.804228
| -416.803284
| -416.847576
| 31.906
|
OC1CC1(CC#N)C#N
|
N#CCC1(C#N)CC1O
| false
|
CCCC1(CC)CC1C
|
C1CC1
| 122.127
| 28.8998
| 0.17466
| 3
| 1
|
66,699
| 2.99729
| 1.83231
| 1.48455
| 4.3807
| 71.2
| -0.2351
| -0.0126
| 0.2225
| 913.0203
| 0.124813
| -400.715723
| -400.708914
| -400.70797
| -400.746733
| 27.437
|
CC12C3C4C3C(=O)N1C24
|
CC12C3C4C(=O)N1C2C43
| false
|
CC1C2C3C2C2(C)C1C32
|
O=C1C2C3C2C2C3N12
| 121.139
| 29.509
| -0.1547
| 1
| 0
|
62,842
| 2.64958
| 1.81854
| 1.48848
| 0.7932
| 77.62
| -0.2085
| 0.0525
| 0.261
| 965.6764
| 0.158348
| -419.027556
| -419.019445
| -419.0185
| -419.059407
| 32.885
|
CC1(O)C2NC11CNC21
|
CC1(O)C2NC13CNC23
| false
|
CC1(C)C2CC13CCC23
|
C1NC2C3CC12N3
| 126.159
| 32.0692
| -1.5666
| 3
| 3
|
115,963
| 3.12069
| 1.20375
| 0.99813
| 2.0382
| 77.44
| -0.2422
| 0.0736
| 0.3158
| 1,234.8919
| 0.184205
| -424.216846
| -424.208401
| -424.207457
| -424.25008
| 32.355
|
OCC1CCC2OCC12
|
OCC1CCC2OCC12
| true
|
CCC1CCC2CCC12
|
C1CC2COC2C1
| 128.171
| 33.0398
| 0.4037
| 2
| 1
|
98,117
| 5.09365
| 0.77724
| 0.6799
| 1.4541
| 69.12
| -0.2465
| -0.091
| 0.1555
| 1,555.7095
| 0.107197
| -457.739353
| -457.72924
| -457.728296
| -457.775877
| 34.323
|
OCC(=O)C(=O)CC#C
|
C#CCC(=O)C(=O)CO
| false
|
CCCC(C)C(C)CC
| 126.111
| 30.5498
| -0.8598
| 3
| 1
|
|
33,020
| 4.71569
| 0.95347
| 0.85009
| 1.4461
| 77.88
| -0.2477
| -0.0388
| 0.2089
| 1,374.1674
| 0.13734
| -418.044038
| -418.035761
| -418.034816
| -418.078806
| 29.122
|
COCC1=NC=CC=N1
|
COCc1ncccn1
| false
|
CCCC1CCCCC1
|
c1cncnc1
| 124.143
| 32.745
| 0.623
| 3
| 0
|
51,517
| 4.77459
| 0.86711
| 0.79625
| 3.1885
| 74.69
| -0.2467
| -0.0585
| 0.1882
| 1,383.6025
| 0.124817
| -437.944098
| -437.935865
| -437.934921
| -437.978407
| 29.615
|
O=CNC1CC(=O)C=C1
|
O=CNC1C=CC(=O)C1
| false
|
CCCC1CCC(C)C1
|
O=C1C=CCC1
| 125.127
| 31.7517
| -0.37
| 2
| 1
|
107,274
| 3.23159
| 1.38931
| 1.25965
| 2.764
| 78.53
| -0.2237
| 0.0658
| 0.2894
| 1,076.9046
| 0.17328
| -403.087183
| -403.079592
| -403.078647
| -403.119225
| 30.84
|
OCC12NC1C1CC2C1
|
OCC12NC1C1CC2C1
| true
|
CCC12CC1C1CC2C1
|
C1C2CC1C1NC21
| 125.171
| 32.9545
| -0.2709
| 2
| 2
|
2,427
| 4.41641
| 3.49143
| 2.5153
| 2.8067
| 53.18
| -0.2301
| 0.07
| 0.3
| 557.7994
| 0.101368
| -344.350927
| -344.345433
| -344.344489
| -344.379834
| 21.765
|
OC12CC3C1OC23
|
OC12CC3C1OC32
| false
|
CC12CC3C1CC32
|
C1C2C3OC2C13
| 98.101
| 21.7178
| -0.4816
| 2
| 1
|
31,309
| 2.52698
| 1.50377
| 0.9484
| 0.8872
| 77.08
| -0.2098
| -0.0252
| 0.1846
| 1,167.6234
| 0.100033
| -436.674827
| -436.666563
| -436.665619
| -436.708162
| 29.495
|
COC1=C(OC=N1)C#C
|
C#Cc1ocnc1OC
| false
|
CCC1CCCC1CC
|
c1cocn1
| 123.111
| 30.99
| 0.6645
| 3
| 0
|
8,848
| 4.74554
| 1.26568
| 1.01204
| 4.9934
| 64.71
| -0.2551
| -0.0033
| 0.2518
| 1,120.3071
| 0.129712
| -417.121678
| -417.112508
| -417.111564
| -417.156343
| 30.886
|
CNC(=O)N(C)C=O
|
CNC(=O)N(C)C=O
| true
|
CCC(C)C(C)CC
| 116.12
| 28.2827
| -0.586
| 2
| 1
|
|
72,536
| 2.40044
| 1.54188
| 1.54169
| 0.1092
| 90.29
| -0.2749
| 0.0668
| 0.3417
| 1,097.7463
| 0.233271
| -352.399813
| -352.391446
| -352.390502
| -352.432686
| 34.444
|
CC12CCC(CC1)CC2
|
CC12CCC(CC1)CC2
| true
|
CC12CCC(CC1)CC2
|
C1CC2CCC1CC2
| 124.227
| 39.299
| 2.9767
| 0
| 0
|
71,781
| 2.97647
| 1.90546
| 1.71932
| 1.7601
| 80.44
| -0.2092
