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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
28,658
| 5.95051
| 1.0402
| 0.88583
| 2.6654
| 86.66
| -0.2173
| -0.0444
| 0.1729
| 1,228.6552
| 0.102132
| -395.752267
| -395.744619
| -395.743675
| -395.78422
| 29.44
|
NC1=NC=C(N=C1)C#C
|
C#Cc1cnc(N)cn1
| false
|
CCC1CCC(C)CC1
|
c1cnccn1
| 119.127
| 34.3794
| 0.0401
| 3
| 1
|
92,774
| 3.56373
| 1.09727
| 0.98949
| 1.6594
| 78.27
| -0.2371
| 0.0152
| 0.2524
| 1,254.3764
| 0.160297
| -419.191114
| -419.182732
| -419.181787
| -419.22452
| 31.706
|
OC1CN=C(C1)N1CC1
|
OC1CN=C(N2CC2)C1
| false
|
CC1CCC(C2CC2)C1
|
C1CN=C(N2CC2)C1
| 126.159
| 34.4988
| -0.5349
| 3
| 1
|
49,729
| 3.03008
| 1.26446
| 1.19916
| 4.1544
| 75.23
| -0.235
| -0.0186
| 0.2164
| 1,097.9763
| 0.136303
| -421.816955
| -421.809223
| -421.808279
| -421.849537
| 29.214
|
O=CC1C2OCC=CC12
|
O=CC1C2C=CCOC12
| false
|
CCC1C2CCCCC12
|
C1=CC2CC2OC1
| 124.139
| 31.924
| 0.3863
| 2
| 0
|
40,315
| 3.09698
| 1.20313
| 1.02682
| 1.7488
| 81.92
| -0.2597
| 0.0906
| 0.3503
| 1,255.0266
| 0.182298
| -387.040716
| -387.031984
| -387.03104
| -387.074677
| 33.651
|
C1CC1C1(CO1)C1CC1
|
C1CC1C1(C2CC2)CO1
| false
|
C1CC1C1(C2CC2)CC1
|
C1CC1C1(C2CC2)CO1
| 124.183
| 34.131
| 1.5754
| 1
| 0
|
115,940
| 3.57663
| 1.05341
| 0.89672
| 2.5231
| 81.69
| -0.2158
| 0.0734
| 0.2891
| 1,344.0956
| 0.196242
| -404.325164
| -404.31647
| -404.315526
| -404.35846
| 33.839
|
OCC1CCN2CC2C1
|
OCC1CCN2CC2C1
| true
|
CCC1CCC2CC2C1
|
C1CCN2CC2C1
| 127.187
| 35.1708
| 0.0729
| 2
| 1
|
9,866
| 6.05871
| 0.92865
| 0.86186
| 1.2366
| 82.21
| -0.2329
| -0.0225
| 0.2104
| 1,295.546
| 0.104655
| -345.329703
| -345.321545
| -345.320601
| -345.362262
| 30.354
|
OC1(CC1)C#CC#C
|
C#CC#CC1(O)CC1
| false
|
CCCCC1(C)CC1
|
C1CC1
| 106.124
| 30.7928
| 0.1479
| 1
| 1
|
32,301
| 2.81351
| 1.56372
| 1.01143
| 2.0077
| 74.41
| -0.2116
| -0.0487
| 0.1629
| 1,114.229
| 0.113596
| -454.000508
| -453.992353
| -453.991408
| -454.034011
| 29.217
|
CNC1=NC=COC1=O
|
CNc1nccoc1=O
| false
|
CCC1CCCCC1C
|
O=c1cncco1
| 126.115
| 32.3197
| 0.0765
| 4
| 1
|
92,446
| 2.15666
| 1.68754
| 1.38973
| 1.5183
| 83.11
| -0.2475
| 0.0635
| 0.311
| 1,093.0634
| 0.208789
| -388.314832
| -388.30647
| -388.305526
| -388.347198
| 34.096
|
CC1CC2CCC1C2O
|
CC1CC2CCC1C2O
| true
|
CC1CC2CCC1C2C
|
C1CC2CCC1C2
| 126.199
| 36.0018
| 1.4133
| 1
| 1
|
68,518
| 2.66448
| 1.87284
| 1.46573
| 0.877
| 63.87
| -0.249
| -0.0165
| 0.2324
| 895.1668
| 0.112491
| -457.724714
| -457.717717
| -457.716772
| -457.755952
| 27.822
|
OC12CC(C3OC13)C2=O
|
O=C1C2CC1(O)C1OC21
| false
|
CC1C2CC1(C)C1CC21
|
O=C1C2CC1C1OC21
| 126.111
| 26.7248
| -0.9125
| 3
| 1
|
73,234
| 2.22763
| 1.93541
| 1.46091
| 4.7357
| 67.55
| -0.2441
| 0.0077
| 0.2519
| 955.9936
| 0.138439
| -455.154249
| -455.1466
| -455.145656
| -455.18625
| 29.615
|
NC12CNC1COC2=O
|
NC12CNC1COC2=O
| true
|
CC1CCC2CCC12C
|
O=C1OCC2NCC12
| 128.131
| 29.6681
| -1.7875
| 4
| 2
|
103,252
| 3.9229
| 1.03997
| 1.00091
| 3.1102
| 72.55
| -0.2455
| 0.0054
| 0.2509
| 1,223.5577
| 0.146809
| -439.071049
| -439.0622
| -439.061256
| -439.104504
| 33.182
|
CC1(CO)C2NC(=O)C12
|
CC1(CO)C2NC(=O)C21
| false
|
CCC1(C)C2CC(C)C21
|
O=C1NC2CC12
| 127.143
| 30.6135
| -0.8868
| 2
| 2
|
105,142
| 2.55325
| 1.23243
| 0.96521
| 2.0094
| 68.4
| -0.2705
| -0.0393
| 0.2312
| 1,189.6362
| 0.099967
| -432.846978
| -432.838051
| -432.837107
| -432.881046
| 31.157
|
NCC1(OC1C#N)C#N
|
N#CC1OC1(C#N)CN
| false
|
CCC1CC1(CC)CC
|
C1CO1
| 123.115
| 27.8844
| -0.87014
| 4
| 1
|
12,184
| 3.7335
| 1.46031
| 1.2129
| 5.3216
| 66.95
