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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
126,997
| 3.37306
| 1.0801
| 0.82658
| 3.1565
| 68.42
| -0.2056
| 0.0107
| 0.2162
| 1,346.4192
| 0.124014
| -471.189321
| -471.180451
| -471.179507
| -471.223852
| 31.383
|
CCOC1=C(O)NN=N1
|
CCOc1nn[nH]c1O
| false
|
CCCC1CCCC1C
|
c1c[nH]nn1
| 129.119
| 29.2165
| -0.091
| 4
| 2
|
6,552
| 3.02527
| 1.49137
| 1.35713
| 1.6819
| 78.14
| -0.2541
| 0.0777
| 0.3317
| 1,076.4398
| 0.197588
| -350.196555
| -350.186809
| -350.185865
| -350.230462
| 36.548
|
CC1OC1C(C)(C)C
|
CC1OC1C(C)(C)C
| true
|
CC1CC1C(C)(C)C
|
C1CO1
| 114.188
| 33.79
| 1.8198
| 1
| 0
|
73,256
| 2.48519
| 1.7909
| 1.44542
| 1.7231
| 72.21
| -0.2502
| 0.0197
| 0.2699
| 977.1996
| 0.148929
| -439.08136
| -439.073661
| -439.072716
| -439.113463
| 29.584
|
CC12COC1COC=N2
|
CC12COC1COC=N2
| true
|
CC12CCCCC1CC2
|
C1=NC2COC2CO1
| 127.143
| 32.589
| 0.2024
| 3
| 0
|
83,458
| 2.72391
| 1.33595
| 1.07956
| 3.4221
| 80.67
| -0.2378
| 0.0277
| 0.2655
| 1,187.7791
| 0.171161
| -403.148536
| -403.139631
| -403.138687
| -403.182343
| 33.54
|
CC1C2CCC12NC=O
|
CC1C2CCC12NC=O
| true
|
CCCC12CCC1C2C
|
C1CC2CC12
| 125.171
| 33.8187
| 0.5309
| 1
| 1
|
29,047
| 2.82643
| 1.64818
| 1.04109
| 3.4493
| 83.96
| -0.2253
| -0.0649
| 0.1603
| 1,069.6611
| 0.115395
| -416.861144
| -416.853821
| -416.852876
| -416.892928
| 28.27
|
NC1=CC=NC=CC1=O
|
Nc1ccnccc1=O
| false
|
CC1CCCCCC1C
|
O=c1cccncc1
| 122.127
| 34.9194
| 0.024
| 3
| 1
|
88,317
| 4.10556
| 0.83961
| 0.80468
| 1.6971
| 77.89
| -0.2722
| -0.0234
| 0.2488
| 1,484.8939
| 0.146423
| -439.113364
| -439.104068
| -439.103124
| -439.148295
| 33.098
|
CC1CC1C(=O)OC=N
|
CC1CC1C(=O)OC=N
| true
|
CCCC(C)C1CC1C
|
C1CC1
| 127.143
| 32.1467
| 0.79267
| 3
| 1
|
118,406
| 1.90508
| 1.02002
| 0.70492
| 1.4202
| 82.97
| -0.2413
| 0.0258
| 0.2671
| 1,684.3011
| 0.191488
| -441.488662
| -441.477356
| -441.476411
| -441.527067
| 39.074
|
CCOC(CO)=NCC
|
CCN=C(CO)OCC
| false
|
CCCC(CC)CCC
| 131.175
| 36.6878
| 0.4336
| 3
| 1
|
|
87,086
| 4.70794
| 0.70006
| 0.67725
| 4.6875
| 80.29
| -0.263
| -0.0546
| 0.2084
| 1,594.8163
| 0.0988
| -436.643217
| -436.634311
| -436.633367
| -436.67719
| 32.29
|
OC1CC1(O)C#CC#N
|
N#CC#CC1(O)CC1O
| false
|
CCCCC1(C)CC1C
|
C1CC1
| 123.111
| 28.9626
| -0.99092
| 3
| 2
|
95,051
| 2.30846
| 1.94615
| 1.26007
| 2.696
| 72.56
| -0.2619
| 0.0216
| 0.2835
| 1,019.1975
| 0.14897
| -439.096249
| -439.088586
| -439.087642
| -439.128378
| 29.681
|
CC1OCC2OC(=N)C12
|
CC1OCC2OC(=N)C12
| true
|
CC1CCC2CC(C)C12
|
N=C1OC2COCC12
| 127.143
| 31.5037
| 0.39737
| 3
| 1
|
29,696
| 2.36801
| 1.61852
| 0.97819
| 1.9766
| 76.16
| -0.1824
| 0.0407
| 0.2232
| 1,191.382
| 0.147727
| -435.310098
| -435.300339
| -435.299395
| -435.344647
| 34.932
|
CN1C(C)=NC(O)=C1N
|
Cc1nc(O)c(N)n1C
| false
|
CC1CC(C)C(C)C1C
|
c1c[nH]cn1
| 127.147
| 34.0222
| 0.01632
| 4
| 2
|
117,033
| 4.25973
| 0.79347
| 0.702
| 3.8795
| 68.61
| -0.2442
| -0.1177
| 0.1264
| 1,575.3929
| 0.121538
| -475.06365
| -475.053693
| -475.052749
| -475.100768
| 33.087
|
CCNC(=O)C(=O)C=O
|
CCNC(=O)C(=O)C=O
| true
|
CCCC(C)C(C)CC
| 129.115
| 29.7547
| -1.1095
| 3
| 1
|
|
105,789
| 2.65293
| 1.2566
| 1.12527
| 2.4722
| 71.76
| -0.2596
| -0.0358
| 0.2238
| 1,161.0442
| 0.159308
| -460.170681
| -460.161883
| -460.160939
| -460.204631
| 32.415
|
OCC1(CCOC1)C=O
|
O=CC1(CO)CCOC1
| false
|
CCC1(CC)CCCC1
|
C1CCOC1
| 130.143
| 31.0188
| -0.4157
| 3
| 1
|
111,039
| 2.53725
| 1.20779
| 0.9803
| 2.7871
| 84.53
| -0.2436
| -0.0269
| 0.2167