| 0.0716
| 0.2808
| 909.7766
| 0.173721
| -365.938919
| -365.932288
| -365.931344
| -365.969354
| 28.603
|
CC12CC3C4CC1N4C23
|
CC12CC3C4CC1N4C32
| false
|
CC12CC3C4CC1C4C32
|
C1C2C3CC4C1C2N34
| 121.183
| 34.034
| 0.8513
| 1
| 0
|
46,379
| 3.48116
| 0.91861
| 0.80372
| 2.5014
| 83.66
| -0.2367
| -0.0171
| 0.2195
| 1,493.8036
| 0.181927
| -387.089213
| -387.080129
| -387.079184
| -387.124054
| 33.824
|
O=C1CCC1CC1CC1
|
O=C1CCC1CC1CC1
| true
|
CC1CCC1CC1CC1
|
O=C1CCC1CC1CC1
| 124.183
| 35.072
| 1.7656
| 1
| 0
|
39,000
| 3.30197
| 1.79497
| 1.30462
| 1.8696
| 82.01
| -0.2144
| -0.0229
| 0.1915
| 963.4027
| 0.137999
| -384.691716
| -384.685145
| -384.684201
| -384.722328
| 27.315
|
C1C=C2C=CCC22OC12
|
C1=CC2=CCC3OC23C1
| false
|
C1CC2CCC3CC23C1
|
C1=CC2=CCC3OC23C1
| 120.151
| 34.061
| 1.414
| 1
| 0
|
19,397
| 3.01567
| 2.13345
| 1.60504
| 1.5898
| 75.51
| -0.2229
| 0.0837
| 0.3066
| 884.1697
| 0.16602
| -327.865274
| -327.857824
| -327.85688
| -327.896521
| 29.631
|
CC1C2NC2C11CC1
|
CC1C2NC2C12CC2
| false
|
CC1C2CC2C12CC2
|
C1CC12CC1NC12
| 109.172
| 31.5427
| 0.7567
| 1
| 1
|
90,286
| 4.40624
| 1.13061
| 0.9411
| 3.9929
| 81.76
| -0.2319
| -0.0441
| 0.1878
| 1,232.4585
| 0.147915
| -401.937172
| -401.929319
| -401.928375
| -401.969509
| 30.293
|
CN1CC2=CC(=O)CC12
|
CN1CC2=CC(=O)CC21
| false
|
CC1CC2CC(C)C2C1
|
O=C1C=C2CNC2C1
| 123.155
| 34.125
| 0.1996
| 2
| 0
|
109,472
| 2.0402
| 1.81303
| 1.0379
| 3.9489
| 74.47
| -0.2261
| 0.0073
| 0.2335
| 1,153.8165
| 0.148882
| -435.331653
| -435.322779
| -435.321835
| -435.365462
| 32.764
|
CCN1C(=O)CN=C1N
|
CCN1C(=O)CN=C1N
| true
|
CCC1C(C)CCC1C
|
O=C1CN=CN1
| 127.147
| 33.8764
| -0.8368
| 3
| 1
|
2,797
| 4.34225
| 1.96867
| 1.51587
| 2.1842
| 60.17
| -0.2405
| 0.0702
| 0.3107
| 831.6037
| 0.147662
| -346.829154
| -346.821326
| -346.820382
| -346.861419
| 27.722
|
CC1OCC1CO
|
CC1OCC1CO
| true
|
CCC1CCC1C
|
C1COC1
| 102.133
| 25.9898
| 0.0136
| 2
| 1
|
70,667
| 2.49278
| 1.48978
| 1.0968
| 3.042
| 75.49
| -0.2454
| -0.0233
| 0.2221
| 1,139.753
| 0.158406
| -423.041422
| -423.032788
| -423.031844
| -423.075101
| 32.219
|
CC12OC1CCC2C=O
|
CC12OC1CCC2C=O
| true
|
CCC1CCC2CC12C
|
C1CC2OC2C1
| 126.155
| 32.066
| 0.7528
| 2
| 0
|
78,816
| 2.67533
| 1.70461
| 1.26932
| 2.42
| 74.93
| -0.2672
| 0.0146
| 0.2819
| 1,003.8987
| 0.137581
| -380.825726
| -380.818265
| -380.81732
| -380.857613
| 28.793
|
CC1C2C3C(C#N)C1N23
|
CC1C2C(C#N)C3C1N23
| false
|
CCC1C2C(C)C3C1C23
|
C1C2CC3C1N23
| 120.155
| 31.47
| 0.21088
| 2
| 0
|
50,737
| 2.46326
| 1.44075
| 0.97097
| 2.9086
| 69
| -0.2408
| -0.0374
| 0.2034
| 1,172.7946
| 0.135135
| -458.988176
| -458.979818
| -458.978874
| -459.022238
| 30.229
|
O=CC1CCOCC1=O
|
O=CC1CCOCC1=O
| true
|
CCC1CCCCC1C
|
O=C1CCCOC1
| 128.127
| 29.997
| -0.2091
| 3
| 0
|
95,046
| 2.16681
| 1.95113
| 1.23402
| 4.1371
| 73.94
| -0.2666
| 0.011
| 0.2776
| 1,050.1232
| 0.161114
| -423.080832
| -423.073063
| -423.072119
| -423.113056
| 30.276
|
CC1CCC2OC(=O)C12
|
CC1CCC2OC(=O)C12
| true
|
CC1CCC2CC(C)C12
|
O=C1OC2CCCC12
| 126.155
| 31.768
| 0.9579
| 2
| 0
|
84,482
| 2.88485
| 1.4937
| 1.1288
| 3.7632
| 79.78
| -0.2312
| -0.0244
| 0.2067
| 1,111.5597
| 0.1478
| -401.953322
| -401.945051
| -401.944107
| -401.986318
| 31.448
|
CC1C=CC2(CN2)C1=O
|
CC1C=CC2(CN2)C1=O
| true
|
CC1CCC2(CC2)C1C
|
O=C1CC=CC12CN2
| 123.155