| -0.2651
| -0.0445
| 0.2206
| 1,000.1482
| 0.117904
| -362.688466
| -362.680523
| -362.679579
| -362.721275
| 28.175
|
CC1CC(C#N)C1=O
|
CC1CC(C#N)C1=O
| true
|
CCC1CC(C)C1C
|
O=C1CCC1
| 109.128
| 27.891
| 0.73508
| 2
| 0
|
94,191
| 2.76775
| 1.27346
| 1.18906
| 2.0915
| 74.43
| -0.2403
| 0.0582
| 0.2985
| 1,153.5486
| 0.169891
| -440.236109
| -440.226725
| -440.225781
| -440.270278
| 34.738
|
CC1(OCC1O)C1CN1
|
CC1(C2CN2)OCC1O
| false
|
CC1CCC1(C)C1CC1
|
C1CC(C2CN2)O1
| 129.159
| 32.1545
| -0.892
| 3
| 2
|
78,691
| 3.91788
| 1.21213
| 1.10919
| 1.1842
| 86.79
| -0.2081
| 0.0803
| 0.2884
| 1,215.0412
| 0.192737
| -367.118227
| -367.109515
| -367.10857
| -367.150731
| 34.9
|
CN1C2C3C1C2C3(C)C
|
CN1C2C3C1C2C3(C)C
| true
|
CC1C2C3C1C2C3(C)C
|
C1C2C3NC2C13
| 123.199
| 36.1
| 0.9548
| 1
| 0
|
38,722
| 2.43771
| 2.01536
| 1.53566
| 2.2387
| 80.02
| -0.2502
| 0.074
| 0.3242
| 961.2
| 0.186342
| -387.074695
| -387.06782
| -387.066876
| -387.105378
| 29.785
|
C1C2OC22CC1CCC2
|
C1CC2CC3OC3(C1)C2
| false
|
C1CC2CC3CC3(C1)C2
|
C1CC2CC3OC3(C1)C2
| 124.183
| 34.179
| 1.7179
| 1
| 0
|
51,587
| 5.11071
| 0.66726
| 0.64895
| 3.4275
| 75.02
| -0.257
| -0.04
| 0.217
| 1,670.7684
| 0.133901
| -417.985625
| -417.976241
| -417.975297
| -418.021798
| 32.118
|
O=CCC1CN1CC#N
|
N#CCN1CC1CC=O
| false
|
CCCC1CC1CCC
|
C1CN1
| 124.143
| 31.655
| -0.21682
| 3
| 0
|
13,047
| 4.27365
| 1.37689
| 1.0954
| 3.7291
| 64.69
| -0.2448
| -0.0417
| 0.2031
| 1,047.9916
| 0.117426
| -399.795748
| -399.787799
| -399.786855
| -399.829183
| 27.6
|
N=COC1CCC1=O
|
N=COC1CCC1=O
| true
|
CCCC1CCC1C
|
O=C1CCC1
| 113.116
| 27.8977
| 0.34157
| 3
| 1
|
129,460
| 4.54165
| 1.01323
| 0.86335
| 5.7553
| 71.1
| -0.2285
| 0.0112
| 0.2396
| 1,286.934
| 0.126641
| -434.127397
| -434.11914
| -434.118195
| -434.161213
| 30.068
|
NC(=O)CC1=CC=NN1
|
NC(=O)Cc1ccn[nH]1
| false
|
CC(C)CC1CCCC1
|
c1cn[nH]c1
| 125.131
| 31.4861
| -0.5625
| 2
| 2
|
63,220
| 2.34694
| 1.58875
| 1.23362
| 2.1653
| 81.74
| -0.2278
| 0.0181
| 0.2459
| 1,095.1869
| 0.158448
| -382.053687
| -382.044597
| -382.043653
| -382.08704
| 35.011
|
CC1(C)N=CNC1C#C
|
C#CC1NC=NC1(C)C
| false
|
CCC1CCCC1(C)C
|
C1=NCCN1
| 122.171
| 38.3277
| 0.3983
| 2
| 1
|
129,989
| 3.2637
| 1.50663
| 1.03079
| 3.0429
| 61.24
| -0.2483
| -0.0727
| 0.1756
| 1,033.3517
| 0.078296
| -505.964512
| -505.957209
| -505.956265
| -505.996271
| 27.567
|
NC1=NC(O)=NOC1=O
|
Nc1nc(O)noc1=O
| false
|
CC1CCC(C)C(C)C1
|
O=c1cncno1
| 129.075
| 26.6452
| -1.2824
| 6
| 2
|
18,847
| 4.02865
| 2.49477
| 2.07246
| 4.0198
| 61.06
| -0.2407
| -0.0313
| 0.2094
| 667.7867
| 0.097102
| -361.43558
| -361.430097
| -361.429152
| -361.464963
| 22.137
|
O=C1C2C=CC3C2N13
|
O=C1C2C=CC3C2N13
| true
|
CC1C2CCC3C1C23
|
O=C1C2C=CC3C2N13
| 107.112
| 27.052
| -0.2346
| 1
| 0
|
39,320
| 2.82899
| 1.67995
| 1.26991
| 1.7157
| 80.85
| -0.2576
| 0.0817
| 0.3393
| 1,052.9777
| 0.185884
| -387.082138
| -387.074851
| -387.073906
| -387.113663
| 30.082
|
C1CC2C3OC3CCC12
|
C1CC2OC2C2CCC12
| false
|
C1CC2CC2C2CCC12
|
C1CC2OC2C2CCC12
| 124.183
| 34.109
| 1.5738
| 1
| 0
|
12,695
| 3.22767
| 1.97969
| 1.29416
| 3.6914
| 65.55
| -0.2482
| 0.0253
| 0.2734
| 935.2053
| 0.143271
| -401.046563
| -401.038601
| -401.037656
| -401.078841
| 29.007
|
CN1CCC(O)C1=O
|
CN1CCC(O)C1=O
| true
|
CC1CCC(C)C1C
|
O=C1CCCN1
| 115.132
| 28.2608
| -0.7906
| 2
| 1
|
7,267
| 4.41161
| 1.21728
| 0.96627
| 3.0971
| 70.93
| -0.2416
| 0.0085
| 0.2501
| 1,186.9921
| 0.141873
| -397.220994
| -397.211566
| -397.210622
| -397.255901
| 31.748
|
CN(C)C(=O)NC=N
|
CN(C)C(=O)NC=N
| true
|
CCCC(C)C(C)C
| 115.136