| 1,304.2282
| 0.182043
| -387.052787
| -387.043819
| -387.042874
| -387.087148
| 33.574
|
CCC1C2CC1(C2)C=O
|
CCC1C2CC1(C=O)C2
| false
|
CCC1C2CC1(CC)C2
|
C1C2CC1C2
| 124.183
| 35.002
| 1.6215
| 1
| 0
|
6,104
| 3.84575
| 0.84947
| 0.73294
| 0
| 89.43
| -0.2964
| 0.0826
| 0.379
| 1,680.6032
| 0.244479
| -315.494298
| -315.483261
| -315.482316
| -315.530803
| 40.343
|
CC(C)CCC(C)C
|
CC(C)CCC(C)C
| true
|
CC(C)CCC(C)C
| 114.232
| 38.91
| 3.0786
| 0
| 0
|
|
32,643
| 4.64062
| 0.84792
| 0.77968
| 3.7156
| 86.74
| -0.2115
| 0.0366
| 0.2481
| 1,571.6454
| 0.183503
| -383.323219
| -383.313688
| -383.312744
| -383.358592
| 34.499
|
CCN1C=NC(CC)=C1
|
CCc1cn(CC)cn1
| false
|
CCC1CCC(CC)C1
|
c1c[nH]cn1
| 124.187
| 37.279
| 1.4654
| 2
| 0
|
129,116
| 5.04389
| 1.38583
| 1.09464
| 1.179
| 69.77
| -0.2349
| -0.0157
| 0.2191
| 1,019.3582
| 0.104315
| -432.88937
| -432.882883
| -432.881939
| -432.920492
| 24.93
|
N=C1CN2N=CC=C2O1
|
N=C1Cn2nccc2O1
| false
|
CC1CC2CCCC2C1
|
N=C1Cn2nccc2O1
| 123.115
| 30.5817
| 0.25277
| 4
| 1
|
52,646
| 1.98244
| 1.17703
| 0.82687
| 2.5322
| 73.07
| -0.2739
| -0.101
| 0.1729
| 1,374.9572
| 0.097094
| -436.668811
| -436.658707
| -436.657763
| -436.706399
| 33.146
|
CC#CC(O)C(=O)C#N
|
CC#CC(O)C(=O)C#N
| true
|
CCCC(C)C(C)CC
| 123.111
| 30.0768
| -0.53672
| 3
| 1
|
|
107,620
| 2.54052
| 1.51122
| 1.13629
| 4.065
| 75.44
| -0.2371
| 0.0563
| 0.2934
| 1,130.8242
| 0.171041
| -440.259204
| -440.2503
| -440.249356
| -440.292664
| 33.674
|
CC1OCC2NC12CO
|
CC1OCC2NC21CO
| false
|
CCC12CC1CCC2C
|
C1OCC2NC12
| 129.159
| 32.1545
| -0.892
| 3
| 2
|
123,718
| 3.59398
| 1.61703
| 1.1306
| 4.1669
| 71.72
| -0.2521
| -0.0333
| 0.2188
| 1,004.4412
| 0.114762
| -416.809888
| -416.803269
| -416.802324
| -416.840967
| 25.884
|
C1C=CCC2=C1ON=N2
|
C1=CCc2onnc2C1
| false
|
C1CCC2CCCC2C1
|
C1=CCc2onnc2C1
| 122.127
| 30.846
| 0.7244
| 3
| 0
|
38,513
| 2.62532
| 2.46425
| 2.3615
| 2.2296
| 78.35
| -0.2114
| -0.0406
| 0.1708
| 763.1116
| 0.151951
| -364.734961
| -364.729527
| -364.728583
| -364.76421
| 24.972
|
C1C2CC3=CC1N1C2C31
|
C1=C2CC3CC1N1C2C31
| false
|
C1C2CC3CC1C1C2C31
|
C1=C2CC3CC1N1C2C31
| 119.167
| 34.01
| 0.7714
| 1
| 0
|
55,518
| 1.48793
| 1.10634
| 0.78655
| 0.9173
| 64.09
| -0.1977
| -0.0145
| 0.1832
| 1,471.7898
| 0.105204
| -491.147261
| -491.134327
| -491.133383
| -491.190821
| 38.814
|
NC(=[NH2+])CC(=O)C([O-])=O
|
NC(=[NH2+])CC(=O)C(=O)[O-]
| false
|
CC(C)CC(C)C(C)C
| 130.103
| 25.7508
| -4.1882
| 3
| 2
|
|
127,182
| 4.2631
| 1.10033
| 0.87946
| 5.3147
| 73.91
| -0.2187
| 0.0002
| 0.2189
| 1,246.1157
| 0.126112
| -434.11023
| -434.101944
| -434.100999
| -434.145268
| 29.71
|
CN(C=O)C1=NNC=C1
|
CN(C=O)c1cc[nH]n1
| false
|
CCC(C)C1CCCC1
|
c1cn[nH]c1
| 125.131
| 33.0547
| 0.0023
| 2
| 1
|
102,740
| 3.18552
| 0.91729
| 0.75254
| 3.9471
| 75.85
| -0.252
| 0.0227
| 0.2747
| 1,496.029
| 0.159194
| -419.18631
| -419.176673
| -419.175729
| -419.221691
| 34.303
|
OCC(CC1CN1)C#N
|
N#CC(CO)CC1CN1
| false
|
CCC(CC)CC1CC1
|
C1CN1
| 126.159
| 32.5965
| -0.51962
| 3
| 2
|
69,586
| 3.4977
| 1.30542
| 1.18536
| 1.2501
| 81.95
| -0.2183
| 0.0184
| 0.2367
| 1,109.222
| 0.159388
| -385.867495
| -385.859604
| -385.85866
| -385.899365
| 32.247
|
OC12CC1C1(CC1)C=C2
|
OC12C=CC3(CC3)C1C2
| false
|
CC12CCC3(CC3)C1C2
|
C1=CC2(CC2)C2CC12
| 122.167
| 33.8638
| 1.0874
| 1
| 1
|
32,935
| 5.2798
| 0.82134
| 0.74413
| 2.5331
| 71.82
| -0.1954
| 0.055
| 0.2504
| 1,514.9187
| 0.135993
| -455.17651
| -455.167571
| -455.166627
| -455.21131
| 32.243
|
CCOC1=CN=C(O)N1
|
CCOc1cnc(O)[nH]1
| false