| 34.0447
| 0.1034
| 2
| 1
|
14,684
| 8.44067
| 0.67365
| 0.64086
| 2.9406
| 70.31
| -0.2566
| -0.0386
| 0.218
| 1,702.4255
| 0.138473
| -400.994617
| -400.985098
| -400.984154
| -401.031086
| 31.477
|
CCN=COCC=O
|
CCN=COCC=O
| true
|
CCCCCCCC
| 115.132
| 31.049
| 0.2501
| 3
| 0
|
|
23,536
| 2.02364
| 1.79787
| 1.06745
| 2.2615
| 75.77
| -0.236
| 0.0001
| 0.2361
| 1,097.3678
| 0.110935
| -416.66844
| -416.660216
| -416.659272
| -416.701314
| 31.125
|
ON=C1C2NC2C1C#C
|
C#CC1C(=NO)C2NC12
| false
|
CCC1C(CC)C2CC12
|
N=C1CC2NC12
| 122.127
| 32.2562
| -0.58
| 3
| 2
|
77,517
| 2.46225
| 1.78885
| 1.31511
| 3.6842
| 68.76
| -0.2378
| 0.0047
| 0.2425
| 981.7777
| 0.133789
| -458.914097
| -458.905588
| -458.904643
| -458.946418
| 33.609
|
OC1C2(O)CC1(O)C=C2
|
OC1C2(O)C=CC1(O)C2
| false
|
CC1C2(C)CCC1(C)C2
|
C1=CC2CC1C2
| 128.127
| 29.6634
| -1.217
| 3
| 3
|
75,533
| 2.21677
| 1.76549
| 1.04593
| 3.3665
| 71.67
| -0.2491
| 0.0064
| 0.2555
| 1,127.1206
| 0.136685
| -455.198455
| -455.189954
| -455.18901
| -455.232158
| 31.075
|
CC1=NCCNC(=O)O1
|
CC1=NCCNC(=O)O1
| true
|
CC1CCCCC(C)C1
|
O=C1NCCN=CO1
| 128.131
| 32.4597
| 0.1446
| 3
| 1
|
14,493
| 3.56512
| 2.06563
| 1.54497
| 3.7228
| 69.2
| -0.256
| 0.0198
| 0.2758
| 834.9118
| 0.13168
| -342.725609
| -342.718537
| -342.717592
| -342.756637
| 27.174
|
CC1(C#N)C2CC1N2
|
CC1(C#N)C2CC1N2
| true
|
CCC1(C)C2CC1C2
|
C1C2CC1N2
| 108.144
| 29.0487
| 0.26038
| 2
| 1
|
6,423
| 4.06665
| 1.39993
| 1.26709
| 2.328
| 71.3
| -0.2449
| -0.0252
| 0.2198
| 989.8183
| 0.127444
| -346.582379
| -346.574203
| -346.573259
| -346.614943
| 30.842
|
CC1(CC(=O)C1)C#C
|
C#CC1(C)CC(=O)C1
| false
|
CCC1(C)CC(C)C1
|
O=C1CCC1
| 108.14
| 31.181
| 0.9888
| 1
| 0
|
17,309
| 2.73436
| 2.45478
| 1.70526
| 1.4371
| 68.08
| -0.2187
| 0.0608
| 0.2795
| 826.3966
| 0.141524
| -363.763251
| -363.755846
| -363.754902
| -363.794313
| 29.025
|
CC12C(O)C1N1CC21
|
CC12C(O)C1N1CC12
| false
|
CC1C2C3CC3C12C
|
C1C2C1N1CC21
| 111.144
| 28.3958
| -0.5664
| 2
| 1
|
19,829
| 3.51332
| 2.35123
| 1.9532
| 2.759
| 62.49
| -0.2461
| 0.0632
| 0.3093
| 736.1343
| 0.131517
| -383.671733
| -383.665541
| -383.664596
| -383.701732
| 25.429
|
OC1CC2C3OC3C12
|
OC1CC2C3OC3C12
| true
|
CC1CC2C3CC3C12
|
C1CC2C1C1OC21
| 112.128
| 26.2648
| -0.2356
| 2
| 1
|
14,291
| 3.777
| 1.89285
| 1.84274
| 3.9755
| 56.49
| -0.2658
| 0.0121
| 0.278
| 766.283
| 0.107761
| -419.696963
| -419.690317
| -419.689373
| -419.727848
| 25.137
|
OC1C2CC(=O)OC12
|
O=C1CC2C(O)C2O1
| false
|
CC1CC2C(C)C2C1
|
O=C1CC2CC2O1
| 114.1
| 23.9938
| -0.7074
| 3
| 1
|
44,740
| 3.12131
| 1.7312
| 1.5191
| 3.9752
| 64.07
| -0.267
| -0.02
| 0.247
| 885.2114
| 0.11481
| -457.801889
| -457.795492
| -457.794547
| -457.832771
| 25.631
|
O=C1CC2OC(O1)C=C2
|
O=C1CC2C=CC(O1)O2
| false
|
CC1CC2CCC(C1)C2
|
O=C1CC2C=CC(O1)O2
| 126.111
| 28.51
| 0.2144
| 3
| 0
|
22,787
| 2.2945
| 1.32108
| 0.907
| 0.8903
| 80.24
| -0.2407
| 0.0013
| 0.242
| 1,329.6883
| 0.168462
| -440.221718
| -440.21173
| -440.210786
| -440.256763
| 36.184
|
COC1CC(C)C1=NO
|
COC1CC(C)C1=NO
| true
|
CCC1CC(C)C1CC
|
N=C1CCC1
| 129.159
| 33.7995
| 0.8714
| 3
| 1
|
133,308
| 2.34435
| 1.89503
| 1.04889
| 4.7786
| 68.53
| -0.2211
| -0.0607
| 0.1604
| 1,027.2678
| 0.088763
| -494.003747
| -493.996128
| -493.995183
| -494.035837
| 28.732
|
NC1=C(F)C(=N)ON=C1
|