| 31.0024
| -0.13533
| 2
| 2
|
|
15,801
| 6.13835
| 0.9026
| 0.85135
| 2.4737
| 76.93
| -0.2407
| -0.0066
| 0.2341
| 1,426.8312
| 0.175723
| -349.024292
| -349.01512
| -349.014176
| -349.058984
| 32.725
|
CCCC(=O)C1CC1
|
CCCC(=O)C1CC1
| true
|
CCCC(C)C1CC1
|
C1CC1
| 112.172
| 32.639
| 1.7656
| 1
| 0
|
64,519
| 3.53664
| 1.45296
| 1.2893
| 3.4093
| 75.26
| -0.2353
| -0.0223
| 0.213
| 1,014.8108
| 0.146988
| -401.877582
| -401.869809
| -401.868865
| -401.909813
| 30.332
|
CC1(C=O)C2C3CN1C23
|
CC1(C=O)C2C3CN1C32
| false
|
CCC1(C)C2CC3C2C31
|
C1C2C3CN1C23
| 123.155
| 31.943
| -0.1122
| 2
| 0
|
124,275
| 4.35011
| 1.09869
| 0.88191
| 2.7382
| 67.39
| -0.2413
| -0.0707
| 0.1705
| 1,225.0148
| 0.101332
| -470.07436
| -470.066114
| -470.06517
| -470.108241
| 29.099
|
CC(=O)C1=NNC(=O)N1
|
CC(=O)c1n[nH]c(=O)[nH]1
| false
|
CC1CCC(C(C)C)C1
|
O=c1[nH]cn[nH]1
| 127.103
| 29.2129
| -0.6994
| 3
| 2
|
37,169
| 3.4041
| 1.72307
| 1.58014
| 1.9274
| 77.74
| -0.2419
| 0.0699
| 0.3117
| 916.4051
| 0.162491
| -385.789229
| -385.783045
| -385.782101
| -385.819265
| 27.448
|
C1C2C1C13COC1C2C3
|
C1C2C3CC4(COC34)C12
| false
|
C1CC23CC(C4CC42)C13
|
C1C2C3CC4(COC34)C12
| 122.167
| 31.877
| 1.0412
| 1
| 0
|
53,819
| 3.35417
| 1.20315
| 0.90054
| 0.9837
| 71.74
| -0.2323
| -0.0268
| 0.2055
| 1,253.268
| 0.136641
| -455.19591
| -455.186954
| -455.186009
| -455.230323
| 31.862
|
NC(=O)C(=O)N1CCC1
|
NC(=O)C(=O)N1CCC1
| true
|
CC(C)C(C)C1CCC1
|
C1CNC1
| 128.131
| 30.3914
| -1.296
| 2
| 1
|
72,222
| 3.2742
| 1.7023
| 1.37884
| 0.5102
| 77.74
| -0.2134
| 0.0659
| 0.2793
| 997.079
| 0.172857
| -403.120787
| -403.113354
| -403.11241
| -403.152469
| 30.017
|
CC12CN3CCC(O1)C23
|
CC12CN3CCC(O1)C32
| false
|
CC12CC3CCC(C1)C32
|
C1CN2CC3OC1C32
| 125.171
| 33.256
| 0.2318
| 2
| 0
|
84,793
| 2.6466
| 1.30888
| 1.10043
| 2.4553
| 83.46
| -0.2366
| -0.0101
| 0.2265
| 1,209.4786
| 0.181718
| -387.128584
| -387.119182
| -387.118237
| -387.163073
| 34.971
|
CC1C=CCC1C(C)=O
|
CC(=O)C1CC=CC1C
| false
|
CC(C)C1CCCC1C
|
C1=CCCC1
| 124.183
| 37.092
| 1.7876
| 1
| 0
|
53,909
| 2.12749
| 1.55818
| 1.04883
| 4.4761
| 74.38
| -0.2327
| 0.0138
| 0.2465
| 1,151.5756
| 0.135181
| -417.976197
| -417.966981
| -417.966037
| -418.010518
| 34.039
|
NC(=O)C(C#C)C1CN1
|
C#CC(C(N)=O)C1CN1
| false
|
CCC(C(C)C)C1CC1
|
C1CN1
| 124.143
| 33.3081
| -1.3071
| 2
| 2
|
10,962
| 5.58587
| 1.29425
| 1.18203
| 2.7077
| 68.92
| -0.2439
| 0.0817
| 0.3256
| 1,069.0225
| 0.151746
| -384.894283
| -384.885999
| -384.885055
| -384.926937
| 30.347
|
COC1CC2(C)OC12
|
COC1CC2(C)OC12
| true
|
CCC1CC2(C)CC12
|
C1CC2OC12
| 114.144
| 28.692
| 0.5626
| 2
| 0
|
83,020
| 2.98235
| 1.32393
| 1.15065
| 3.8819
| 76.42
| -0.2502
| -0.053
| 0.1972
| 1,085.5754
| 0.124885
| -400.757484
| -400.749504
| -400.748559
| -400.790242
| 29.783
|
OC1C2CC=C(C#N)C12
|
N#CC1=CCC2C(O)C12
| false
|
CCC1CCC2C(C)C12
|
C1=CC2CC2C1
| 121.139
| 31.2998
| 0.44698
| 2
| 1
|
92,194
| 3.14
| 1.53772
| 1.30612
| 1.726
| 82.27
| -0.2357
| 0.0873
| 0.3231
| 1,058.2526
| 0.184489
| -387.032419
| -387.025059
| -387.024115
| -387.063729
| 31.022
|
CC1CC2OC3CC12C3
|
CC1CC2OC3CC12C3
| true
|
CC1CC2CC3CC12C3
|
C1CC23CC(C2)OC13
| 124.183
| 34.109
| 1.5738
| 1
| 0
|
41,598
| 2.79945
| 1.76153
| 1.63805
| 0.6036
| 76.85
| -0.2076
| 0.07
| 0.2777
| 941.3593
| 0.174627
| -403.105917
| -403.098998
| -403.098054
| -403.137121
| 28.345
|
C1OC2C1N1CCCC21
|
C1CC2C3OCC3N2C1
| false
|
C1CC2C(C1)C1CCC21
|
C1CC2C3OCC3N2C1
| 125.171
| 33.256
| 0.2318
| 2
| 0
|
46,779
| 2.71648
| 1.6625
| 1.30417
| 3.1622
| 79.56
| -0.2498
| 0.0211
| 0.271