|
CCCC1CCC(C)C1
|
c1c[nH]cn1
| 128.131
| 31.4215
| 0.514
| 3
| 2
|
60,150
| 3.95347
| 0.82445
| 0.73092
| 4.0822
| 79.66
| -0.2733
| 0.0124
| 0.2858
| 1,590.3033
| 0.18111
| -424.268817
| -424.259163
| -424.258218
| -424.3041
| 35.407
|
CC(C)CC1CC(=O)O1
|
CC(C)CC1CC(=O)O1
| true
|
CC(C)CC1CC(C)C1
|
O=C1CCO1
| 128.171
| 33.952
| 1.348
| 2
| 0
|
22,448
| 2.50217
| 1.03978
| 0.80545
| 1.0677
| 79.39
| -0.2411
| -0.033
| 0.2081
| 1,420.7918
| 0.143688
| -439.004234
| -438.993724
| -438.99278
| -439.039878
| 37.679
|
CC(CO)C(=NO)C#C
|
C#CC(=NO)C(C)CO
| false
|
CCC(C)C(CC)CC
| 127.143
| 34.3043
| 0.0782
| 3
| 2
|
|
98,792
| 4.19303
| 0.91422
| 0.84108
| 2.9384
| 77.12
| -0.2483
| -0.0244
| 0.2239
| 1,396.73
| 0.159006
| -423.053521
| -423.044633
| -423.043689
| -423.088666
| 32.39
|
OCC(=O)C1CC=CC1
|
O=C(CO)C1CC=CC1
| false
|
CCC(C)C1CCCC1
|
C1=CCCC1
| 126.155
| 33.9568
| 0.514
| 2
| 1
|
71,296
| 2.64445
| 1.86892
| 1.41473
| 1.4976
| 80.9
| -0.2229
| 0.0856
| 0.3085
| 1,007.5375
| 0.184558
| -387.075386
| -387.067859
| -387.066915
| -387.106697
| 31.492
|
CC12CCCC3C(O1)C23
|
CC12CCCC3C(O1)C32
| false
|
CC12CCCC3C(C1)C32
|
C1CC2OC3C(C1)C23
| 124.183
| 34.109
| 1.5738
| 1
| 0
|
123,774
| 4.32444
| 1.32557
| 1.1121
| 3.1689
| 80.63
| -0.2267
| 0.032
| 0.2587
| 1,090.7426
| 0.138686
| -380.836777
| -380.829669
| -380.828725
| -380.868615
| 27.603
|
C1CC11CN2N=CC=C12
|
c1cc2n(n1)CC21CC1
| false
|
C1CC2CC3(CC3)C2C1
|
c1cc2n(n1)CC21CC1
| 120.155
| 33.139
| 0.9283
| 2
| 0
|
27,760
| 2.12398
| 1.92567
| 1.02966
| 3.0463
| 77.58
| -0.1843
| 0.0415
| 0.2258
| 1,133.0573
| 0.137179
| -418.01906
| -418.010744
| -418.009799
| -418.052638
| 30.354
|
CC1=NC(O)=C2CCN12
|
Cc1nc(O)c2n1CC2
| false
|
CC1CC(C)C2CCC12
|
c1ncn2c1CC2
| 124.143
| 32.3328
| 0.45322
| 3
| 1
|
92,801
| 2.81398
| 1.64474
| 1.30794
| 0.4425
| 87.98
| -0.2198
| 0.023
| 0.2427
| 1,058.7885
| 0.18436
| -349.912993
| -349.905317
| -349.904373
| -349.944738
| 31.602
|
CC1CC=C2C3CC3C12
|
CC1CC=C2C3CC3C21
| false
|
CC1CCC2C3CC3C12
|
C1=C2C(CC1)C1CC21
| 120.195
| 36.951
| 2.2185
| 0
| 0
|
107,837
| 3.34008
| 1.49785
| 1.29062
| 1.8765
| 69.94
| -0.237
| 0.076
| 0.313
| 1,009.2451
| 0.149225
| -439.028959
| -439.021608
| -439.020663
| -439.060698
| 29.279
|
OCC12CN3C(CO1)C23
|
OCC12CN3C(CO1)C32
| false
|
CCC12CCC3C(C1)C32
|
C1OC2CN3C1C23
| 127.143
| 30.0508
| -1.1859
| 3
| 1
|
109,139
| 4.27494
| 0.9518
| 0.78978
| 5.0678
| 75.4
| -0.236
| 0.0194
| 0.2554
| 1,392.6491
| 0.148245
| -439.125889
| -439.116813
| -439.115869
| -439.160887
| 32.368
|
OCC1=CCC(=O)NC1
|
O=C1CC=C(CO)CN1
| false
|
CCC1CCC(C)CC1
|
O=C1CC=CCN1
| 127.143
| 32.7955
| -0.575
| 2
| 2
|
6,763
| 7.25167
| 0.64153
| 0.60026
| 1.2196
| 72.53
| -0.2428
| -0.0082
| 0.2346
| 1,824.4937
| 0.173815
| -386.163111
| -386.152722
| -386.151778
| -386.200111
| 35.024
|
CC(=O)CCCCO
|
CC(=O)CCCCO
| true
|
CCCCCC(C)C
| 116.16
| 31.6178
| 0.738
| 2
| 1
|
|
95,438
| 2.60967
| 1.39525
| 0.96851
| 14.4512
| 76.99
| -0.1743
| -0.0162
| 0.1581
| 1,200.4065
| 0.148863
| -439.067423
| -439.058781
| -439.057837
| -439.10134
| 31.741
|
CC1[NH2+]CC=C1C([O-])=O
|
CC1[NH2+]CC=C1C(=O)[O-]
| false
|
CC(C)C1CCCC1C
|
C1=CC[NH2+]C1
| 127.143
| 29.3444
| -2.3718
| 2
| 1
|
28,416
| 3.03006
| 1.31341
| 0.92251
| 1.8846
| 84.6
| -0.1816
| 0.0089
| 0.1906
| 1,238.5692
| 0.148693
| -402.02252
| -402.013951
| -402.013007
| -402.055048
| 33.68
|
CC1=CC(O)=CC=C1N
|
Cc1cc(O)ccc1N
| false
|
CC1CCC(C)C(C)C1
|
c1ccccc1
| 123.155
| 37.2562
| 1.28282
| 2
| 2
|
96,048
| 2.77356
| 1.12821
| 0.89621
| 3.3692