N=c1oncc(N)c1F
| false
|
CC1CCCC(C)C1C
|
N=c1cccno1
| 129.094
| 26.7281
| -0.12463
| 4
| 2
|
119,439
| 4.14518
| 0.87865
| 0.79961
| 4.44
| 76.76
| -0.2714
| 0.0049
| 0.2763
| 1,479.0724
| 0.158187
| -423.036347
| -423.027494
| -423.02655
| -423.070608
| 32.711
|
CCCC12CC1C(=O)O2
|
CCCC12CC1C(=O)O2
| true
|
CCCC12CC(C)C1C2
|
O=C1OC2CC12
| 126.155
| 31.838
| 1.102
| 2
| 0
|
18,226
| 4.32372
| 1.54626
| 1.29724
| 3.5441
| 68.53
| -0.2331
| -0.0155
| 0.2176
| 947.1662
| 0.143918
| -363.860254
| -363.853187
| -363.852243
| -363.891926
| 26.759
|
O=CC1CCC2NC12
|
O=CC1CCC2NC12
| true
|
CCC1CCC2CC12
|
C1CC2NC2C1
| 111.144
| 29.4997
| -0.0643
| 2
| 1
|
126,606
| 5.07179
| 0.78121
| 0.72463
| 2.5981
| 83.74
| -0.1895
| 0.0309
| 0.2205
| 1,626.3646
| 0.172305
| -399.349434
| -399.339905
| -399.33896
| -399.384796
| 34.459
|
CCCN1C=C(N)C=N1
|
CCCn1cc(N)cn1
| false
|
CCCC1CCC(C)C1
|
c1cn[nH]c1
| 125.175
| 36.9304
| 0.8753
| 3
| 1
|
99,413
| 1.68505
| 1.43957
| 1.27004
| 0.5305
| 85.7
| -0.2646
| 0.0247
| 0.2893
| 1,183.1351
| 0.13054
| -347.439865
| -347.429537
| -347.428593
| -347.474541
| 38.164
|
CCC(C#C)(C#C)C#C
|
C#CC(C#C)(C#C)CC
| false
|
CCC(CC)(CC)CC
| 116.163
| 39.223
| 1.2824
| 0
| 0
|
|
123,429
| 5.36144
| 0.92088
| 0.81822
| 4.1197
| 70.68
| -0.264
| -0.038
| 0.2261
| 1,342.6392
| 0.124958
| -434.015426
| -434.007662
| -434.006717
| -434.048906
| 28.164
|
C(C1CN1)C1=CN=NO1
|
c1nnoc1CC1CN1
| false
|
C1CCC(CC2CC2)C1
|
c1nnoc1CC1CN1
| 125.131
| 29.7927
| -0.4161
| 4
| 1
|
38,975
| 3.01929
| 1.73428
| 1.2742
| 1.59
| 74.77
| -0.2322
| 0.096
| 0.3282
| 1,004.5169
| 0.162049
| -422.993527
| -422.986599
| -422.985655
| -423.024646
| 28.592
|
C1C2CC3COCOC123
|
C1OCC2CC3CC23O1
| false
|
C1CCC23CC2CC3C1
|
C1OCC2CC3CC23O1
| 126.155
| 30.849
| 0.7693
| 2
| 0
|
109,029
| 2.90076
| 1.44735
| 1.04655
| 0.7503
| 76.77
| -0.2198
| -0.0519
| 0.1679
| 1,145.8803
| 0.136941
| -418.029319
| -418.020985
| -418.020041
| -418.062656
| 30.662
|
CNC1=NC2CC2C1=O
|
CNC1=NC2CC2C1=O
| true
|
CCC1CC2CC2C1C
|
O=C1C=NC2CC12
| 124.143
| 33.3967
| -0.4245
| 3
| 1
|
110,316
| 2.06142
| 1.49191
| 1.03238
| 1.3942
| 86.56
| -0.2259
| 0.0841
| 0.31
| 1,294.176
| 0.204074
| -388.265215
| -388.255307
| -388.254363
| -388.299458
| 37.592
|
CCC1C2C(C)OC12C
|
CCC1C2C(C)OC12C
| true
|
CCC1C2C(C)CC12C
|
C1OC2CC12
| 126.199
| 36.223
| 1.8198
| 1
| 0
|
13,401
| 5.84004
| 1.03096
| 0.94047
| 1.7098
| 64.72
| -0.2498
| 0.018
| 0.2678
| 1,206.6723
| 0.143231
| -401.005453
| -400.997408
| -400.996464
| -401.038873
| 28.296
|
OCCC1COC=N1
|
OCCC1COC=N1
| true
|
CCCC1CCCC1
|
C1=NCCO1
| 115.132
| 29.9348
| -0.2041
| 3
| 1
|
54,684
| 3.38656
| 1.21696
| 0.92925
| 3.5632
| 75.01
| -0.241
| -0.0497
| 0.1913
| 1,256.623
| 0.147647
| -439.122245
| -439.113516
| -439.112572
| -439.156419
| 31.503
|
CC(=O)C1=NCCCO1
|
CC(=O)C1=NCCCO1
| true
|
CC(C)C1CCCCC1
|
C1=NCCCO1
| 127.143
| 33.552
| 0.3942
| 3
| 0
|
22,111
| 3.08264
| 1.15054
| 1.02527
| 2.6051
| 72.63
| -0.2175
| -0.0093
| 0.2083
| 1,217.1253
| 0.146745
| -472.331082
| -472.321373
| -472.320429
| -472.366012
| 35.155
|
NC(=[NH2+])CC(CO)=N[O-]
|
NC(=[NH2+])CC(CO)=N[O-]
| true
|
CCC(CC)CC(C)C
| 131.135
| 33.6246
| -2.5761
| 3
| 3
|
|
74,306
| 2.26669
| 1.41661
| 0.95005
| 2.9187
| 76.23
| -0.2448
| -0.0393
| 0.2055
| 1,231.6812
| 0.13366
| -421.873576
| -421.86477