| 1,037.1738
| 0.174201
| -403.154535
| -403.147146
| -403.146202
| -403.186225
| 30.209
|
N=C1CCC2CC(C2)O1
|
N=C1CCC2CC(C2)O1
| true
|
CC1CCC2CC(C1)C2
|
N=C1CCC2CC(C2)O1
| 125.171
| 34.5577
| 1.55267
| 2
| 1
|
77,928
| 2.18468
| 1.39518
| 1.33632
| 1.6354
| 83.2
| -0.2341
| 0.072
| 0.3061
| 1,173.6866
| 0.192481
| -404.271197
| -404.261139
| -404.260195
| -404.305611
| 37.781
|
CC1N2C(C)C1(O)C2C
|
CC1N2C(C)C1(O)C2C
| true
|
CC1C2C(C)C1(C)C2C
|
C1C2CN1C2
| 127.187
| 35.1748
| 0.2122
| 2
| 1
|
48,564
| 3.57145
| 1.55514
| 1.27155
| 2.7517
| 77.62
| -0.2325
| -0.0238
| 0.2086
| 988.636
| 0.136877
| -384.672459
| -384.66549
| -384.664546
| -384.703756
| 27.986
|
O=CC12C=CC3CC1C23
|
O=CC12C=CC3CC1C32
| false
|
CCC12CCC3CC1C32
|
C1=CC2C3CC1C23
| 120.151
| 32.724
| 1.0074
| 1
| 0
|
47,845
| 2.4575
| 1.54379
| 1.07962
| 1.9386
| 77.26
| -0.2373
| -0.0247
| 0.2125
| 1,127.8561
| 0.160519
| -423.034552
| -423.026384
| -423.02544
| -423.067394
| 31.367
|
O=C1CCOCC=CC1
|
O=C1CC=CCOCC1
| false
|
CC1CCCCCCC1
|
O=C1CC=CCOCC1
| 126.155
| 34.2
| 0.9221
| 2
| 0
|
27,490
| 2.00847
| 1.94182
| 0.99341
| 3.8628
| 71.75
| -0.2528
| -0.0383
| 0.2145
| 1,125.3753
| 0.114729
| -450.213681
| -450.205678
| -450.204734
| -450.246733
| 29.435
|
CC1=NC(=O)NC(=N)N1
|
Cc1nc(=O)[nH]c(=N)[nH]1
| false
|
CC1CC(C)CC(C)C1
|
N=c1[nH]cnc(=O)[nH]1
| 126.119
| 29.8001
| -1.11411
| 3
| 3
|
113,957
| 2.86729
| 1.02152
| 0.85402
| 2.7668
| 79.09
| -0.2451
| 0.0738
| 0.3189
| 1,423.4002
| 0.181576
| -424.176617
| -424.167236
| -424.166292
| -424.211826
| 35.035
|
OCC1CC1OC1CC1
|
OCC1CC1OC1CC1
| true
|
CCC1CC1CC1CC1
|
C1CC1OC1CC1
| 128.171
| 33.0878
| 0.5462
| 2
| 1
|
75,793
| 2.55743
| 1.33159
| 1.19608
| 1.0013
| 63.07
| -0.2624
| -0.0458
| 0.2166
| 1,068.042
| 0.108956
| -494.904063
| -494.895233
| -494.894289
| -494.937811
| 32.002
|
OC1C(=O)CC1(O)C=O
|
O=CC1(O)CC(=O)C1O
| false
|
CCC1(C)CC(C)C1C
|
O=C1CCC1
| 130.099
| 26.6446
| -1.7499
| 4
| 2
|
80,644
| 2.73864
| 1.53217
| 1.20024
| 4.1426
| 80.48
| -0.2322
| 0.0351
| 0.2673
| 1,092.8282
| 0.172859
| -403.162966
| -403.155022
| -403.154078
| -403.195518
| 31.121
|
CC1C2CC(C2)N1C=O
|
CC1C2CC(C2)N1C=O
| true
|
CCC1C2CC(C2)C1C
|
C1NC2CC1C2
| 125.171
| 33.877
| 0.6255
| 1
| 0
|
104,216
| 2.62673
| 1.25707
| 1.19005
| 1.7063
| 78.2
| -0.2494
| 0.0758
| 0.3252
| 1,197.4124
| 0.180001
| -424.194373
| -424.184743
| -424.183799
| -424.228771
| 35.787
|
CCC1(C)OCC11CO1
|
CCC1(C)OCC12CO2
| false
|
CCC1(C)CCC12CC2
|
C1OCC12CO2
| 128.171
| 33.331
| 0.9543
| 2
| 0
|
43,900
| 2.78136
| 1.43217
| 1.12366
| 2.9534
| 70.66
| -0.2454
| -0.0436
| 0.2018
| 1,062.7349
| 0.112892
| -416.791183
| -416.783499
| -416.782555
| -416.823654
| 28.775
|
O=C1CC2(CNC12)C#N
|
N#CC12CNC1C(=O)C2
| false
|
CCC12CCC1C(C)C2
|
O=C1CC2CNC12
| 122.127
| 29.4607
| -0.55902
| 3
| 1
|
94,235
| 2.90322
| 1.12272
| 1.03005
| 3.671
| 82.87
| -0.2437
| 0.0327
| 0.2763
| 1,290.1306
| 0.193072
| -404.375455
| -404.365509
| -404.364565
| -404.41011
| 37.212
|
CC1CCC1(C)NC=O
|
CC1CCC1(C)NC=O
| true
|
CCCC1(C)CCC1C
|
C1CCC1
| 127.187
| 36.0027
| 0.921
| 1
| 1
|
12,478
| 3.48789
| 1.93276
| 1.36835
| 3.5613
| 66.12
| -0.2565
| 0.0202
| 0.2767
| 903.6284
| 0.1442
| -400.997818
| -400.990541
| -400.989597
| -401.029609
| 27.282
|
N=C1COCCCO1
|
N=C1COCCCO1
| true
|
CC1CCCCCC1
|
N=C1COCCCO1
| 115.132
| 29.1147
| 0.40057
| 3
| 1
|
47,500
| 2.7677
| 1.45272
| 1.12224
| 1.7838
| 75.68
| -0.2381
| -0.0157
| 0.2224
| 1,120.6797
| 0.159726
| -423.040002
| -423.032051
| -423.031107
| -423.072545
| 31.295
|
O=C1CCOC2(CC2)C1
|
O=C1CCOC2(CC2)C1
| true
|