| 72.74
| -0.2596
| 0.0036
| 0.2632
| 1,308.8166
| 0.1585
| -460.190183
| -460.180983
| -460.180039
| -460.225856
| 32.327
|
CC1COCC1OC=O
|
CC1COCC1OC=O
| true
|
CCCC1CCCC1C
|
C1CCOC1
| 130.143
| 30.92
| 0.1943
| 3
| 0
|
32,979
| 3.20547
| 1.0087
| 0.81963
| 2.6301
| 78.13
| -0.2149
| 0.0305
| 0.2454
| 1,396.0657
| 0.160241
| -419.239539
| -419.230196
| -419.229251
| -419.274683
| 33.067
|
CN1C=NC=C1CCO
|
Cn1cncc1CCO
| false
|
CCCC1CCCC1C
|
c1c[nH]cn1
| 126.159
| 33.9978
| -0.0451
| 3
| 1
|
91,538
| 2.98979
| 1.31972
| 1.09022
| 1.7138
| 82.56
| -0.2381
| 0.0843
| 0.3224
| 1,203.4162
| 0.182099
| -387.047499
| -387.038847
| -387.037903
| -387.080827
| 33.58
|
CC1CC2OC12C1CC1
|
CC1CC2OC12C1CC1
| true
|
CC1CC2CC12C1CC1
|
C1CC1C12CCC1O2
| 124.183
| 34.109
| 1.5738
| 1
| 0
|
6,425
| 3.73515
| 1.53049
| 1.31192
| 3.5383
| 68.12
| -0.2515
| 0.022
| 0.2735
| 951.9095
| 0.11681
| -362.653786
| -362.645743
| -362.644798
| -362.686082
| 30.115
|
CC1(CC(=O)N1)C#C
|
C#CC1(C)CC(=O)N1
| false
|
CCC1(C)CC(C)C1
|
O=C1CCN1
| 109.128
| 29.9977
| -0.1018
| 1
| 1
|
46,856
| 2.51218
| 1.82181
| 1.26168
| 5.2733
| 71.45
| -0.252
| -0.0564
| 0.1956
| 991.171
| 0.125854
| -437.897921
| -437.890584
| -437.88964
| -437.929922
| 28.304
|
N=C1OCC2CC2C1=O
|
N=C1OCC2CC2C1=O
| true
|
CC1CCC2CC2C1C
|
N=C1OCC2CC2C1=O
| 125.127
| 30.2827
| 0.19907
| 3
| 1
|
118,672
| 2.81653
| 0.74272
| 0.61375
| 2.3156
| 77.15
| -0.2469
| -0.0187
| 0.2282
| 1,822.8516
| 0.178688
| -461.351383
| -461.340065
| -461.339121
| -461.3894
| 37.962
|
COCC(CCO)C=O
|
COCC(C=O)CCO
| false
|
CCCC(CC)CCC
| 132.159
| 33.1328
| -0.1697
| 3
| 1
|
|
2,684
| 6.23053
| 1.13497
| 1.05078
| 2.8623
| 68.65
| -0.2422
| 0.0325
| 0.2747
| 1,177.681
| 0.158206
| -326.97667
| -326.967955
| -326.967011
| -327.01049
| 30.067
|
CCOC=NCC
|
CCN=COCC
| false
|
CCCCCCC
| 101.149
| 30.659
| 1.0711
| 2
| 0
|
|
37,910
| 3.07895
| 1.90433
| 1.4324
| 1.4841
| 82.37
| -0.22
| -0.0254
| 0.1946
| 927.8053
| 0.150038
| -364.736441
| -364.729774
| -364.72883
| -364.766955
| 28.154
|
C1N2C3CC=CC=C1C23
|
C1=CCC2C3C(=C1)CN23
| false
|
C1CCC2C3CC(C1)C23
|
C1=CCC2C3C(=C1)CN23
| 119.167
| 36.122
| 0.9391
| 1
| 0
|
86,446
| 1.88987
| 1.58846
| 0.91145
| 3.2656
| 84.71
| -0.252
| 0.0264
| 0.2784
| 1,335.9277
| 0.194709
| -404.388252
| -404.378969
| -404.378025
| -404.422125
| 35.514
|
CC1CC(C)OC(=N)C1
|
CC1CC(=N)OC(C)C1
| false
|
CC1CC(C)CC(C)C1
|
N=C1CCCCO1
| 127.187
| 36.6717
| 1.79867
| 2
| 1
|
113,077
| 2.19464
| 1.10899
| 0.86322
| 1.5801
| 89.32
| -0.2372
| 0.0825
| 0.3197
| 1,520.0055
| 0.2276
| -389.492984
| -389.482177
| -389.481232
| -389.529731
| 39.524
|
CCC1OC(CC)C1C
|
CCC1OC(CC)C1C
| true
|
CCC1CC(CC)C1C
|
C1COC1
| 128.215
| 38.407
| 2.2099
| 1
| 0
|
18,407
| 3.21273
| 2.10705
| 1.42868
| 1.7208
| 67
| -0.2431
| 0.0834
| 0.3265
| 882.9739
| 0.155714
| -384.922021
| -384.915116
| -384.914172
| -384.952945
| 27.176
|
C1CC2OC2CCO1
|
C1CC2OC2CCO1
| true
|
C1CCC2CC2CC1
|
C1CC2OC2CCO1
| 114.144
| 28.714
| 0.5642
| 2
| 0
|
7,482
| 3.68459
| 1.51222
| 1.44292
| 3.5137
| 64.57
| -0.2536
| 0.0206
| 0.2742
| 935.9809
| 0.141297
| -401.001943
| -400.993569
| -400.992625
| -401.035241
| 29.75
|
CC1(COC1)NC=O
|
CC1(NC=O)COC1
| false
|
CCCC1(C)CCC1
|
C1COC1
| 115.132
| 28.4237
| -0.4787
| 2
| 1
|
82,266
| 3.20663
| 1.39313
| 1.0807
| 3.9098
| 77.4
| -0.2547
| -0.0498
| 0.2049
| 1,087.7198
| 0.125485
| -400.758183
| -400.75044
| -400.749496
| -400.790475
| 29.589
|
OC1C2CC2C=C1C#N
|
N#CC1=CC2CC2C1O
| false
|
CCC1CC2CC2C1C
|
C1=CC2CC2C1
| 121.139
| 31.2998
| 0.44698