| -421.863826
| -421.907791
| 31.66
|
CC1=CC(C=O)C(=O)C1
|
CC1=CC(C=O)C(=O)C1
| true
|
CCC1CC(C)CC1C
|
O=C1CC=CC1
| 124.139
| 32.935
| 0.7206
| 2
| 0
|
106,416
| 2.82166
| 1.3141
| 1.14081
| 1.9453
| 86.78
| -0.2263
| 0.0816
| 0.3079
| 1,210.3466
| 0.194217
| -367.122225
| -367.11355
| -367.112606
| -367.155447
| 34.219
|
CCC12CN(C1)C21CC1
|
CCC12CN(C1)C21CC1
| true
|
CCC12CC(C1)C21CC1
|
C1C2CN1C21CC1
| 123.199
| 36.262
| 1.2446
| 1
| 0
|
21,748
| 3.95944
| 2.07503
| 1.3615
| 2.142
| 58.02
| -0.2446
| -0.0966
| 0.148
| 776.7583
| 0.049352
| -429.532719
| -429.526776
| -429.525832
| -429.563141
| 20.874
|
O1C=NC2=C1ON=N2
|
c1nc2nnoc2o1
| false
|
C1CC2CCCC2C1
|
c1nc2nnoc2o1
| 111.06
| 21.865
| 0.2108
| 5
| 0
|
130,203
| 3.19877
| 1.25936
| 0.98565
| 4.0158
| 71.38
| -0.2139
| 0.0141
| 0.2281
| 1,148.6395
| 0.11511
| -413.024409
| -413.016222
| -413.015278
| -413.057663
| 30.082
|
NC1=NNC=C1CC#N
|
N#CCc1c[nH]nc1N
| false
|
CCCC1CCCC1C
|
c1cn[nH]c1
| 122.131
| 32.3171
| 0.05798
| 3
| 2
|
37,608
| 2.83235
| 1.45317
| 1.05262
| 1.8869
| 82.52
| -0.2148
| -0.0385
| 0.1763
| 1,122.9538
| 0.123439
| -400.707827
| -400.700027
| -400.699083
| -400.740479
| 29.388
|
C1N2C3C4=CCOC13C24
|
C1=C2C3N4CC3(OC1)C24
| false
|
C1CC2C3C4CC3(C1)C24
|
C1=C2C3N4CC3(OC1)C24
| 121.139
| 31.048
| -0.2382
| 2
| 0
|
10,735
| 2.48265
| 1.90197
| 1.5447
| 1.7947
| 72.91
| -0.2569
| 0.0529
| 0.3098
| 942.9924
| 0.150583
| -347.750596
| -347.741627
| -347.740682
| -347.783579
| 33.364
|
CC(C)(C#C)C1CO1
|
C#CC(C)(C)C1CO1
| false
|
CCC(C)(C)C1CC1
|
C1CO1
| 110.156
| 32.354
| 1.0446
| 1
| 0
|
126,318
| 5.58467
| 0.85032
| 0.78335
| 4.7599
| 79.86
| -0.2564
| -0.046
| 0.2104
| 1,456.6476
| 0.136592
| -418.049927
| -418.041458
| -418.040513
| -418.083974
| 30.288
|
CCC1=CN(C=O)N=C1
|
CCc1cnn(C=O)c1
| false
|
CCC1CCC(CC)C1
|
c1cn[nH]c1
| 124.143
| 33.7535
| 0.4838
| 3
| 0
|
70,990
| 3.30722
| 1.63016
| 1.47496
| 0.6112
| 73.47
| -0.2416
| -0.016
| 0.2257
| 946.8728
| 0.133968
| -421.668531
| -421.661194
| -421.660249
| -421.699681
| 30.051
|
CC12OC3(COC13)C=C2
|
CC12C=CC3(COC13)O2
| false
|
CC12CCC3(CCC13)C2
|
C1=CC23COC2C1O3
| 124.139
| 31.101
| 0.4827
| 2
| 0
|
21,095
| 3.36809
| 2.01212
| 1.29012
| 4.6508
| 71.49
| -0.2329
| 0.0096
| 0.2424
| 952.6668
| 0.141777
| -360.062636
| -360.053924
| -360.05298
| -360.096522
| 29.823
|
CN1N=NC(C)=C1C
|
Cc1nnn(C)c1C
| false
|
CC1CCC(C)C1C
|
c1c[nH]nn1
| 111.148
| 30.477
| 0.43194
| 3
| 0
|
65,170
| 2.5333
| 1.34557
| 1.21294
| 4.8592
| 72.96
| -0.2546
| 0.0022
| 0.2567
| 1,109.0859
| 0.134997
| -417.965521
| -417.956833
| -417.955889
| -417.999169
| 31.892
|
CC1(CN1)C1OC1C#N
|
CC1(C2OC2C#N)CN1
| false
|
CCC1CC1C1(C)CC1
|
C1NC1C1CO1
| 124.143
| 30.6817
| -0.36072
| 3
| 1
|
72,139
| 2.50871
| 1.94801
| 1.74241
| 1.5832
| 80.39
| -0.2346
| 0.0851
| 0.3197
| 936.4818
| 0.185828
| -387.102935
| -387.095976
| -387.095032
| -387.133632
| 30.027
|
CC12CC3CC1CC2O3
|
CC12CC3CC1CC2O3
| true
|
CC12CC3CC1CC2C3
|
C1C2CC3C1CC3O2
| 124.183
| 34.109
| 1.5738
| 1
| 0
|
31,381
| 3.87004
| 1.11703
| 0.88782
| 8.629
| 74.72
| -0.2224
| -0.0208
| 0.2016
| 1,253.3173
| 0.127542
| -434.120596
| -434.112719
| -434.111775
| -434.153415
| 29.418
|
NCC1=CC(=O)N=CN1
|
NCc1cc(=O)nc[nH]1
| false
|
CCC1CCCC(C)C1
|
O=c1cc[nH]cn1
| 125.131
| 32.7491
| -0.7714
| 3
| 2
|