CC1CCCC2(CC2)C1
|
O=C1CCOC2(CC2)C1
| 126.155
| 32.158
| 0.8985
| 2
| 0
|
119,322
| 2.39051
| 1.07994
| 0.88385
| 2.4324
| 72.03
| -0.2559
| -0.0322
| 0.2237
| 1,355.0923
| 0.156889
| -460.136241
| -460.12645
| -460.125506
| -460.172079
| 33.96
|
OCCC1(COC1)C=O
|
O=CC1(CCO)COC1
| false
|
CCCC1(CC)CCC1
|
C1COC1
| 130.143
| 31.0188
| -0.4157
| 3
| 1
|
68,654
| 5.1929
| 0.87956
| 0.8618
| 4.4588
| 77.88
| -0.2745
| 0.0042
| 0.2787
| 1,388.6262
| 0.158039
| -423.009329
| -423.000586
| -422.999642
| -423.044859
| 32.304
|
CC12CC(C1)(C2)OC=O
|
CC12CC(OC=O)(C1)C2
| false
|
CCCC12CC(C)(C1)C2
|
C1C2CC1C2
| 126.155
| 31.838
| 1.102
| 2
| 0
|
13,759
| 3.81259
| 2.08815
| 1.54287
| 2.7387
| 57.04
| -0.2624
| -0.0006
| 0.2618
| 795.2477
| 0.109069
| -415.86883
| -415.862249
| -415.861305
| -415.899466
| 25.226
|
[O-]C(=O)C1CN1C=[NH2+]
|
[NH2+]=CN1CC1C(=O)[O-]
| false
|
CCC1CC1C(C)C
|
C1CN1
| 114.104
| 23.4904
| -3.7921
| 2
| 1
|
4,873
| 4.61603
| 1.35921
| 1.10107
| 1.7273
| 65.09
| -0.1846
| 0.0422
| 0.2268
| 1,033.5172
| 0.119655
| -399.826601
| -399.818803
| -399.817859
| -399.858926
| 28.887
|
OCC1=CC=C(O)N1
|
OCc1ccc(O)[nH]1
| false
|
CCC1CCC(C)C1
|
c1cc[nH]c1
| 113.116
| 28.3803
| 0.2126
| 2
| 3
|
42,930
| 2.65506
| 1.42475
| 1.14371
| 3.4777
| 74.36
| -0.2418
| 0.006
| 0.2478
| 1,091.6064
| 0.123331
| -400.697852
| -400.689647
| -400.688703
| -400.731245
| 30.538
|
O=C1C2CC2N1CC#C
|
C#CCN1C(=O)C2CC21
| false
|
CCCC1C(C)C2CC12
|
O=C1NC2CC12
| 121.139
| 32.441
| -0.1497
| 1
| 0
|
37,331
| 3.11017
| 1.79427
| 1.71867
| 0.1401
| 83.37
| -0.2498
| 0.0967
| 0.3465
| 920.0119
| 0.187677
| -349.92902
| -349.92285
| -349.921906
| -349.958938
| 28.375
|
C1C2C1C1CC2C2CC12
|
C1C2C1C1CC2C2CC21
| false
|
C1C2C1C1CC2C2CC21
|
C1C2C1C1CC2C2CC21
| 120.195
| 34.791
| 1.9083
| 0
| 0
|
108,648
| 2.1738
| 1.58184
| 0.93394
| 2.8419
| 76.54
| -0.2395
| -0.0134
| 0.2261
| 1,222.7403
| 0.146957
| -439.137805
| -439.128164
| -439.12722
| -439.173531
| 33.856
|
CC1=C(CO)C(=O)NC1
|
CC1=C(CO)C(=O)NC1
| true
|
CCC1C(C)CCC1C
|
O=C1C=CCN1
| 127.143
| 32.7955
| -0.575
| 2
| 2
|
20,794
| 3.12562
| 1.75908
| 1.22463
| 3.3749
| 70.72
| -0.2415
| -0.0032
| 0.2383
| 1,009.4195
| 0.141862
| -363.875403
| -363.867189
| -363.866245
| -363.908946
| 29.063
|
CCC1=C(C)ON=C1
|
CCc1cnoc1C
| false
|
CCC1CCCC1C
|
c1cnoc1
| 111.144
| 30.618
| 1.54542
| 2
| 0
|
121,541
| 5.4275
| 0.4945
| 0.46915
| 1.8976
| 84.54
| -0.2539
| 0.0162
| 0.2701
| 2,335.1671
| 0.156235
| -422.957962
| -422.947668
| -422.946724
| -422.995702
| 34.788
|
CCOCC#CC1CO1
|
CCOCC#CC1CO1
| true
|
CCCCCCC1CC1
|
C1CO1
| 126.155
| 34.009
| 0.4251
| 2
| 0
|
50,678
| 1.94233
| 1.74056
| 1.0413
| 2.5828
| 74.27
| -0.2474
| -0.0232
| 0.2242
| 1,140.2374
| 0.134671
| -421.796506
| -421.78773
| -421.786786
| -421.831241
| 31.499
|
O=CC1COCC1C#C
|
C#CC1COCC1C=O
| false
|
CCC1CCCC1CC
|
C1CCOC1
| 124.139
| 32.696
| 0.0811
| 2
| 0
|
35,771
| 3.8384
| 1.18464
| 0.99986
| 2.8818
| 78.12
| -0.2463
| 0.0386
| 0.2849
| 1,188.9578
| 0.148648
| -401.885022
| -401.877144
| -401.8762
| -401.917377
| 30.945
|
C#CC1CC2NC2CO1
|
C#CC1CC2NC2CO1
| true
|
CCC1CCC2CC2C1
|
C1CC2NC2CO1
| 123.155
| 33.9017
| -0.2511
| 2
| 1
|
1,787
| 5.11709
| 1.77841
| 1.58367
| 2.0298
| 60.44
| -0.2559
| 0.0833
| 0.3393
| 838.6633
| 0.146244
| -346.840727
| -346.832489
| -346.831545
| -346.872904
| 29.687
|
CC1OC1(C)CO
|
CC1OC1(C)CO
| true
|
CCC1(C)CC1C
|
C1CO1
| 102.133
| 26.0378
| 0.1561
| 2
| 1
|
125,618
| 4.63054
| 0.79628
| 0.71476
| 1.6083
| 74.83
| -0.2469
| 0.0157
| 0.2626
| 1,575.1226
| 0.14856
| -435.301544
| -435.29225
| -435.291306