| 2
| 1
|
14,230
| 4.83383
| 1.70728
| 1.5115
| 1.7362
| 75.28
| -0.2187
| 0.085
| 0.3037
| 915.9367
| 0.165872
| -327.859253
| -327.851918
| -327.850974
| -327.890191
| 29.211
|
CC1C2C3N1CC23C
|
CC1C2C3N1CC23C
| true
|
CC1C2CC3(C)C1C23
|
C1C2C3CN1C23
| 109.172
| 31.553
| 0.7088
| 1
| 0
|
53,869
| 4.23954
| 0.83945
| 0.70377
| 5.2301
| 61.14
| -0.2694
| -0.0662
| 0.2033
| 1,464.1767
| 0.087694
| -489.942657
| -489.93355
| -489.932605
| -489.978348
| 30.689
|
NC(=O)C(=O)OCC#N
|
N#CCOC(=O)C(N)=O
| false
|
CCCCC(C)C(C)C
| 128.087
| 25.7664
| -1.46152
| 4
| 1
|
|
98,348
| 3.81549
| 0.81822
| 0.73958
| 1.1662
| 70.28
| -0.2599
| -0.0451
| 0.2148
| 1,517.8395
| 0.145077
| -476.263712
| -476.25356
| -476.252616
| -476.300394
| 35.119
|
CC(NC=O)C(=O)CO
|
CC(NC=O)C(=O)CO
| true
|
CCCC(C)C(C)CC
| 131.131
| 30.7545
| -1.3177
| 3
| 2
|
|
8,692
| 2.73241
| 1.6621
| 1.32425
| 3.8102
| 60.77
| -0.2714
| 0.0207
| 0.2921
| 964.5763
| 0.12972
| -417.05005
| -417.041047
| -417.040103
| -417.083324
| 32.376
|
NC(CO)(CO)C#N
|
N#CC(N)(CO)CO
| false
|
CCC(C)(CC)CC
| 116.12
| 26.703
| -1.80792
| 4
| 3
|
|
129,480
| 4.68121
| 1.01236
| 0.89055
| 8.7198
| 66.51
| -0.2451
| -0.0015
| 0.2435
| 1,246.9401
| 0.113964
| -450.164227
| -450.155891
| -450.154947
| -450.198929
| 29.157
|
NC(=O)CN1C=NN=C1
|
NC(=O)Cn1cnnc1
| false
|
CC(C)CC1CCCC1
|
c1nnc[nH]1
| 126.119
| 29.2164
| -1.2366
| 4
| 1
|
99,588
| 2.21357
| 1.21919
| 0.82753
| 3.03
| 78.8
| -0.2503
| -0.0257
| 0.2246
| 1,387.6914
| 0.154168
| -422.986616
| -422.975796
| -422.974852
| -423.023267
| 37.43
|
COC(C#C)C(C)C=O
|
C#CC(OC)C(C)C=O
| false
|
CCC(C)C(CC)CC
| 126.155
| 34.858
| 0.4696
| 2
| 0
|
|
50,168
| 3.51911
| 1.32363
| 1.17327
| 3.9267
| 78.75
| -0.2208
| -0.0347
| 0.1861
| 1,078.8299
| 0.147348
| -401.791311
| -401.783881
| -401.782937
| -401.823674
| 29.234
|
O=CC1CC23CN(C2)C13
|
O=CC1CC23CN(C2)C13
| true
|
CCC1CC23CC(C2)C13
|
C1CC23CN(C2)C13
| 123.155
| 31.965
| -0.1106
| 2
| 0
|
95,511
| 2.144
| 1.56975
| 1.32736
| 1.2273
| 86.51
| -0.2434
| 0.0149
| 0.2582
| 1,140.7058
| 0.205689
| -388.31466
| -388.305171
| -388.304227
| -388.347936
| 37.64
|
CC1CCC=CC1(C)O
|
CC1CCC=CC1(C)O
| true
|
CC1CCCCC1(C)C
|
C1=CCCCC1
| 126.199
| 38.1618
| 1.7235
| 1
| 1
|
11,335
| 4.4217
| 1.38866
| 1.25728
| 3.6213
| 67.74
| -0.2405
| 0.0354
| 0.2759
| 1,018.6619
| 0.141933
| -401.011919
| -401.003623
| -401.002679
| -401.045841
| 29.396
|
CN=C1CC(O)CO1
|
CN=C1CC(O)CO1
| true
|
CCC1CCC(C)C1
|
N=C1CCCO1
| 115.132
| 29.9348
| -0.2041
| 3
| 1
|
60,030
| 2.36124
| 1.07171
| 0.78335
| 3.124
| 79.7
| -0.2401
| -0.0149
| 0.2251
| 1,458.57
| 0.154691
| -423.000784
| -422.990138
| -422.989194
| -423.036982
| 37.84
|
CC(O)CC(C=O)C#C
|
C#CC(C=O)CC(C)O
| false
|
CCC(CC)CC(C)C
| 126.155
| 34.6848
| 0.2056
| 2
| 1
|
|
33,086
| 6.30404
| 0.74688
| 0.6773
| 1.4644
| 84.68
| -0.1828
| 0.0352
| 0.218
| 1,703.2068
| 0.170521
| -403.179683
| -403.170094
| -403.16915
| -403.214548
| 34.928
|
CCNC1=COC(C)=C1
|
CCNc1coc(C)c1
| false
|
CCCC1CCC(C)C1
|
c1ccoc1
| 125.171
| 37.6087
| 2.01982
| 2
| 1
|
48,573
| 5.91386
| 0.94817
| 0.93835
| 2.3243
| 74.9
| -0.2564
| -0.0474
| 0.209
| 1,230.4464
| 0.109293
| -420.524507
| -420.516219
| -420.515275
| -420.55812
| 30.521
|
O=CC12CC(C1)(O2)C#C
|
C#CC12CC(C=O)(C1)O2
| false
|
CCC12CC(CC)(C1)C2
|
C1C2CC1O2
| 122.123
| 30.678
| 0.1201
| 2
| 0
|
69,511
| 2.43711
| 1.62292
| 1.35746
| 1.897
| 78.86
| -0.2213
| 0.0778
| 0.2991
| 1,061.7534
| 0.169881
| -403.094614
| -403.085703
| -403.084759
| -403.127398
| 34.914
|
CC12CC1(O)C1NC21C