42,417
| 4.15865
| 0.82183
| 0.78514
| 3.6406
| 76.21
| -0.2472
| -0.0587
| 0.1886
| 1,481.3927
| 0.133406
| -421.781251
| -421.772017
| -421.771073
| -421.817125
| 32.24
|
O=C(CC1CCO1)C#C
|
C#CC(=O)CC1CCO1
| false
|
CCC(C)CC1CCC1
|
C1COC1
| 124.139
| 32.814
| 0.3677
| 2
| 0
|
29,127
| 2.99496
| 1.34461
| 0.93869
| 3.8176
| 84.92
| -0.2048
| -0.0284
| 0.1764
| 1,241.7316
| 0.14867
| -402.038918
| -402.030301
| -402.029357
| -402.072054
| 32.286
|
CC1=CNC(=O)C(C)=C1
|
Cc1c[nH]c(=O)c(C)c1
| false
|
CC1CCC(C)C(C)C1
|
O=c1cccc[nH]1
| 123.155
| 36.5367
| 0.99174
| 1
| 1
|
98,293
| 2.58281
| 1.02783
| 0.86635
| 3.2281
| 83.85
| -0.2379
| 0.0383
| 0.2762
| 1,465.9723
| 0.192995
| -404.374696
| -404.364064
| -404.363119
| -404.411481
| 37.831
|
CNC(=O)C(C)C1CC1
|
CNC(=O)C(C)C1CC1
| true
|
CCC(C)C(C)C1CC1
|
C1CC1
| 127.187
| 35.9547
| 0.7785
| 1
| 1
|
31,166
| 2.19896
| 1.62648
| 0.96222
| 1.5005
| 68.31
| -0.1797
| 0.0346
| 0.2143
| 1,157.8251
| 0.123856
| -475.033073
| -475.023992
| -475.023047
| -475.066827
| 33.362
|
NC1=C(CO)C(O)=CO1
|
Nc1occ(O)c1CO
| false
|
CCC1C(C)CCC1C
|
c1ccoc1
| 129.115
| 30.708
| 0.0597
| 4
| 3
|
113,441
| 3.5126
| 0.92112
| 0.83975
| 1.6747
| 79.76
| -0.2532
| 0.0672
| 0.3204
| 1,470.5063
| 0.180418
| -424.199316
| -424.189723
| -424.188779
| -424.23435
| 35.772
|
CCC1OC11CC(O)C1
|
CCC1OC12CC(O)C2
| false
|
CCC1CC12CC(C)C2
|
C1CC2(C1)CO2
| 128.171
| 33.1358
| 0.6887
| 2
| 1
|
69,114
| 2.65941
| 1.55308
| 1.18996
| 1.4582
| 76.46
| -0.2508
| -0.0299
| 0.2209
| 1,077.5971
| 0.158907
| -423.037115
| -423.028691
| -423.027747
| -423.069733
| 32.132
|
CC12CC1(COC2)C=O
|
CC12COCC1(C=O)C2
| false
|
CCC12CCCC1(C)C2
|
C1OCC2CC12
| 126.155
| 32.04
| 0.6119
| 2
| 0
|
48,701
| 3.65565
| 1.15108
| 1.01014
| 3.3937
| 79.42
| -0.2477
| -0.0231
| 0.2245
| 1,195.5609
| 0.147528
| -401.903803
| -401.89583
| -401.894886
| -401.936435
| 30.742
|
O=CC12CC1C1(CN1)C2
|
O=CC12CC1C1(CN1)C2
| true
|
CCC12CC1C1(CC1)C2
|
C1C2CC3(CN3)C12
| 123.155
| 31.9547
| -0.0627
| 2
| 1
|
12,758
| 3.35724
| 1.81528
| 1.50367
| 3.9035
| 61.9
| -0.2405
| 0.0113
| 0.2518
| 849.4711
| 0.107371
| -378.672878
| -378.665751
| -378.664807
| -378.704158
| 26.901
|
OC12CC1NC2C#N
|
N#CC1NC2CC12O
| false
|
CCC1CC2CC12C
|
C1NC2CC12
| 110.116
| 25.8915
| -1.01482
| 3
| 2
|
83,995
| 2.56082
| 1.81441
| 1.48814
| 2.7512
| 65.69
| -0.2327
| 0.008
| 0.2407
| 921.421
| 0.125841
| -474.98891
| -474.981615
| -474.980671
| -475.020697
| 28.276
|
OC1C2OCOC=NC12
|
OC1C2N=COCOC12
| false
|
CC1C2CCCCCC12
|
C1=NC2CC2OCO1
| 129.115
| 29.1118
| -0.8693
| 4
| 1
|
14,692
| 8.54623
| 0.6305
| 0.61304
| 3.9868
| 71.39
| -0.2643
| 0.0113
| 0.2756
| 1,765.6247
| 0.116639
| -362.626673
| -362.617442
| -362.616498
| -362.662709
| 30.134
|
COCC#CCC#N
|
COCC#CCC#N
| true
|
CCCCCCCC
| 109.128
| 29.882
| 0.54988
| 2
| 0
|
|
78,130
| 2.52888
| 1.47215
| 1.24996
| 4.707
| 75.78
| -0.2532
| -0.0213
| 0.2318
| 1,070.169
| 0.135705
| -418.002588
| -417.994233
| -417.993289
| -418.035833
| 30.766
|
CC1C2C1C(=N)N2C=O
|
CC1C2C(=N)N(C=O)C12
| false
|
CCC1C(C)C2C(C)C12
|
N=C1NC2CC12
| 124.143
| 32.0717
| 0.07017
| 2
| 1
|
20,233
| 4.01041
| 2.57927
| 2.20695
| 0.0631
| 72.8
| -0.2344
| 0.0938
| 0.3282
| 707.8651
| 0.157769
| -310.631478
| -310.625972
| -310.625028
| -310.660707
| 23.915
|
C1CC2C3C4C3C2C14
|
C1CC2C3C1C1C2C31