| -435.337063
| 32.578
|
CC1=NNC(CCO)=N1
|
Cc1n[nH]c(CCO)n1
| false
|
CCCC1CCC(C)C1
|
c1nc[nH]n1
| 127.147
| 31.9095
| -0.35208
| 3
| 2
|
20,590
| 3.484
| 1.90092
| 1.23936
| 5.1413
| 60.23
| -0.2684
| -0.065
| 0.2034
| 890.9633
| 0.081791
| -414.65301
| -414.645679
| -414.644735
| -414.684968
| 25.132
|
CC1=C(C=O)N=NO1
|
Cc1onnc1C=O
| false
|
CCC1CCCC1C
|
c1conn1
| 112.088
| 24.4225
| 0.19052
| 4
| 0
|
20,814
| 3.30256
| 1.83959
| 1.30391
| 2.5994
| 74.45
| -0.2275
| 0.0274
| 0.2549
| 975.4845
| 0.155117
| -344.015658
| -344.007399
| -344.006455
| -344.049083
| 29.453
|
CCC1=CC=NN1C
|
CCc1ccnn1C
| false
|
CCC1CCCC1C
|
c1cn[nH]c1
| 110.16
| 32.586
| 0.9825
| 2
| 0
|
115,516
| 4.34881
| 0.75211
| 0.69487
| 2.4715
| 81.96
| -0.2608
| 0.0774
| 0.3382
| 1,662.9332
| 0.206171
| -425.43208
| -425.42202
| -425.421075
| -425.468368
| 37.007
|
OCC1CCC(CO)C1
|
OCC1CCC(CO)C1
| true
|
CCC1CCC(CC)C1
|
C1CCCC1
| 130.187
| 35.0026
| 0.3873
| 2
| 2
|
60,285
| 4.3643
| 0.72338
| 0.64716
| 2.2901
| 87.62
| -0.2471
| 0.0296
| 0.2767
| 1,803.3625
| 0.192964
| -404.353681
| -404.343587
| -404.342643
| -404.3902
| 36.275
|
CC(C)CN=C1CCO1
|
CC(C)CN=C1CCO1
| true
|
CC(C)CCC1CCC1
|
N=C1CCO1
| 127.187
| 37.709
| 1.4612
| 2
| 0
|
40,117
| 2.16988
| 2.07489
| 1.27058
| 1.8611
| 80.79
| -0.2377
| 0.0109
| 0.2487
| 1,031.3347
| 0.159841
| -385.867237
| -385.859567
| -385.858623
| -385.899586
| 30.798
|
C1CC11CC=CC11CO1
|
C1=CC2(CO2)C2(C1)CC2
| false
|
C1CC2(CC2)C2(C1)CC2
|
C1=CC2(CO2)C2(C1)CC2
| 122.167
| 34.107
| 1.4955
| 1
| 0
|
88,191
| 3.36102
| 1.22252
| 1.06091
| 1.8654
| 79.12
| -0.2288
| 0.0204
| 0.2493
| 1,178.292
| 0.15978
| -423.006911
| -422.998715
| -422.997771
| -423.039508
| 32.049
|
OC1CC11COCC=C1
|
OC1CC12C=CCOC2
| false
|
CC1CC12CCCCC2
|
C1=CC2(CC2)COC1
| 126.155
| 33.0158
| 0.3238
| 2
| 1
|
129,744
| 3.41454
| 1.12954
| 0.88503
| 2.3421
| 62.67
| -0.2324
| -0.0178
| 0.2147
| 1,206.9332
| 0.08858
| -489.884132
| -489.876115
| -489.875171
| -489.917717
| 28.338
|
NC1=C(OC=O)C=NO1
|
Nc1oncc1OC=O
| false
|
CCCC1CCCC1C
|
c1cnoc1
| 128.087
| 27.6074
| -0.208
| 5
| 1
|
96,926
| 2.39461
| 1.36866
| 1.12262
| 2.0733
| 83.04
| -0.2441
| 0.0267
| 0.2708
| 1,220.3747
| 0.168866
| -403.126587
| -403.116846
| -403.115902
| -403.161151
| 35.217
|
CN=C1OC2C(C)C12C
|
CN=C1OC2C(C)C12C
| true
|
CCC1CC2C(C)C12C
|
N=C1OC2CC12
| 125.171
| 35.503
| 1.0695
| 2
| 0
|
23,514
| 3.92825
| 1.33086
| 1.19311
| 1.0415
| 75.57
| -0.2221
| 0.0108
| 0.2329
| 1,047.3438
| 0.137744
| -417.921495
| -417.914488
| -417.913544
| -417.952839
| 28.357
|
ON=C1CN2CC3C2C13
|
ON=C1CN2CC3C1C32
| false
|
CCC1CC2CC3C1C23
|
N=C1CN2CC3C1C32
| 124.143
| 31.5625
| -0.2396
| 3
| 1
|
53,786
| 2.36246
| 1.31671
| 1.18787
| 3.8761
| 62.4
| -0.2439
| -0.0986
| 0.1453
| 1,086.6101
| 0.085654
| -489.903234
| -489.893653
| -489.892708
| -489.938593
| 31.97
|
NC(=N)C(=O)C(=O)C=O
|
N=C(N)C(=O)C(=O)C=O
| false
|
CCC(C)C(C)C(C)C
| 128.087
| 27.9921
| -1.74053
| 4
| 2
|
|
33,986
| 2.35872
| 1.7118
| 1.20626
| 3.3609
| 78.58
| -0.2496
| 0.0072
| 0.2568
| 1,052.2395
| 0.136753
| -380.822541
| -380.814786
| -380.813842
| -380.854771
| 30.091
|
N#CC12NC1CC21CC1
|
N#CC12NC1CC21CC1
| true
|
CCC12CC1CC21CC1
|
C1CC12CC1NC12
| 120.155
| 31.5517
| 0.40448
| 2
| 1
|
20,138
| 5.38914
| 1.39778
| 1.27159
| 1.5337
| 68.16
| -0.2333
| 0.0709
| 0.3043
| 982.3796
| 0.143202
| -363.781924
| -363.77497
| -363.774026
| -363.813464
| 26.686
|
C1NC1C1OC2CC12
|
C1NC1C1OC2CC21
| false
|
C1CC1C1CC2CC21
|
C1NC1C1OC2CC21
| 111.144
| 28.5587
| -0.2545
| 2
| 1
|
115,767
| 2.61022
| 0.95562
| 0.7545