|
CC12NC1C1(O)CC12C
| false
|
CC12CC1C1(C)CC21C
|
C1C2C1C1NC21
| 125.171
| 33.0025
| -0.1284
| 2
| 2
|
10,228
| 2.70088
| 1.17451
| 0.91679
| 2.117
| 75.17
| -0.2492
| 0.0741
| 0.3233
| 1,363.3704
| 0.198118
| -387.334314
| -387.323928
| -387.322983
| -387.370234
| 36.409
|
CCCC(CO)OC
|
CCCC(CO)OC
| true
|
CCCC(CC)CC
| 118.176
| 32.7908
| 0.7938
| 2
| 1
|
|
35,310
| 5.57112
| 0.96285
| 0.90404
| 1.0398
| 75.58
| -0.2942
| -0.0127
| 0.2815
| 1,229.8597
| 0.113752
| -379.672612
| -379.664859
| -379.663915
| -379.705181
| 28.719
|
N#CC1CC2(CC12)C#N
|
N#CC1CC2(C#N)CC12
| false
|
CCC1CC2(CC)CC12
|
C1CC2CC12
| 118.139
| 29.873
| 1.05976
| 2
| 0
|
126,919
| 4.97863
| 0.8073
| 0.70235
| 3.278
| 80.56
| -0.183
| 0.0521
| 0.2351
| 1,608.7314
| 0.160923
| -415.404208
| -415.394686
| -415.393742
| -415.438757
| 34.98
|
CCNC1=CC(N)=NN1
|
CCNc1cc(N)n[nH]1
| false
|
CCCC1CCC(C)C1
|
c1cn[nH]c1
| 126.163
| 37.1638
| 0.4237
| 3
| 3
|
16,534
| 2.86954
| 2.24514
| 1.75616
| 1.8807
| 66.32
| -0.247
| 0.0491
| 0.2962
| 825.3321
| 0.154934
| -384.905694
| -384.898302
| -384.897358
| -384.937516
| 28.871
|
OC1C(O)C2CCC12
|
OC1C(O)C2CCC12
| true
|
CC1C(C)C2CCC12
|
C1CC2CCC12
| 114.144
| 28.2276
| -0.252
| 2
| 2
|
45,568
| 3.20709
| 1.45481
| 1.25557
| 5.0915
| 70.72
| -0.2552
| 0.0578
| 0.313
| 1,038.2917
| 0.151157
| -439.163055
| -439.15567
| -439.154725
| -439.195566
| 28.518
|
O=C1NC2CCCC2O1
|
O=C1NC2CCCC2O1
| true
|
CC1CC2CCCC2C1
|
O=C1NC2CCCC2O1
| 127.143
| 31.0437
| 0.6473
| 2
| 1
|
44,681
| 2.51996
| 1.79112
| 1.4054
| 2.7356
| 73.13
| -0.2293
| -0.0256
| 0.2036
| 966.826
| 0.137002
| -421.832047
| -421.824744
| -421.8238
| -421.863946
| 28.463
|
O=C1CC2C=CCOC12
|
O=C1CC2C=CCOC12
| true
|
CC1CC2CCCCC12
|
O=C1CC2C=CCOC12
| 124.139
| 31.994
| 0.5304
| 2
| 0
|
67,689
| 2.44662
| 1.85694
| 1.51289
| 4.165
| 75.38
| -0.2386
| 0.0043
| 0.2429
| 962.3545
| 0.149278
| -401.952344
| -401.944912
| -401.943968
| -401.984005
| 29.331
|
CC12C3CCN1C(=O)C23
|
CC12C3CCN1C(=O)C32
| false
|
CC1C2CCC3C1C23C
|
O=C1C2C3CCN1C32
| 123.155
| 31.715
| 0.237
| 1
| 0
|
132,918
| 3.158
| 1.37965
| 0.96131
| 4.1701
| 71.43
| -0.1973
| -0.0417
| 0.1556
| 1,119.7319
| 0.101064
| -477.992553
| -477.984843
| -477.983899
| -478.024725
| 29.438
|
NC1=COC(=N)C=C1F
|
N=c1cc(F)c(N)co1
| false
|
CC1CCC(C)C(C)C1
|
N=c1cccco1
| 128.106
| 28.9331
| 0.48037
| 3
| 2
|
26,916
| 3.15474
| 1.46465
| 1.00387
| 5.5348
| 66.27
| -0.2239
| -0.0632
| 0.1607
| 1,073.7912
| 0.089122
| -489.935828
| -489.927843
| -489.926898
| -489.968665
| 29.057
|
NC1=C(O)OC(=O)N=C1
|
Nc1cnc(=O)oc1O
| false
|
CC1CCC(C)C(C)C1
|
O=c1nccco1
| 128.087
| 28.8502
| -0.6774
| 5
| 2
|
128,272
| 2.41969
| 1.46372
| 0.92368
| 4.3791
| 71.96
| -0.201
| 0.0379
| 0.2389
| 1,235.359
| 0.137057
| -451.353414
| -451.344197
| -451.343253
| -451.38766
| 32.586
|
CNC1=NC(O)=NN1C
|
CNc1nc(O)nn1C
| false
|
CCC1CC(C)CC1C
|
c1nc[nH]n1
| 128.135
| 32.2145
| -0.4376
| 5
| 2
|
117,385
| 2.85409
| 0.8488
| 0.69653
| 3.3984
| 79.4
| -0.2285
| 0.0379
| 0.2664
| 1,669.0082
| 0.169224
| -440.288003
| -440.277738
| -440.276794
| -440.32745
| 35.453
|
COCC(=O)NC1CC1
|
COCC(=O)NC1CC1
| true
|
CCCC(C)CC1CC1
|
C1CC1
| 129.159
| 33.0407
| -0.0886
| 2
| 1
|
80,101
| 2.56623
| 1.49291
| 1.23181
| 4.4383
| 81.87
| -0.2511
| -0.0041
| 0.247
| 1,080.2335
| 0.148795
| -364.832875
| -364.824854
| -364.823909
| -364.865154
| 31.088
|
CC1C2C=CCC12C#N
|
CC1C2C=CCC12C#N
| true
|
CCC12CCCC1C2C
|
C1=CC2CC2C1
| 119.167
| 34.457
| 1.72218
| 1
| 0
|
12,171
| 3.75602
| 1.56693
| 1.2186
| 3.0838