| false
|
C1CC2C3C1C1C2C31
|
C1CC2C3C1C1C2C31
| 106.168
| 30.174
| 1.5182
| 0
| 0
|
35,272
| 3.44777
| 0.90019
| 0.79823
| 1.8894
| 78.87
| -0.2373
| 0.0277
| 0.265
| 1,439.5491
| 0.145655
| -401.849967
| -401.841003
| -401.840059
| -401.884543
| 32.865
|
C#CC1CN1CC1CO1
|
C#CC1CN1CC1CO1
| true
|
CCC1CC1CC1CC1
|
C1OC1CN1CC1
| 123.155
| 33.934
| -0.2974
| 2
| 0
|
87,907
| 2.59272
| 1.42938
| 1.12231
| 2.7291
| 76.51
| -0.2421
| 0.0061
| 0.2482
| 1,149.1153
| 0.158356
| -423.019165
| -423.010453
| -423.009509
| -423.05271
| 33.192
|
CC1OC11CC=CC1O
|
CC1OC12CC=CC2O
| false
|
CC1CCCC12CC2C
|
C1=CCC2(C1)CO2
| 126.155
| 33.0418
| 0.4647
| 2
| 1
|
119,270
| 4.02475
| 0.72485
| 0.65545
| 3.0265
| 79.39
| -0.2391
| 0.0769
| 0.3161
| 1,753.8141
| 0.192918
| -441.438141
| -441.427518
| -441.426574
| -441.474539
| 37.648
|
COCC1(CCO)CN1
|
COCC1(CCO)CN1
| true
|
CCCC1(CCC)CC1
|
C1CN1
| 131.175
| 34.3125
| -0.6428
| 3
| 2
|
124,798
| 2.52479
| 1.49743
| 0.9904
| 2.7246
| 74.8
| -0.1916
| 0.0257
| 0.2173
| 1,181.8246
| 0.14909
| -435.282772
| -435.273819
| -435.272875
| -435.316183
| 34.106
|
CC(O)C1=NNC=C1N
|
CC(O)c1n[nH]cc1N
| false
|
CC(C)C1CCCC1C
|
c1cn[nH]c1
| 127.147
| 33.6339
| 0.0452
| 3
| 3
|
75,598
| 2.13356
| 1.45176
| 1.02052
| 0.2623
| 94.76
| -0.2239
| 0.0305
| 0.2544
| 1,311.8355
| 0.231427
| -352.379884
| -352.370678
| -352.369734
| -352.413202
| 36.737
|
CC1=CCCCCCC1
|
CC1=CCCCCCC1
| true
|
CC1CCCCCCC1
|
C1=CCCCCCC1
| 124.227
| 41.459
| 3.2869
| 0
| 0
|
63,354
| 2.504
| 1.40322
| 1.12212
| 3.7811
| 82.21
| -0.2367
| 0.0133
| 0.25
| 1,177.86
| 0.171029
| -403.208218
| -403.199211
| -403.198267
| -403.242058
| 34.599
|
CC1(C)NC(=O)CC=C1
|
CC1(C)C=CCC(=O)N1
| false
|
CC1CCCC(C)(C)C1
|
O=C1CC=CCN1
| 125.171
| 35.9787
| 0.8411
| 1
| 1
|
73,296
| 2.91252
| 1.86241
| 1.32951
| 2.1003
| 71.23
| -0.2305
| 0.0548
| 0.2853
| 966.2808
| 0.148112
| -439.018711
| -439.01117
| -439.010225
| -439.050032
| 30.702
|
CC12OCC3(O)C1NC23
|
CC12OCC3(O)C1NC32
| false
|
CC12CCC3(C)C1CC23
|
C1OC2C3NC2C13
| 127.143
| 30.0185
| -1.1396
| 3
| 2
|
37,778
| 3.00911
| 1.99874
| 1.47965
| 2.9753
| 77.47
| -0.2178
| -0.029
| 0.1888
| 898.6524
| 0.138208
| -380.786761
| -380.780179
| -380.779235
| -380.817243
| 27.672
|
C1C=CC2C3NC(=N1)C23
|
C1=CC2C3NC(=NC1)C23
| false
|
C1CCC2C3CC(C1)C23
|
C1=CC2C3NC(=NC1)C23
| 120.155
| 35.3457
| 0.1725
| 2
| 1
|
124,336
| 4.16843
| 1.14181
| 0.90633
| 3.2471
| 75.24
| -0.2722
| -0.0534
| 0.2188
| 1,259.3433
| 0.123796
| -434.107629
| -434.098975
| -434.098031
| -434.14168
| 30.302
|
CC(=O)N1N=CC(C)=N1
|
CC(=O)n1ncc(C)n1
| false
|
CC1CCC(C(C)C)C1
|
c1cn[nH]n1
| 125.131
| 31.0595
| 0.24662
| 4
| 0
|
133,019
| 5.0303
| 1.04501
| 0.86993
| 1.9778
| 72.1
| -0.226
| -0.0784
| 0.1477
| 1,230.7004
| 0.099768
| -477.978019
| -477.970182
| -477.969237
| -478.011079
| 28.166
|
CN=C1OC=C(F)N=C1
|
CN=c1cnc(F)co1
| false
|
CCC1CCC(C)CC1
|
N=c1cncco1
| 128.106
| 27.948
| 0.3442
| 3
| 0
|
126,024
| 3.0607
| 1.63697
| 1.13151
| 3.9794
| 70.28
| -0.2174
| 0.0097
| 0.2271
| 1,040.4996
| 0.126663
| -434.050978
| -434.04353
| -434.042585
| -434.083643
| 27.88
|
CC1COC2=C1N=NN2
|
CC1COc2[nH]nnc21
| false
|
CC1CCC2CCCC12
|
C1Cc2nn[nH]c2O1
| 125.131
| 30.2927
| 0.3006
| 3
| 1
|
120,876
| 4.72587
| 0.81679
| 0.77163
| 1.0336
| 87.66
| -0.2392
| 0.0881
| 0.3272