| 3.8835
| 80.93
| -0.2762
| 0.01
| 0.2862
| 1,546.1753
| 0.181328
| -424.24572
| -424.23603
| -424.235086
| -424.281329
| 34.778
|
CCC1CCC1OC=O
|
CCC1CCC1OC=O
| true
|
CCCC1CCC1CC
|
C1CCC1
| 128.171
| 33.952
| 1.348
| 2
| 0
|
40,622
| 4.36104
| 1.11338
| 1.09455
| 2.1303
| 72.37
| -0.243
| -0.0069
| 0.2362
| 1,143.6873
| 0.136407
| -421.743433
| -421.736348
| -421.735404
| -421.775351
| 27.901
|
C1OC1C1C2OC1C=C2
|
C1=CC2OC1C2C1CO1
| false
|
C1CC1C1C2CCC1C2
|
C1=CC2OC1C2C1CO1
| 124.139
| 31.031
| 0.3386
| 2
| 0
|
124,220
| 4.82645
| 0.99646
| 0.90382
| 1.8584
| 72.3
| -0.2419
| 0.0047
| 0.2466
| 1,283.8347
| 0.125203
| -434.090021
| -434.081737
| -434.080793
| -434.124018
| 29.918
|
CC(=N)OC1=CC=NN1
|
CC(=N)Oc1ccn[nH]1
| false
|
CC(C)CC1CCCC1
|
c1cn[nH]c1
| 125.131
| 32.6164
| 0.78567
| 3
| 2
|
65,739
| 3.131
| 1.19675
| 1.10138
| 3.3433
| 70.57
| -0.2684
| 0.0092
| 0.2776
| 1,157.4218
| 0.135445
| -455.16309
| -455.154574
| -455.15363
| -455.196691
| 31.066
|
CC1(CN=CO1)OC=N
|
CC1(OC=N)CN=CO1
| false
|
CCCC1(C)CCCC1
|
C1=NCCO1
| 128.131
| 32.7177
| 0.38477
| 4
| 1
|
5,940
| 4.45071
| 1.17503
| 1.16449
| 1.9488
| 69.3
| -0.2626
| 0.0386
| 0.3013
| 1,092.5894
| 0.150409
| -384.908121
| -384.89864
| -384.897696
| -384.941699
| 35.263
|
CC(O)(CO)CC#C
|
C#CCC(C)(O)CO
| false
|
CCCC(C)(C)CC
| 114.144
| 31.1596
| -0.247
| 2
| 2
|
|
130,514
| 3.9937
| 1.73686
| 1.21044
| 0.672
| 76.39
| -0.2378
| -0.0974
| 0.1403
| 922.3598
| 0.092208
| -415.604051
| -415.598174
| -415.59723
| -415.634205
| 23.467
|
O1N=CC=C2N=CC=C12
|
c1cc2nccc-2on1
| false
|
C1CCC2CCCC2C1
|
c1cc2nccc-2on1
| 120.111
| 30.92
| 1.1744
| 3
| 0
|
94,126
| 1.86892
| 1.51884
| 1.28677
| 4.144
| 82.29
| -0.2772
| 0.011
| 0.2882
| 1,132.3664
| 0.146032
| -364.78549
| -364.776232
| -364.775288
| -364.819276
| 34.472
|
CC1CCC1(C#C)C#N
|
C#CC1(C#N)CCC1C
| false
|
CCC1(CC)CCC1C
|
C1CCC1
| 119.167
| 35.277
| 1.55948
| 1
| 0
|
63,883
| 2.69535
| 1.58465
| 1.33078
| 2.6348
| 74.58
| -0.2488
| -0.0138
| 0.235
| 1,036.2439
| 0.158558
| -423.023131
| -423.014903
| -423.013959
| -423.055424
| 32.353
|
CC1(C)CC2OC1C2=O
|
CC1(C)CC2OC1C2=O
| true
|
CC1C2CC1C(C)(C)C2
|
O=C1C2CCC1O2
| 126.155
| 32.066
| 0.7528
| 2
| 0
|
119,887
| 4.1243
| 0.89181
| 0.76258
| 0.8684
| 85.38
| -0.2348
| 0.0375
| 0.2723
| 1,569.4781
| 0.195532
| -404.384289
| -404.375062
| -404.374118
| -404.418716
| 34.466
|
CCOC1=NCCCC1
|
CCOC1=NCCCC1
| true
|
CCCC1CCCCC1
|
C1=NCCCC1
| 127.187
| 37.779
| 1.6053
| 2
| 0
|
59,218
| 2.51823
| 1.41451
| 1.01396
| 3.8066
| 78.56
| -0.2437
| -0.0114
| 0.2322
| 1,219.4089
| 0.170006
| -403.136888
| -403.127868
| -403.126924
| -403.170698
| 33.873
|
CC(C)C1C2CN2C1=O
|
CC(C)C1C(=O)N2CC12
| false
|
CC(C)C1C(C)C2CC21
|
O=C1CC2CN12
| 125.171
| 33.829
| 0.483
| 1
| 0
|
106,467
| 3.12546
| 1.37422
| 1.18527
| 1.4609
| 82.71
| -0.2277
| 0.0256
| 0.2533
| 1,120.26
| 0.184344
| -387.083908
| -387.075857
| -387.074913
| -387.116112
| 32.626
|
OCC12CC(C1)C=CC2
|
OCC12CC=CC(C1)C2
| false
|
CCC12CCCC(C1)C2
|
C1=CC2CC(C1)C2
| 124.183
| 35.9998
| 1.335
| 1
| 1
|
29,687
| 2.43059
| 1.51655
| 0.95058
| 0.8837
| 84.69
| -0.1676
| 0.06
| 0.2277
| 1,264.4253
| 0.169065
| -403.193668
| -403.183111
| -403.182166
| -403.229453
| 37.032
|
CN1C(C)=CC(C)=C1O
|
Cc1cc(C)n(C)c1O
| false
|
CC1CC(C)C(C)C1C
|
c1cc[nH]c1
| 125.171
| 36.5518
| 1.34754
| 2
| 1
|
113,805
| 3.99147
| 0.79415
| 0.72583
| 2.272
| 80.25
| -0.2597
| 0.0774
| 0.3371
| 1,617.022
| 0.181121
| -424.186518
| -424.176695
| -424.175751
| -424.222432
| 35.82
|
CC1CC1C1OC1CO
|
CC1CC1C1OC1CO
| true
|
CCC1CC1C1CC1C
|
C1CC1C1CO1