| 57.29
| -0.2692
| -0.0101
| 0.2591
| 930.6054
| 0.081525
| -418.450271
| -418.442609
| -418.441665
| -418.482628
| 26.897
|
OC1C(OC1=O)C#C
|
C#CC1OC(=O)C1O
| false
|
CCC1CC(C)C1C
|
O=C1CCO1
| 112.084
| 24.7198
| -1.0941
| 3
| 1
|
51,855
| 3.59398
| 1.12029
| 0.88976
| 5.9472
| 62.9
| -0.2772
| -0.0196
| 0.2576
| 1,229.6558
| 0.112519
| -494.959766
| -494.951717
| -494.950773
| -494.993302
| 28.238
|
O=COC1CCOC1=O
|
O=COC1CCOC1=O
| true
|
CCCC1CCCC1C
|
O=C1CCCO1
| 130.099
| 26.513
| -0.5251
| 4
| 0
|
133,368
| 3.13861
| 1.47625
| 1.00497
| 2.5871
| 67.28
| -0.2043
| -0.0644
| 0.1399
| 1,066.3969
| 0.090933
| -490.224079
| -490.216666
| -490.215722
| -490.255979
| 28.325
|
NC1=NNC(=N)C(F)=N1
|
N=c1[nH]nc(N)nc1F
| false
|
CC1CCC(C)C(C)C1
|
N=c1cncn[nH]1
| 129.098
| 26.6078
| -0.99453
| 4
| 3
|
85,949
| 2.40568
| 1.43496
| 1.16651
| 0.9951
| 87.44
| -0.24
| 0.0247
| 0.2647
| 1,213.0364
| 0.2046
| -388.315795
| -388.306268
| -388.305323
| -388.349217
| 37.545
|
CC1OC(C)(C)CC=C1
|
CC1C=CCC(C)(C)O1
| false
|
CC1CCCC(C)(C)C1
|
C1=CCOCC1
| 126.199
| 38.383
| 2.13
| 1
| 0
|
87,001
| 4.8745
| 0.72157
| 0.68423
| 3.7978
| 78.05
| -0.2463
| 0.0326
| 0.279
| 1,673.3307
| 0.17043
| -440.302089
| -440.292504
| -440.29156
| -440.338323
| 34.035
|
CC1CC(CNC=O)O1
|
CC1CC(CNC=O)O1
| true
|
CCCCC1CC(C)C1
|
C1COC1
| 129.159
| 33.0187
| -0.0902
| 2
| 1
|
47,763
| 1.99851
| 1.67129
| 1.24116
| 2.4894
| 77.74
| -0.2184
| -0.0241
| 0.1943
| 1,090.7836
| 0.148344
| -401.930697
| -401.922272
| -401.921328
| -401.963789
| 32.199
|
O=C1CCCNC1C#C
|
C#CC1NCCCC1=O
| false
|
CCC1CCCCC1C
|
O=C1CCCNC1
| 123.155
| 34.8647
| -0.0593
| 2
| 1
|
113,554
| 2.29622
| 1.17755
| 1.16597
| 1.1579
| 86.48
| -0.2325
| 0.0781
| 0.3106
| 1,284.5545
| 0.204257
| -388.25667
| -388.246828
| -388.245884
| -388.291427
| 36.876
|
COC1CC11CCC1C
|
COC1CC12CCC2C
| false
|
CCC1CC12CCC2C
|
C1CC2(C1)CC2
| 126.199
| 36.245
| 1.8214
| 1
| 0
|
6,963
| 2.66324
| 2.3129
| 1.68983
| 3.3076
| 59.84
| -0.2679
| 0.0042
| 0.2721
| 824.2727
| 0.130334
| -420.926835
| -420.919164
| -420.91822
| -420.958514
| 28.731
|
CC1(O)CCOC1=O
|
CC1(O)CCOC1=O
| true
|
CC1CCCC1(C)C
|
O=C1CCCO1
| 116.116
| 26.1998
| -0.3157
| 3
| 1
|
132,912
| 3.17738
| 1.37372
| 0.95955
| 3.6915
| 71.87
| -0.1982
| -0.0328
| 0.1654
| 1,116.5564
| 0.101159
| -477.996795
| -477.989165
| -477.98822
| -478.02877
| 29.642
|
NC1=CC(=N)OC=C1F
|
N=c1cc(N)c(F)co1
| false
|
CC1CCC(C)C(C)C1
|
N=c1cccco1
| 128.106
| 28.9331
| 0.48037
| 3
| 2
|
9,950
| 2.90631
| 1.60525
| 1.52604
| 2.8918
| 63.12
| -0.2436
| -0.0224
| 0.2212
| 925.8196
| 0.127384
| -420.866771
| -420.858014
| -420.85707
| -420.899771
| 31.584
|
CC1C(O)C1(O)C=O
|
CC1C(O)C1(O)C=O
| true
|
CCC1(C)C(C)C1C
|
C1CC1
| 116.116
| 26.1846
| -1.073
| 3
| 2
|
11,020
| 4.238
| 1.79259
| 1.51936
| 4.9958
| 57.42
| -0.2631
| 0.0067
| 0.2697
| 819.5156
| 0.107605
| -419.700471
| -419.693722
| -419.692778
| -419.73124
| 25.704
|
OC12CC1C(=O)OC2
|
O=C1OCC2(O)CC12
| false
|
CC1CCC2(C)CC12
|
O=C1OCC2CC12
| 114.1
| 24.0158
| -0.7058
| 3
| 1
|
121,520
| 3.46933
| 0.60165
| 0.5379
| 5.5499
| 79.53
| -0.2452
| -0.0376
| 0.2076
| 2,026.523
| 0.145858
| -439.075034
| -439.064734
| -439.06379
| -439.113008
| 35.123
|
CC[NH2+]CC#CC([O-])=O
|
CC[NH2+]CC#CC(=O)[O-]
| false
|
CCCCCCC(C)C
| 127.143
| 30.1164
| -2.677
| 2
| 1
|
|
45,613
| 3.96567
| 1.11612
| 0.92909
| 3.0834
| 73.09
| -0.2333
| -0.0136
| 0.2196
| 1,226.7136
| 0.125688
| -434.067137
| -434.059406
| -434.058461
| -434.099816
| 28.898
|
N=C1CN=C(N1)C1CO1
|
N=C1CN=C(C2CO2)N1
| false