| 1,610.0837
| 0.204414
| -388.265684
| -388.255888
| -388.254944
| -388.300654
| 36.675
|
CCOC1CC2(C)CC12
|
CCOC1CC2(C)CC12
| true
|
CCCC1CC2(C)CC12
|
C1CC2CC12
| 126.199
| 36.245
| 1.8214
| 1
| 0
|
6,693
| 6.59912
| 0.75777
| 0.70522
| 1.2633
| 90.39
| -0.2399
| -0.0094
| 0.2305
| 1,597.364
| 0.150827
| -310.629236
| -310.619712
| -310.618768
| -310.663543
| 34.485
|
CC(C)CC#CC#C
|
C#CC#CCC(C)C
| false
|
CCCCCC(C)C
| 106.168
| 36.064
| 1.6691
| 0
| 0
|
|
51,914
| 5.22695
| 0.55928
| 0.5316
| 3.9561
| 76.42
| -0.2447
| -0.0229
| 0.2218
| 1,983.0157
| 0.119713
| -437.839741
| -437.829748
| -437.828804
| -437.877016
| 33.503
|
O=CCN=COCC#C
|
C#CCOC=NCC=O
| false
|
CCCCCCCCC
| 125.127
| 34.208
| -0.1366
| 3
| 0
|
|
98,769
| 3.99717
| 1.05015
| 1.04538
| 0.8582
| 72.61
| -0.2388
| -0.0035
| 0.2353
| 1,233.41
| 0.147607
| -439.063799
| -439.055213
| -439.054268
| -439.097973
| 31.013
|
COC(=O)C1CC2CN12
|
COC(=O)C1CC2CN21
| false
|
CCC(C)C1CC2CC21
|
C1CN2CC12
| 127.143
| 30.915
| -0.3841
| 3
| 0
|
12,823
| 3.36777
| 2.01125
| 1.5283
| 0.7102
| 70.7
| -0.2399
| 0.0731
| 0.3131
| 891.4142
| 0.16745
| -365.046003
| -365.03865
| -365.037706
| -365.077185
| 28.952
|
CC12COCCC1N2
|
CC12COCCC1N2
| true
|
CC12CCCCC1C2
|
C1CC2NC2CO1
| 113.16
| 30.7647
| 0.1372
| 2
| 1
|
53,318
| 5.94567
| 0.6652
| 0.65982
| 0.1388
| 94.25
| -0.2362
| 0.058
| 0.2943
| 1,805.2104
| 0.181365
| -349.910013
| -349.900287
| -349.899343
| -349.946656
| 35.409
|
CC#CC1CC2(CC2)C1
|
CC#CC1CC2(CC2)C1
| true
|
CCCC1CC2(CC2)C1
|
C1CC2(C1)CC2
| 120.195
| 37.841
| 2.1999
| 0
| 0
|
124,413
| 3.23152
| 1.23667
| 0.96511
| 3.7024
| 74.57
| -0.2506
| 0.0071
| 0.2578
| 1,189.1076
| 0.1263
| -396.967825
| -396.959578
| -396.958634
| -397.001962
| 29.718
|
CC(C#N)C1=CC=NN1
|
CC(C#N)c1ccn[nH]1
| false
|
CCC(C)C1CCCC1
|
c1cn[nH]c1
| 121.143
| 32.6157
| 1.03678
| 2
| 1
|
19,778
| 3.30481
| 2.57137
| 1.76086
| 3.187
| 60.34
| -0.2417
| -0.0379
| 0.2039
| 735.1011
| 0.108402
| -382.523327
| -382.5174
| -382.516456
| -382.553254
| 23.527
|
O=C1C2CC2C2OC12
|
O=C1C2CC2C2OC12
| true
|
CC1C2CC2C2CC12
|
O=C1C2CC2C2OC12
| 110.112
| 25.265
| -0.0274
| 2
| 0
|
24,097
| 6.68931
| 0.70279
| 0.66469
| 3.6452
| 75.37
| -0.2367
| 0.0056
| 0.2423
| 1,593.0183
| 0.125443
| -400.793352
| -400.785202
| -400.784258
| -400.827431
| 29.204
|
N#CCCC1=COC=C1
|
N#CCCc1ccoc1
| false
|
CCCCC1CCCC1
|
c1ccoc1
| 121.139
| 32.642
| 1.73578
| 2
| 0
|
125,904
| 3.89762
| 1.33634
| 1.12225
| 4.3715
| 74.77
| -0.2023
| 0.0122
| 0.2145
| 1,089.5662
| 0.138585
| -417.999654
| -417.992342
| -417.991398
| -418.031494
| 28.544
|
CC1CC2=C(N1)ON=C2
|
CC1Cc2cnoc2N1
| false
|
CC1CC2CCCC2C1
|
c1noc2c1CCN2
| 124.143
| 33.2917
| 1.0311
| 3
| 1
|
100,443
| 2.9601
| 0.88591
| 0.70545
| 17.5494
| 81.18
| -0.1736
| -0.0485
| 0.1251
| 1,561.079
| 0.14634
| -438.986505
| -438.976248
| -438.975304
| -439.022627
| 35.507
|
CC(C[NH3+])C#CC([O-])=O
|
CC(C#CC(=O)[O-])C[NH3+]
| false
|
CCC(C)CCC(C)C
| 127.143
| 29.7021
| -2.3823
| 2
| 1
|
|
15,820
| 6.34375
| 0.90428
| 0.85227
| 1.1914
| 69.53
| -0.2447
| -0.0103
| 0.2344
| 1,358.0427
| 0.152337
| -384.944341
| -384.935407
| -384.934463
| -384.978763
| 31.444
|
OCCC(=O)C1CC1
|
O=C(CCO)C1CC1
| false
|
CCCC(C)C1CC1
|
C1CC1
| 114.144
| 29.4338
| 0.3479
| 2
| 1
|
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