| 128.171
| 33.0178
| 0.4021
| 2
| 1
|
72,294
| 2.69622
| 2.33038
| 1.59018
| 1.2436
| 84.64
| -0.1925
| -0.0306
| 0.1619
| 890.3966
| 0.15958
| -348.634802
| -348.627959
| -348.627015
| -348.665256
| 29.594
|
CC12CC=C3C4C(C14)C23
|
CC12CC=C3C4C(C31)C42
| false
|
CC12CCC3C4C(C31)C42
|
C1=C2C3C(C1)C1C2C31
| 118.179
| 34.767
| 1.8284
| 0
| 0
|
72,617
| 2.16765
| 1.94323
| 1.60141
| 2.9613
| 70.72
| -0.2182
| 0.0733
| 0.2916
| 942.6507
| 0.148039
| -439.028206
| -439.02039
| -439.019446
| -439.060036
| 31.602
|
OC12CCC1(O)C1NC21
|
OC12CCC1(O)C1NC12
| false
|
CC12CCC1(C)C1CC12
|
C1CC2C1C1NC21
| 127.143
| 29.8453
| -1.4036
| 3
| 3
|
71,719
| 2.33888
| 2.11708
| 1.75123
| 0.6548
| 73.54
| -0.2403
| 0.0713
| 0.3116
| 902.4876
| 0.147069
| -401.869367
| -401.861893
| -401.860949
| -401.90077
| 29.963
|
CC12OC3C4C1N4C23C
|
CC12OC3C4C1N4C32C
| false
|
CC12CC3C4C1C4C32C
|
O1C2C3C1C1C2N31
| 123.155
| 31.098
| -0.0174
| 2
| 0
|
62,988
| 2.31246
| 1.60813
| 1.28585
| 3.9561
| 68.77
| -0.2746
| 0.0182
| 0.2928
| 1,022.4621
| 0.122273
| -437.856496
| -437.848061
| -437.847116
| -437.889283
| 31.76
|
CC1(O)C2OC2C1C#N
|
CC1(O)C(C#N)C2OC21
| false
|
CCC1C2CC2C1(C)C
|
C1CC2OC12
| 125.127
| 28.3878
| -0.34182
| 3
| 1
|
52,810
| 2.77704
| 1.08282
| 0.91469
| 0.0829
| 91.7
| -0.2373
| 0.0586
| 0.2959
| 1,399.8454
| 0.181105
| -349.908246
| -349.89858
| -349.897636
| -349.943612
| 35.846
|
CC#CC1(C)CC2CC12
|
CC#CC1(C)CC2CC21
| false
|
CCCC1(C)CC2CC21
|
C1CC2CC12
| 120.195
| 37.771
| 2.0558
| 0
| 0
|
70,222
| 3.28659
| 1.36889
| 1.12207
| 3.5718
| 73.36
| -0.2489
| 0.0304
| 0.2792
| 1,097.8363
| 0.148306
| -439.08394
| -439.075985
| -439.07504
| -439.116357
| 31.394
|
OC12CC1OC(=N)CC2
|
N=C1CCC2(O)CC2O1
| false
|
CC1CCC2(C)CC2C1
|
N=C1CCC2CC2O1
| 127.143
| 31.4005
| 0.27747
| 3
| 2
|
91,600
| 2.24549
| 2.04338
| 1.45891
| 2.6463
| 71
| -0.263
| 0.021
| 0.284
| 960.8419
| 0.150106
| -439.111954
| -439.104665
| -439.103721
| -439.14358
| 28.999
|
CC1CC2OC1C(=N)O2
|
CC1CC2OC(=N)C1O2
| false
|
CC1CC2CC(C)C1C2
|
N=C1OC2CCC1O2
| 127.143
| 31.2537
| 0.74497
| 3
| 1
|
108,451
| 2.34325
| 1.66822
| 1.22649
| 4.2567
| 72.01
| -0.2513
| 0.0223
| 0.2736
| 1,058.0365
| 0.148638
| -439.088954
| -439.080704
| -439.07976
| -439.121873
| 31.28
|
OCC12CCC1NC2=O
|
O=C1NC2CCC12CO
| false
|
CCC12CCC1CC2C
|
O=C1NC2CCC12
| 127.143
| 30.6835
| -0.7427
| 2
| 2
|
38,470
| 3.62767
| 1.63963
| 1.51661
| 1.9532
| 75.07
| -0.2373
| 0.0635
| 0.3008
| 917.5077
| 0.149903
| -401.81456
| -401.808229
| -401.807285
| -401.844784
| 27.374
|
C1C2C3C4CC3(CN12)O4
|
C1C2C3C4CC3(CN12)O4
| true
|
C1C2CC34CC(C3)C4C12
|
C1C2C3C4CC3(CN12)O4
| 123.155
| 31.072
| -0.1583
| 2
| 0
|
112,887
| 2.57838
| 1.29439
| 1.06095
| 2.8098
| 74.65
| -0.2186
| -0.0328
| 0.1858
| 1,206.2808
| 0.171032
| -440.291215
| -440.28217
| -440.281226
| -440.325272
| 33.753
|
CN1CC(CO)C(=O)C1
|
CN1CC(=O)C(CO)C1
| false
|
CCC1CC(C)CC1C
|
O=C1CCNC1
| 129.159
| 33.0798
| -0.8906
| 3
| 1
|
107,185
| 2.67052
| 1.41157
| 1.13137
| 0.622
| 78.68
| -0.2374
| 0.0636
| 0.301
| 1,145.7037
| 0.170808
| -403.071376
| -403.062717
| -403.061772
| -403.104748
| 33.234
|
CN1C2C3CC3(CO)C12
|
CN1C2C3CC3(CO)C21
| false
|
CCC12CC1C1C(C)C12
|
C1C2C1C1NC21
| 125.171
| 32.9648
| -0.3188
| 2
| 1
|
5,176
| 5.84303
| 1.57973
| 1.24353
| 0.8095
| 63.24
| -0.2113
| -0.0119
| 0.1994
| 894.0098
| 0.098712
| -394.851444
| -394.845
| -394.844055
| -394.882226
| 23.909
|
O=CNC1=NC=CN1
|
O=CNc1ncc[nH]1
| false
|
CCCC1CCCC1
|
c1c[nH]cn1
| 111.104
| 28.2744
| -0.022
| 2
| 2
|
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