|
CC1CCC(C2CC2)C1
|
N=C1CN=C(C2CO2)N1
| 125.131
| 32.9044
| -0.63583
| 3
| 2
|
74,751
| 3.49509
| 1.57386
| 1.42764
| 3.3061
| 70.79
| -0.235
| 0.0016
| 0.2366
| 956.5861
| 0.136952
| -421.791411
| -421.78457
| -421.783626
| -421.822424
| 27.801
|
CC1=CC2OC1C1OC21
|
CC1=CC2OC1C1OC21
| true
|
CC1CC2CC1C1CC21
|
C1=CC2OC1C1OC21
| 124.139
| 31.079
| 0.4811
| 2
| 0
|
34,527
| 3.99171
| 1.32785
| 1.24852
| 1.5975
| 78.77
| -0.2178
| -0.042
| 0.1759
| 1,016.552
| 0.11288
| -383.429803
| -383.422934
| -383.42199
| -383.46092
| 28.027
|
C#CC1=CC2OC1C=C2
|
C#CC1=CC2C=CC1O2
| false
|
CCC1CC2CCC1C2
|
C1=CC2C=CC1O2
| 118.135
| 34.717
| 0.8832
| 1
| 0
|
68,556
| 2.43424
| 1.91504
| 1.5443
| 2.5063
| 72.59
| -0.2378
| 0.0063
| 0.2441
| 926.1768
| 0.135321
| -421.760283
| -421.752816
| -421.751872
| -421.791678
| 30.209
|
OC12CC(C=C1)C21CO1
|
OC12C=CC(C1)C21CO1
| false
|
CC12CCC(C1)C21CC1
|
C1=CC2CC1C21CO1
| 124.139
| 30.8798
| 0.0762
| 2
| 1
|
102,173
| 2.35955
| 1.09566
| 0.80027
| 3.7422
| 83.17
| -0.2601
| 0.0342
| 0.2943
| 1,477.9224
| 0.191396
| -404.363198
| -404.35207
| -404.351126
| -404.400022
| 39.153
|
COC(CC#N)C(C)C
|
COC(CC#N)C(C)C
| true
|
CCCC(CC)C(C)C
| 127.187
| 35.865
| 1.57108
| 2
| 0
|
|
82,015
| 2.59345
| 1.4456
| 1.31969
| 2.2831
| 69.95
| -0.2382
| 0.0075
| 0.2458
| 1,024.2135
| 0.124457
| -434.01541
| -434.006925
| -434.005981
| -434.048197
| 32.047
|
NC1C2NC2C1(O)C#N
|
N#CC1(O)C(N)C2NC21
| false
|
CCC1(C)C(C)C2CC21
|
C1CC2NC12
| 125.131
| 29.2499
| -2.07762
| 4
| 3
|
70,374
| 2.42963
| 1.55494
| 1.36391
| 3.9898
| 72.76
| -0.2382
| 0.0197
| 0.2579
| 1,023.9396
| 0.134823
| -417.96601
| -417.957344
| -417.956399
| -417.998781
| 33.074
|
CC1(NC2CC12O)C#N
|
CC1(C#N)NC2CC21O
| false
|
CCC1(C)CC2CC21C
|
C1NC2CC12
| 124.143
| 30.5085
| -0.62472
| 3
| 2
|
62,810
| 2.28082
| 1.52988
| 1.35344
| 1.9465
| 82.86
| -0.2393
| 0.015
| 0.2543
| 1,083.5144
| 0.156322
| -385.791016
| -385.782048
| -385.781104
| -385.824109
| 34.962
|
CC1(C)C2CC1(O2)C#C
|
C#CC12CC(O1)C2(C)C
| false
|
CCC12CC(C1)C2(C)C
|
C1C2CC1O2
| 122.167
| 34.835
| 1.1871
| 1
| 0
|
83,710
| 2.62553
| 1.70477
| 1.22063
| 3.6849
| 71.78
| -0.2423
| 0.0281
| 0.2704
| 1,036.8645
| 0.149406
| -439.116797
| -439.108936
| -439.107992
| -439.149346
| 29.961
|
CC1C2OCC2NC1=O
|
CC1C(=O)NC2COC21
| false
|
CC1CC2CCC2C1C
|
O=C1CC2OCC2N1
| 127.143
| 30.8347
| -0.4803
| 2
| 1
|
58,338
| 1.84034
| 1.40723
| 0.93485
| 1.8249
| 80.19
| -0.2505
| -0.0534
| 0.1972
| 1,343.3666
| 0.177956
| -424.265362
| -424.254418
| -424.253474
| -424.301854
| 38.548
|
CC(C)C(C=O)C(C)=O
|
CC(=O)C(C=O)C(C)C
| false
|
CCC(C(C)C)C(C)C
| 128.171
| 35.073
| 1.0465
| 2
| 0
|
|
100,347
| 2.32279
| 1.0761
| 0.90783
| 2.6457
| 88.96
| -0.2464
| -0.0231
| 0.2234
| 1,448.599
| 0.225728
| -389.511729
| -389.500291
| -389.499346
| -389.548441
| 41.809
|
CCC(C)(CC)CC=O
|
CCC(C)(CC)CC=O
| true
|
CCCC(C)(CC)CC
| 128.215
| 39.37
| 2.4017
| 1
| 0
|
|
118,198
| 2.2386
| 1.20183
| 0.89915
| 2.7736
| 76.11
| -0.2302
| 0.0236
| 0.2538
| 1,348.3927
| 0.182327
| -457.555694
| -457.545461
| -457.544516
| -457.591478
| 37.269
|
CN(CCO)CC(N)=O
|
CN(CCO)CC(N)=O
| true
|
CCCC(C)CC(C)C
| 132.163
| 33.7772
| -1.6042
| 3
| 2
|
|
90,597
| 2.36445
| 1.49019
| 1.20966
| 3.7279
| 79.21
| -0.2339
| 0.0003
| 0.2342
| 1,143.4763
| 0.171009
| -403.146724
| -403.137958
| -403.137014
| -403.180243
| 32.895
|
CC1CN2C1C(C)C2=O
|
CC1CN2C(=O)C(C)C12
| false
|
CC1CC2C(C)C(C)C12
|
O=C1CC2CCN12
| 125.171
| 33.829
| 0.483
| 1
| 0
|
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